#$Id: all.mat 21222 2015-07-29 18:49:10Z kevin60105 $ /*********************************************************************************** * * * NEMO 5 MATERIAL DATABASE * * * * most of it is imported from NEMO-1D material files * * * * naming of ternary and quaternary alloys follows * * Vurgaftman, J. Appl. Phys. 89, 5815 (2001) * * * * initial import and restructuring by Sebastian Steiger * * steiger@purdue.edu, May/June/July 2010 * * * ***********************************************************************************/ /*********************************************************************************** * TERNARY MATERIAL NAMES AS USED IN VURGAFTMAN: * * arsenides : AlGaAs, GaInAs, AlInAs * * phosphides : GaInP , AlInP , AlGaP * * antimonides : GaInSb, AlInSb, AlGaSb * * arsenides antimonides : GaAsSb, InAsSb, AlAsSb * * arsenides phosphides : GaAsP , InAsP , AlAsP * * phosphides antimonides: GaPSb , InPSb , AlPSb * * nitrides : GaInN , AlGaN , AlInN , GaAsN, GaPN, InPN, InAsN * * * * The parameter for a material A_x B_{1-x} C is computed as * * x*AC+(1-x)*BC + x*(1-x)*bowing(ABC), where bowing(ABC) * * is the bowing parameter which introduces nonlinearity (important for band gap). * * * * QUATERNARY MATERIAL NAMES AS USED IN VURGAFTMAN: * * lattice matched to GaAs: AlGaInP , GaInAsP, AlGaInAs, GaInAsN * * lattice matched to InP : GaInAsSb, GaInAsP, AlGaInAs, * * lattice matched to InAs: GaInAsSb, AlGaAsSb, InAsSbP * * lattice matched to GaSb: GaInAsSb, AlGaAsSb * * nitride quaternaries: AlGaInN * * * * -----> quaternary materials are NOT YET IMPLEMENTED <----- * * * * For quaternary materials, we follow the interpolation of * * Mei (JAP 101, 013520 (2007)) which seems to be superior to * * Vurgaftman et al. (JAP 89, 5815 (2001)) and is consistent with * * Marques et al. (APL 83, 890 (2003)) and also Kim et al. (APL 91, 183507 (2007)). * * * * A parameter P for a material A_x B_y C_z D (z=1-x-y) is computed as: * * x*P(AD) + y*P(BD) + z*P(CD) - xy*BP(ASB) - yz*BP(BCD) - xz*BP(ACD) [-xyz*const.],* * where BP are the ternary bowing parameters. * * * * A parameter P for a material A_x B_1-x C_y D_1-y is computed as: * * xy*P(AC) + x(1-y)*P(AD) + (1-x)y*P(BC) + (1-x)(1-y)*P(BD) - xy(1-y)*BP(ACD) * * - (1-x)y(1-y)*BP(BCD) - x(1-x)y*B(ABC) - x(1-x)(1-y)*PB(ABD) * * [ + x(1-x)y(1-y)*const. ] * * * * For Non-VCA simulations of ternary and quaternary materials, the exact atomic * * arrangements must be specified, and the parameters needed (e.g. for a * * tight-binding Hamiltonian) are taken from the binary materials. * ***********************************************************************************/ /*********************************************************************************** * UNITS * * eV - energies, deformation potentials * * cm2/Vs - mobilities * * nm - lengths * ***********************************************************************************/ /*********************************************************************************** * GLOBAL VARIABLES * ***********************************************************************************/ group Phys { Tkel = 300.0;// default temperature in Kelvin AbsEnergy = 1;// 0: VB edges of all materials at 0;1: VB offset w.r.t. each other eps_par = 0.0;// pressure eps_hydro = 0.0;// hydrostatic pressure hbar = 1.05457148e-34 / 1.60217646e-19;// Planck constant in [eV s] me0 = 9.10938188e-31 / (1.60217646e-19*1e18);// bare electron mass in [eV s^2 / nm^2] kB = 1.380658e-23;// Boltzmann constant in Joule/Kelvin qel = 1.60217733e-19;// elementar charge (Coulomb) eps0 = 8.854187817e-12;// free space permittivity (Farad/meter) } /*********************************************************************************** * DEFAULT VALUES * * If a requested parameter is not found within a material, it is taken from here * ***********************************************************************************/ group defaults { global_passivation_parameter = 2.7386; group SiGe { Si = 0.5; } group AlGaAs { Al = 0.3; $ = Al*AlAs:$ + (1.0-Al)*GaAs:$; } group GaInAs { In = 0.1; $ = In*InAs:$ + (1.0-In)*GaAs:$; } group AlInAs { Al = 0.47; $ = Al*AlAs:$ + (1.0-Al)*InAs:$; } group GaInP { In = 0.49; $ = In*InP:$ + (1.0-In)*GaP:$; } group AlInP { Al = 0.53; $ = Al*AlP:$ + (1.0-Al)*InP:$; } group AlGaP { Al = 0.5; $ = Al*AlP:$ + (1.0-Al)*GaP:$; } group GaInSb { In = 0.3; $ = In*InSb:$ + (1.0-In)*GaSb:$; } group AlGaSb { Al = 0.3; $ = Al*AlSb:$ + (1.0-Al)*GaSb:$; } group AlInSb { Al = 0.3; $ = In*InSb:$ + (1.0-In)*AlSb:$; } group GaAsP { P = 0.5; $ = P*GaP:$ + (1.0-P)*GaAs:$; } group InAsP { P = 0.5; $ = P*InP:$ + (1.0-P)*InAs:$; } group AlAsP { P = 0.5; $ = P*AlP:$ + (1.0-P)*AlAs:$; } group In53GaAs { In = 0.532; } group In52AlAs { In = 0.523; } group InGaN { In = 0.13; $ = In*InN:$ + (1.0-In)*GaN:$; } group AlGaN { Al = 0.12; $ = Al*AlN:$ + (1.0-Al)*GaN:$; } group AlGaInAs { Al = 0.33; In = 0.33; $ = abofabc(Al,In,1.0-Al-In)*AlInAs:$(Alaofab(Al,In,1.0-Al-In))+abofabc(In,1.0-Al-In,Al)*GaInAs:$(Inaofab(In,1.0-Al-In,Al))+abofabc(1.0-Al-In,Al,In)*AlGaAs:$(Al1.0-aofab(1.0-Al-In,Al,In)); } group AlGaInP { Al = 0.33; In = 0.33; $ = abofabc(Al,In,1.0-Al-In)*AlInP:$(Alaofab(Al,In,1.0-Al-In))+abofabc(In,1.0-Al-In,Al)*GaInP:$(Inaofab(In,1.0-Al-In,Al))+abofabc(1.0-Al-In,Al,In)*AlGaP:$(Al1.0-aofab(1.0-Al-In,Al,In)); } group GaInAsP { In = 0.5; P = 0.5; $ = 0.5*((1.0-P)*GaInAs:$(InIn)+P*GaInP:$(InIn)+In*InAsP:$(PP)+(1.0-In)*GaAsP:$(PP)); } } //////////////////////////////// // UNARY AND BINARY MATERIALS // //////////////////////////////// group MgO { group Lattice { element = MgO; crystal_structure = "sodiumchloride"; cation = "Mg"; anion = "O"; a_lattice = 0.42; a_lattice_unit = nm; coordination_sphere_radius = 0.3;//this will take second nearest neigbours (O-O coupling) } group Bands { group TB { group sp3d5sstar_SO{ param_set = YaohuaTan; param_set_ref = "Generated in Purdue by NEMO5 team"; group YaohuaTan { VBO = 0.0; E_S_Mg = 38.4754 + VBO;// 45.5084 + VBO; E_Px_Mg = 32.1465 + VBO; E_Py_Mg = 32.1465 + VBO; E_Pz_Mg = 32.1465 + VBO; E_Sstar_Mg = 45.5084 + VBO;//38.4754 + VBO; E_Dxy_Mg = 57.9865 + VBO; E_Dyz_Mg = 57.9965 + VBO; E_Dz2_Mg = 57.9865 + VBO; E_Dxz_Mg = 57.9865 + VBO; E_Dx2~y2_Mg = 57.9865 + VBO; E_Dx2-y2_Mg = 57.9865 + VBO; SO_S_Mg = 0; SO_P_Mg = 0.0298; SO_D_Mg = 0; E_S_O = -7.1496 + VBO; E_Px_O = 5.8926 + VBO; E_Py_O = 5.8926 + VBO; E_Pz_O = 5.8926 + VBO; E_Sstar_O = 23.8138 + VBO; E_Dxy_O = 40.0285 + VBO; E_Dyz_O = 40.0285 + VBO; E_Dz2_O = 40.0285 + VBO; E_Dxz_O = 40.0285 + VBO; E_Dx2~y2_O = 40.0285 + VBO; E_Dx2-y2_O = 40.0285 + VBO; SO_S_O = 0; SO_P_O = 0.0062; SO_D_O = 0; V_S_P_Sigma_Mg_O = 0.3283 ;//2.1282; V_S_P_Sigma_O_Mg = -2.0013;// V_P_D_Sigma_Mg_O = 0.0519; V_P_D_Sigma_O_Mg = -1.9960;// V_Sstar_P_Sigma_Mg_O = 2.1282;//0.3283; V_Sstar_P_Sigma_O_Mg = 2.1584;// V_S_D_Sigma_Mg_O = -2.9483;//3.1534; V_S_D_Sigma_O_Mg = 0.6641;// V_P_D_Pi_Mg_O = -4.0453; V_P_D_Pi_O_Mg = 1.5284;// V_Sstar_D_Sigma_Mg_O = 3.1534;//-2.9483; V_Sstar_D_Sigma_O_Mg = 1.6890;// V_S_S_Sigma_Mg_O = -0.1192;//-0.6347; V_Sstar_S_Sigma_Mg_O = -0.6347;//-0.1192;// 1.6477; V_S_Sstar_Sigma_Mg_O = -0.6008;//1.6477;//-0.1192;// V_Sstar_Sstar_Sigma_Mg_O = 1.6477;//-0.6008; V_P_P_Sigma_Mg_O = 0.1743; V_P_P_Pi_Mg_O = -0.4703; V_D_D_Sigma_Mg_O = -1.0038; V_D_D_Pi_Mg_O = 5.0830; V_D_D_Delta_Mg_O = -0.6323; V_S_S_Sigma_O_O = -0.2718; V_Sstar_Sstar_Sigma_O_O = -0.4690; V_S_P_Sigma_O_O = 0.3388; V_Sstar_P_Sigma_O_O =0.1965; V_S_D_Sigma_O_O = -0.3380; V_Sstar_D_Sigma_O_O =-0.4407; V_Sstar_S_Sigma_O_O =0.0001; V_S_Sstar_Sigma_O_O =0.0001; V_P_P_Sigma_O_O = 0.4371; V_P_P_Pi_O_O = -0.0641; V_P_D_Sigma_O_O = -0.4039; V_P_D_Pi_O_O = 0.6986; V_D_D_Sigma_O_O = -2.3768; V_D_D_Pi_O_O = 0.4556; V_D_D_Delta_O_O = 0.0967; V_S_S_Sigma_Mg_Mg = 0; V_Sstar_Sstar_Sigma_Mg_Mg = 0; V_S_P_Sigma_Mg_Mg = 0; V_Sstar_P_Sigma_Mg_Mg =0; V_S_D_Sigma_Mg_Mg = 0; V_Sstar_D_Sigma_Mg_Mg =0; V_Sstar_S_Sigma_Mg_Mg =0; V_S_Sstar_Sigma_Mg_Mg =0; V_P_P_Sigma_Mg_Mg = 0; V_P_P_Pi_Mg_Mg = 0; V_P_D_Sigma_Mg_Mg = 0; V_P_D_Pi_Mg_Mg = 0; V_D_D_Sigma_Mg_Mg = 0; V_D_D_Pi_Mg_Mg = 0; V_D_D_Delta_Mg_Mg = 0; V_S_S_Sigma_H_Mg = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Mg = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Mg_H = -0; V_S_Sstar_Sigma_H_Mg = -0; V_S_D_Sigma_H_Mg = 0; V_S_S_Sigma_H_O = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_O = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_O_H = -0; V_S_Sstar_Sigma_H_O = -0; V_S_D_Sigma_H_O = 0; } } } } } ////////////////////// // SI, GE, SI02, AL // ////////////////////// group Si { atomic_number = 14; name = "Silicon"; unit_cell = 0.27155; type = "IV"; group TightBindingChemicalBonds { Si = Si; Ge = SiGe; } group Lattice { atom_list = "(Si)"; Si_component = "(Si)"; Si_mole_fraction = "(1.0)"; variables = "Phys:Tkel"; a_lattice = 0.54310; bond_length_Si_Si = sqrt(3)/4 * a_lattice; bond_length_Si_Ge = 1/2 * (bond_length_Si_Si + sqrt(3)/4 * Ge:Lattice:a_lattice); bond_length_Ge_Si = bond_length_Si_Ge; bond_length_Ge_Ge =sqrt(3)/4 * Ge:Lattice:a_lattice; //a_lattice = 0.543;//Mathieu epsilon_dc = 11.9; c11 = 1.675; c12 = 0.650; c44 = 0.801; c_elastic = cp_3to1(c11,c12,c44); bdp = -2.1; ddp = -4.8; pyroelectric_polarization = 0; strain_alpha_Si_Si = 48.5;// KVFF //49.4;// MVFF strain_beta_Si_Si_Si = 13.8;// KVFF //4.79;// MVFF // Hesam: Test strain_alpha_In_Si = 6.0; strain_alpha_Si_In = 6.0; bond_length_Si_In = (InAs:Lattice:bond_length_In_As + Si:Lattice:bond_length_Si_Si)/2.0; bond_length_In_Si = bond_length_Si_In; strain_beta_In_Si_Si = sqrt(InAs:Lattice:strain_beta_In_As_As * Si:Lattice:strain_beta_Si_Si_Si); strain_beta_Si_In_In = strain_beta_In_Si_Si; strain_beta_In_Si_As = strain_beta_Si_In_In; strain_beta_Si_In_Si = strain_beta_Si_In_In; // add for SiGe simulation strain_alpha_Ge_Si = SiGe:Lattice:strain_alpha_Ge_Si; strain_alpha_Si_Ge = Si:Lattice:strain_alpha_Ge_Si; strain_beta_Si_Ge_Si = sqrt(Si:Lattice:strain_beta_Si_Si_Si * SiGe:Lattice:strain_beta_Ge_Si_Si); strain_beta_Si_Ge_Ge = SiGe:Lattice:strain_beta_Si_Ge_Ge; strain_beta_Si_Si_Ge = Si:Lattice:strain_beta_Si_Ge_Si; strain_beta_Ge_Ge_Ge = Ge:Lattice:strain_beta_Ge_Ge_Ge; strain_beta_Ge_Ge_Si = sqrt(Si:Lattice:strain_beta_Ge_Ge_Ge * SiGe:Lattice:strain_beta_Ge_Si_Si); strain_beta_Ge_Si_Si = SiGe:Lattice:strain_beta_Ge_Si_Si; strain_beta_Ge_Si_Ge = Si:Lattice:strain_beta_Ge_Ge_Si; element = Si; Si_mass = 28.0855; Si_mass_ref = "NIST periodic table"; //strain_alpha = 48.5; //strain_beta = 13.8; //strain_ref = "Martin, PRB 1 (1970)"; //strain_alpha = 45.1; //strain_beta = 4.89; //strain_stretch_bend_Si = 0.0; //strain_cross_stretch_Si = 1.36; //strain_nu = 9.14;// coplanar 2nd-NN parameter //strain_ref = "Paul, JCE 2010"; strain_alpha = 49.4; strain_beta = 4.79; strain_stretch_bend_Si = 0.0; strain_cross_stretch_Si = 5.2; strain_nu = 6.99; strain_ref = "Sui and Herman, PRB 48, 17938 (1993)"; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown Lazarenkova parameters."; strain_anharm_A_alpha = -9.58; strain_anharm_A_beta = 8.4; strain_anharm_B_beta = 7.36; strain_anharm_A_cross_stretch = -14.5; strain_anharm_B_cross_stretch = -1.39; strain_anharm_A_stretch_bend = 0.0; strain_anharm_B_stretch_bend = 0.0; strain_anharm_A_coplanar = 4.07; strain_anharm_B_coplanar = -5.25; strain_anharm_ref = "Sui and Herman, PRB 48, 17938 (1993)"; crystal_structure = "diamond"; } group MC { energy_gap = 1.12; static_dielectric_constant = 11.68; optical_phonon_scattering_energy_1 = 0.0120; optical_phonon_scattering_energy_2 = 0.0185; optical_phonon_scattering_energy_3 = 0.0190; optical_phonon_scattering_energy_4 = 0.0474; optical_phonon_scattering_energy_5 = 0.0612; optical_phonon_scattering_energy_6 = 0.0590; optical_coupling_constant_1 = 0.05e11; optical_coupling_constant_2 = 0.08e11; optical_coupling_constant_3 = 0.03e11; optical_coupling_constant_4 = 0.20e11; optical_coupling_constant_5 = 1.14e11; optical_coupling_constant_6 = 0.20e11; optical_phonon_Z_factor_1 = 1; optical_phonon_Z_factor_2 = 1; optical_phonon_Z_factor_3 = 4; optical_phonon_Z_factor_4 = 4; optical_phonon_Z_factor_5 = 1; optical_phonon_Z_factor_6 = 4; crystal_density = 2.33e3; acoustic_deformation_potential = 9.0; longitudinal_sound_velocity = 9.18e3; bottom_of_conduction_band = 0.0; conduction_effective_mass = 0.32; kane_non_parabolicity_factor = 0.5; } group Doping { impurity_atom = "(P, B)"; impurity_charge_excess = "(1.0, -1.0)"; } group Transport { variables = ""; emobility1 = 1350; emobility1_ref = "units: cm2 /(Vs)"; emobility2 = 850; emobility3 = 100; hmobility1 = 450; hmobility2 = 250; hmobility3 = 50; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // extremal CB and VB VBO = 0.0; Ev = 0.0 + VBO; Ec = Ec_X + VBO; Ec_ref = "definition"; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; electron_affinity = 4.05; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); // heavy holes Ev_hh = 0.0; ml_hh = 0.49; mt_hh = 0.49; a_def_hh = 2.46; // light holes Ev_lh = 0.0; ml_lh = 0.16; mt_lh = 0.16; // split-off band Ev_so = -0.04; ml_so = 0.24; mt_so = 0.24; // CB at Gamma-point Eg_Gamma = 3.42; Ec_Gamma = Eg_Gamma; ml_Gamma = 1.0; mt_Gamma = 1.0; a_def_Gamma = 1.98; a_gap_def_Gamma = -2.58; b_def_hh = -2.1; shear_deformation_potential = -4.8; // CB at L-point Eg_L = 2.04; Ec_L = Eg_L; ml_L = 1.0; mt_L = 1.0; a_def_L = 0.0; // CB at X-point Eg_X = 1.17-4.73E-4*Phys:Tkel*Phys:Tkel/(636+Phys:Tkel); Ec_X = Eg_X; ml_X = 0.98; mt_X = 0.19; a_def_X = 4.18; m_2d_dos_L_1 = (ml_X*mt_X)^0.5;// degen = 4 m_2d_dos_L_2 = mt_X;// degen = 2 } group TB { Vx_alloy = 0.0; group s { group cubic { V_S_S_Sigma_Si_Si = -Phys:hbar*Phys:hbar / (2*Si:Lattice:a_lattice*Si:Lattice:a_lattice*Si:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_Si = -6.0*V_S_S_Sigma_Si_Si + Si:Bands:BandEdge:Ec; V_S_S_Sigma_Ge_Si = 0.5*(V_S_S_Sigma_Si_Si + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_Si_SiO2 = 0.5*(V_S_S_Sigma_Si_Si + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_Si = 0.5*(V_S_S_Sigma_Si_Si + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_InAs_Si = 0.5*(V_S_S_Sigma_Si_Si + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_Si = 0.5*(V_S_S_Sigma_Si_Si + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_Si = 0.5*(V_S_S_Sigma_Si_Si + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_InP_Si = 0.5*(V_S_S_Sigma_Si_Si + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_Si = 0.5*(V_S_S_Sigma_Si_Si + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_Si = 0.5*(V_S_S_Sigma_Si_Si + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_Si = 0.5*(V_S_S_Sigma_Si_Si + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_InSb_Si = 0.5*(V_S_S_Sigma_Si_Si + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_Si = 0.5*(V_S_S_Sigma_Si_Si + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In53GaAs_Si = 0.5*(V_S_S_Sigma_Si_Si + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_In52AlAs_Si = 0.5*(V_S_S_Sigma_Si_Si + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = Si:Bands:BandEdge:Eg_X; param2 = 6 / (2/Si:Bands:BandEdge:ml_X + 4/Si:Bands:BandEdge:mt_X); param3 = Si:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = Si:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(Si:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg (param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec (param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E (param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E (param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E (param,Ev_offset,par_BandEdge); C_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min (param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all (param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k (param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k (param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_Si = 1.9920 + Si:Bands:BandEdge:Ev; E_Sstar_Si = -0.3768 + Si:Bands:BandEdge:Ev; V_S_S_Sigma_Si_Si = -0.1453; V_Sstar_Sstar_Sigma_Si_Si = 0.0628; V_S_Sstar_Sigma_Si_Si = 0; V_Sstar_S_Sigma_Si_Si = 0; } param_set = param1; } group cb_vb_pz { variables = "Phys:Tkel kx ky kz"; band = 0.0; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 46.0; nparam = 35; Ec_ind = 0; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } v = 0.682640; u = 0.61170; diag = 2.583362; Ev_offset = 0.0; B2pz_E_PA_site1 = diag; B2pz_E_PC_site3 = diag; B2pz_E_XA_XC_site7 = 2*v; B2pz_E_XA_110_site22 = u; B2pz_E_XA_011_site23 = 0.0; B2pz_E_XC_110_site33 = u; B2pz_E_XC_011_site34 = 0.0; p3_empty = [0.0 0.0 0.0]; p9_empty = [0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0]; p14_empty = [0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0]; p1 = cp_5to1(0.0,B2pz_E_PA_site1,0.0,B2pz_E_PC_site3,p3_empty); p2 = cp_5to1(B2pz_E_XA_XC_site7,p14_empty,B2pz_E_XA_110_site22,B2pz_E_XA_011_site23,p9_empty); param = cp_4to1(p1,p2,B2pz_E_XC_110_site33,B2pz_E_XC_011_site34); par_BandEdge = cp_4to1(Si:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); par_BandEdge_111 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(Si:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L_Delta = mb_E_kz_L_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_L_Delta = mb_E_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,Misc:Ec_ind); mlong_kz_L_Delta = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass); mtran_kz_L_Delta = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass); kz_K_Delta = mb_E_kz_K_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_K_Delta = mb_E_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,Misc:Ec_ind); mlong_kz_K_Delta = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass); mtran_kz_K_Delta = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass); } group sp3sstar { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { VBO = 0.0; E_S_Si = -3.31789 + VBO; E_Px_Si = 1.67862 + VBO; E_Py_Si = 1.67862 + VBO; E_Pz_Si = 1.67862 + VBO; E_Sstar_Si = 8.23164 + VBO; //SO_S_Si = 0; //SO_P_Si = 0.03; V_S_S = -9.59895; V_X_X = 1.69522; V_X_Y = 4.77543; V_S_P_Si = 7.14230; V_Sstar_P_Si = 7.25052; //passivation_potential = 100; param_ref = "Klimeck et al., Superlatt. 27, 77 (2000)"; // conversion xyz->sp V_S_S_Sigma_Si_Si = V_S_S / 4; V_S_P_Sigma_Si_Si = 3^0.5/4 * V_S_P_Si; V_Sstar_S_Sigma_Si_Si = 0; V_S_Sstar_Sigma_Si_Si = 0; V_Sstar_Sstar_Sigma_Si_Si = 0; V_Sstar_P_Sigma_Si_Si = 3^0.5/4 * V_Sstar_P_Si; V_Sstar_P_Sigma_Si_Si = 3^0.5/4 * V_Sstar_P_Si; V_P_P_Sigma_Si_Si = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Si_Si = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; } } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -4.20000 1.71500 -4.20000 1.71500 6.68500 6.68500 -8.30000 1.71500 4.57500 5.72920 5.72920 5.37490 5.37490 0.00000 0.00000]; param_ref = "Boykin SiNN"; Ev_offset = 0.0; nbands = 10; par_BandEdge = cp_4to1(Si:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-4.2000 1.5150 -4.2000 1.51500 6.6850 6.6850 -8.3000 1.7150 4.5750 6.03096 6.03096 5.3749 5.3749 0.014667 0.014667 0.0100 0.0100 0.0000 0.0300 0.1000 0.0300 0.1500 0.1500 -0.1000 0.2000 -1.200 0.0100 0.0100 0.0000 0.0300 0.1000 0.0300 0.1500 0.1500 -0.1000 0.2000 -1.200 ]; param_ref = "Boykin"; Ev_offset = 0.0; nbands = 10; par_BandEdge = cp_4to1(Si:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = Si:Bands:TB:sp3sstar_2N:param; Ev_offset = Si:Bands:TB:sp3sstar_2N:Ev_offset; par_BandEdge = cp_4to1 (Si:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg (param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec (param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E (param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E (param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E (param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong (param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong (param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong (param,Ev_offset,par_BandEdge); C_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min (param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all (param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k (param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k (param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k (param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k (param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k (param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k (param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k (param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k (param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(Si:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k (param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k (param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k (param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k (param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k (param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k (param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k (param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k (param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { VBO = 0.0; E_S_Si = -3.31789 + VBO; E_Px_Si = 1.67862 + VBO; E_Py_Si = 1.67862 + VBO; E_Pz_Si = 1.67862 + VBO; E_Sstar_Si = 8.23164 + VBO; SO_S_Si = 0; SO_P_Si = 0.03; V_S_S = -9.59895; V_X_X = 1.69522; V_X_Y = 4.77543; V_S_P_Si = 7.14230; V_Sstar_P_Si = 7.25052; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si V_S_S V_X_X V_X_Y V_S_P_Si V_S_P_Si V_Sstar_P_Si V_Sstar_P_Si 3*SO_P_Si 3*SO_P_Si ]"; param_ref = "Klimeck et al., Superlatt. 27, 77 (2000)"; // conversion xyz->sp V_S_S_Sigma_Si_Si = V_S_S / 4; V_S_P_Sigma_Si_Si = 3^0.5/4 * V_S_P_Si; V_Sstar_S_Sigma_Si_Si = 0; V_S_Sstar_Sigma_Si_Si = 0; V_Sstar_Sstar_Sigma_Si_Si = 0; V_Sstar_P_Sigma_Si_Si = 3^0.5/4 * V_Sstar_P_Si; V_Sstar_P_Sigma_Si_Si = 3^0.5/4 * V_Sstar_P_Si; V_P_P_Sigma_Si_Si = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Si_Si = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; } param = Si:Bands:TB:Bands_10_so:param; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(Si:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3d5sstar_SO { variables = "kx ky kz"; band = 8.0; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Boykin; param_set_ref = "determines which parameter set is taken by default"; group param_Boykin { rule[E_$param$_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:E_$param1$_Ge; rule[SO_$param$_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:SO_$param1$_Ge; rule[strain_$param$_Ge_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:strain_$param1$_Ge_Ge; rule[V_$param$_Ge_H] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Ge_H; rule[V_$param$_H_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_H_Ge; rule[V_$param$_Ge_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Ge_Ge; E_Dx2~y2_Ge = 13.58; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_Si)/2; rule[$param$_Si_SiGe] = 0.5 * SiGe:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Si_Si; rule[$param$_SiGe_Si] = 0.5 * SiGe:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Si_Si; rule[$param$_SiGe_Ge] = 0.5 * SiGe:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Ge_Ge; rule[$param$_Si_Ge] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Si_Ge; rule[$param$_Ge_Si] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Ge_Si; VBO = 0.0; E_S_Si = -2.15168 + VBO; E_Px_Si = 4.22925 + VBO; E_Py_Si = 4.22925 + VBO; E_Pz_Si = 4.22925 + VBO; E_Sstar_Si = 19.1165 + VBO; E_Dxy_Si = 13.7895 + VBO; E_Dyz_Si = 13.7895 + VBO; E_Dz2_Si = 13.7895 + VBO; E_Dxz_Si = 13.7895 + VBO; E_Dx2~y2_Si = 13.7895 + VBO; SO_S_Si = 0; SO_P_Si = 0.03978; SO_D_Si = 0; V_S_P_Sigma_Si_Si = 3.02562; V_P_D_Sigma_Si_Si = -1.35554; V_Sstar_P_Sigma_Si_Si = 3.15565; V_S_D_Sigma_Si_Si = -2.28485; V_P_D_Pi_Si_Si = 2.38479; V_Sstar_D_Sigma_Si_Si = -0.80993; V_S_S_Sigma_Si_Si = -1.95933; V_Sstar_S_Sigma_Si_Si = -1.5223; V_S_Sstar_Sigma_Si_Si = -1.5223; V_Sstar_Sstar_Sigma_Si_Si = -4.24135; V_P_P_Sigma_Si_Si = 4.10364; V_P_P_Pi_Si_Si = -1.51801; V_D_D_Sigma_Si_Si = -1.68136; V_D_D_Pi_Si_Si = 2.5888; V_D_D_Delta_Si_Si = -1.814; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; V_S_D_Sigma_H_Si = -0; strain_exponent_V_S_S_Sigma_Si_Si = 0.56247; strain_exponent_V_S_P_Sigma_Si_Si = 2.36548; strain_exponent_V_Sstar_P_Sigma_Si_Si = 0.34492; strain_exponent_V_S_Sstar_Sigma_Si_Si = 0.13203; strain_exponent_V_Sstar_S_Sigma_Si_Si = 0.13203; strain_exponent_V_Sstar_Sstar_Sigma_Si_Si = 0.19237; strain_exponent_V_Sstar_D_Sigma_Si_Si = 1.08601; strain_exponent_V_S_D_Sigma_Si_Si = 2.56720; strain_exponent_V_P_P_Sigma_Si_Si = 0.2; strain_exponent_V_P_P_Pi_Si_Si = 1.6777; strain_exponent_V_P_D_Sigma_Si_Si = 0.2; strain_exponent_V_P_D_Pi_Si_Si = 4.4325; strain_exponent_V_D_D_Sigma_Si_Si = 0.1; strain_exponent_V_D_D_Pi_Si_Si = 6; strain_exponent_V_D_D_Delta_Si_Si = 5.9997; strain_constant_C_S_S_Si_Si = 1.6788; strain_constant_C_S_P_Si_Si = 0.4801; strain_constant_C_Sstar_P_Si_Si = 3.5888; strain_constant_C_Sstar_S_Si_Si = 1.7843; strain_constant_C_S_Sstar_Si_Si = 1.7843; strain_constant_C_Sstar_D_Si_Si = 0.3421; strain_constant_C_Sstar_Sstar_Si_Si = 0.7777; strain_constant_C_S_D_Si_Si = 0; strain_constant_C_P_D_Si_Si = 0.058; strain_constant_C_P_P_Si_Si = 0; strain_constant_C_D_D_Si_Si = 4.3269; Z_eff = 3.0; r_P_D_Si_Si = 0.1249; r2_P_P_Si_Si = 0.1227; r2_D_D_Si_Si = 0.5147; r3_P_D_Si_Si = 0.0; r4_D_D_Si_Si = 0.7661; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Boykin et al., PRB 69, 115201 (2004)"; } new_para_Si_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan"; VBO = 0; E_shift = -5.597418; E_S_Si = 2.794102 + E_shift + VBO; E_Px_Si = 9.694402 + E_shift + VBO; E_Py_Si = 9.694402 + E_shift + VBO; E_Pz_Si = 9.694402 + E_shift + VBO; E_Sstar_Si = 30.760533 + E_shift + VBO; E_Dz2_Si = 18.165646 + E_shift + VBO; E_Dxz_Si = 18.165646 + E_shift + VBO; E_Dyz_Si = 18.165646 + E_shift + VBO; E_Dxy_Si = 18.165646 + E_shift + VBO; E_Dx2~y2_Si = 18.165646 + E_shift + VBO; SO_P_Si = 0.043852 ; SO_D_Si = 0.000000 ; SO_S_Si = 0.000000 ; V_S_S_Sigma_Si_Si = -2.066560 ; V_Sstar_Sstar_Sigma_Si_Si = -4.733506 ; V_S_Sstar_Sigma_Si_Si = -1.703630 ; V_S_P_Sigma_Si_Si = 3.144266 ; V_Sstar_P_Sigma_Si_Si = 2.928749 ; V_S_D_Sigma_Si_Si = -2.131451 ; V_Sstar_D_Sigma_Si_Si = -0.176671 ; V_P_P_Sigma_Si_Si = 4.122363 ; V_P_P_Pi_Si_Si = -1.522175 ; V_P_D_Sigma_Si_Si = -1.127068 ; V_P_D_Pi_Si_Si = 2.383978 ; V_D_D_Sigma_Si_Si = -1.408578 ; V_D_D_Pi_Si_Si = 2.284472 ; V_D_D_Delta_Si_Si = -1.541821 ; V_Sstar_S_Sigma_Si_Si = -1.703630 ; V_P_S_Sigma_Si_Si = 3.144266 ; V_P_Sstar_Sigma_Si_Si = 2.928749 ; V_D_S_Sigma_Si_Si = -2.131451 ; V_D_Sstar_Sigma_Si_Si = -0.176671 ; V_D_P_Sigma_Si_Si = -1.127068 ; V_D_P_Pi_Si_Si = 2.383978 ; passivation_potential = 100; V_S_S_Sigma_Si_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Si = -0; V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; param_ref = "2014"; } group param_YaohuaTan { VBO = -5.488304; E_S_Si = 0.964996 + VBO; E_Px_Si = 10.111322 + VBO ; E_Py_Si = 10.111322 + VBO; E_Pz_Si = 10.111322 + VBO; E_Sstar_Si = 25.534770+ VBO ; E_Dz2_Si = 22.713099 + VBO; E_Dxz_Si = 22.713099 + VBO; E_Dyz_Si = 22.713099 + VBO; E_Dxy_Si = 22.713099 + VBO; E_Dx2~y2_Si = 22.713099 + VBO; SO_P_Si = 0.040350 ; SO_D_Si = 0.000000 ; SO_S_Si = 0.000000 ; V_S_S_Sigma_Si_Si = -2.199268 ; V_Sstar_Sstar_Sigma_Si_Si = -1.050975 ; V_S_Sstar_Sigma_Si_Si = 0.003323 ; V_S_P_Sigma_Si_Si = 2.803073 ; V_Sstar_P_Sigma_Si_Si = 2.282380 ; V_S_D_Sigma_Si_Si = -1.719331 ; V_Sstar_D_Sigma_Si_Si = -0.283744 ; V_P_P_Sigma_Si_Si = 4.206832 ; V_P_P_Pi_Si_Si = -1.678046 ; V_P_D_Sigma_Si_Si = -2.007772 ; V_P_D_Pi_Si_Si = 2.756921 ; V_D_D_Sigma_Si_Si = -3.657961 ; V_D_D_Pi_Si_Si = 4.574834 ; V_D_D_Delta_Si_Si = -1.552808 ; V_Sstar_S_Sigma_Si_Si = 0.003323 ; V_P_S_Sigma_Si_Si = 2.803073 ; V_P_Sstar_Sigma_Si_Si = 2.282380 ; V_D_S_Sigma_Si_Si = -1.719331 ; V_D_Sstar_Sigma_Si_Si = -0.283744 ; V_D_P_Sigma_Si_Si = -2.007772 ; V_D_P_Pi_Si_Si = 2.756921 ; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; V_S_D_Sigma_H_Si = -0; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } param = [-2.0196 4.5448 -2.0196 4.5448 19.6748 19.6748 14.1836 14.1836 0.0195 0.0195 -1.9413 -3.3081 -1.6933 -1.6933 2.7836 2.7836 2.8428 2.8428 -2.7998 -2.7998 -0.7003 -0.7003 4.1068 -1.5934 -2.1073 -2.1073 1.9977 1.9977 -1.2327 2.5145 -2.4734 0.5430 1.0 1.0 1.0]; strain = [0.0 0.0 3.672 2.488 2.187 3.711 1.869 1.919 1.830 2.093 0.443 2.0 2.0 2.0 2.0 27.0 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27.0]; Ev_offset = 0.0; par_BandEdge = cp_5to1(Si:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); par_BandEdge_111 = cp_5to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0,strain); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_5to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0,strain); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_5to1(Si:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5,strain); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_5to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5,strain); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; // Strain_all = mb2_strain_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind,strain,Si:Lattice:c_elastic); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L_Delta = mb_E_kz_L_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_L_Delta = mb_E_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,Misc:Ec_ind); mlong_kz_L_Delta = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); mtran_kz_L_Delta = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); kz_K_Delta = mb_E_kz_K_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_K_Delta = mb_E_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,Misc:Ec_ind); mlong_kz_K_Delta = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); mtran_kz_K_Delta = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); } group sp3d5 { param_set = param_env; param_set_ref = "determines which parameter set is taken by default"; group param_env { E_S_Si = -7.7232 ; E_Px_Si = 1.6805; E_Py_Si = 1.6805; E_Pz_Si = 1.6805; E_Dxy_Si = 53.9296; E_Dyz_Si = 53.9296; E_Dxz_Si = 53.9296; E_Dz2_Si = 5.4641; E_Dx2~y2_Si = 5.4641; V_S_S_Sigma_Si_Si = -1.8828; V_S_P_Sigma_Si_Si = 2.2207; V_S_D_Sigma_Si_Si = -3.9795; V_P_P_Sigma_Si_Si = 3.3548; V_P_P_Pi_Si_Si = -2.0732; V_P_D_Sigma_Si_Si = -4.6637; V_P_D_Pi_Si_Si = 2.4512; V_D_D_Sigma_Si_Si = -29.9824; V_D_D_Pi_Si_Si = 2.0708; V_D_D_Delta_Si_Si = -2.5081; } } group sp3d5sstar { variables = "kx ky kz"; band = 8.0; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Boykin; param_set_ref = "determines which parameter set is taken by default"; // Hesam: just to avoid error, same as Boykin group param_Klimeck { rule[$param$_Si_SiGe] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[$param$_SiGe_Si] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[$param$_Si_Ge] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Si_Ge; rule[$param$_Ge_Si] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Ge_Si; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; //rule[strain_exponent_$param$] = 2.0; //rule[strain_constant_$param$] = 2.0; VBO = 0.0; E_S_Si = -2.15168 + VBO; E_Px_Si = 4.22925 + VBO; E_Py_Si = 4.22925 + VBO; E_Pz_Si = 4.22925 + VBO; E_Sstar_Si = 19.1165 + VBO; E_Dxy_Si = 13.7895 + VBO; E_Dyz_Si = 13.7895 + VBO; E_Dz2_Si = 13.7895 + VBO; E_Dxz_Si = 13.7895 + VBO; E_Dx2~y2_Si = 13.7895 + VBO; //SO_S_Si = 0; //SO_P_Si = 0.03978; //SO_D_Si = 0; V_S_P_Sigma_Si_Si = 3.02562; V_P_D_Sigma_Si_Si = -1.35554; V_Sstar_P_Sigma_Si_Si = 3.15565; V_S_D_Sigma_Si_Si = -2.28485; V_P_D_Pi_Si_Si = 2.38479; V_Sstar_D_Sigma_Si_Si = -0.80993; V_S_S_Sigma_Si_Si = -1.95933; V_Sstar_S_Sigma_Si_Si = -1.5223; V_S_Sstar_Sigma_Si_Si = -1.5223; V_Sstar_Sstar_Sigma_Si_Si = -4.24135; V_P_P_Sigma_Si_Si = 4.10364; V_P_P_Pi_Si_Si = -1.51801; V_D_D_Sigma_Si_Si = -1.68136; V_D_D_Pi_Si_Si = 2.5888; V_D_D_Delta_Si_Si = -1.814; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; V_S_D_Sigma_H_Si = -0; strain_exponent_V_S_S_Sigma_Si_Si = 0.56247; strain_exponent_V_S_P_Sigma_Si_Si = 2.36548; strain_exponent_V_Sstar_P_Sigma_Si_Si = 0.34492; strain_exponent_V_S_Sstar_Sigma_Si_Si = 0.13203; strain_exponent_V_Sstar_S_Sigma_Si_Si = 0.13203; strain_exponent_V_Sstar_Sstar_Sigma_Si_Si = 0.19237; strain_exponent_V_Sstar_D_Sigma_Si_Si = 1.08601; strain_exponent_V_S_D_Sigma_Si_Si = 2.56720; strain_exponent_V_P_P_Sigma_Si_Si = 0.2; strain_exponent_V_P_P_Pi_Si_Si = 1.6777; strain_exponent_V_P_D_Sigma_Si_Si = 0.2; strain_exponent_V_P_D_Pi_Si_Si = 4.4325; strain_exponent_V_D_D_Sigma_Si_Si = 0.1; strain_exponent_V_D_D_Pi_Si_Si = 6; strain_exponent_V_D_D_Delta_Si_Si = 5.9997; strain_constant_C_S_S_Si_Si = 1.6788; strain_constant_C_S_P_Si_Si = 0.4801; strain_constant_C_Sstar_P_Si_Si = 3.5888; strain_constant_C_Sstar_S_Si_Si = 1.7843; strain_constant_C_S_Sstar_Si_Si = 1.7843; strain_constant_C_Sstar_D_Si_Si = 0.3421; strain_constant_C_Sstar_Sstar_Si_Si = 0.7777; strain_constant_C_S_D_Si_Si = 0; strain_constant_C_P_D_Si_Si = 0.058; strain_constant_C_P_P_Si_Si = 0; strain_constant_C_D_D_Si_Si = 4.3269; Z_eff = 3.0; r_P_D_Si_Si = 0.1249; r2_P_P_Si_Si = 0.1227; r2_D_D_Si_Si = 0.5147; r3_P_D_Si_Si = 0.0; r4_D_D_Si_Si = 0.7661; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Boykin et al., PRB 69, 115201 (2004)"; } group param_Boykin { rule[$param$_Si_SiGe] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[$param$_SiGe_Si] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[$param$_Si_Ge] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Si_Ge; rule[$param$_Ge_Si] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Ge_Si; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; //rule[strain_exponent_$param$] = 2.0; //rule[strain_constant_$param$] = 2.0; VBO = 0.0; E_S_Si = -2.15168 + VBO; E_Px_Si = 4.22925 + VBO; E_Py_Si = 4.22925 + VBO; E_Pz_Si = 4.22925 + VBO; E_Sstar_Si = 19.1165 + VBO; E_Dxy_Si = 13.7895 + VBO; E_Dyz_Si = 13.7895 + VBO; E_Dz2_Si = 13.7895 + VBO; E_Dxz_Si = 13.7895 + VBO; E_Dx2~y2_Si = 13.7895 + VBO; //SO_S_Si = 0; //SO_P_Si = 0.03978; //SO_D_Si = 0; V_S_P_Sigma_Si_Si = 3.02562; V_P_D_Sigma_Si_Si = -1.35554; V_Sstar_P_Sigma_Si_Si = 3.15565; V_S_D_Sigma_Si_Si = -2.28485; V_P_D_Pi_Si_Si = 2.38479; V_Sstar_D_Sigma_Si_Si = -0.80993; V_S_S_Sigma_Si_Si = -1.95933; V_Sstar_S_Sigma_Si_Si = -1.5223; V_S_Sstar_Sigma_Si_Si = -1.5223; V_Sstar_Sstar_Sigma_Si_Si = -4.24135; V_P_P_Sigma_Si_Si = 4.10364; V_P_P_Pi_Si_Si = -1.51801; V_D_D_Sigma_Si_Si = -1.68136; V_D_D_Pi_Si_Si = 2.5888; V_D_D_Delta_Si_Si = -1.814; //YuHe: default passivation with H V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; V_S_D_Sigma_H_Si = -0; strain_exponent_V_S_S_Sigma_Si_Si = 0.56247; strain_exponent_V_S_P_Sigma_Si_Si = 2.36548; strain_exponent_V_Sstar_P_Sigma_Si_Si = 0.34492; strain_exponent_V_S_Sstar_Sigma_Si_Si = 0.13203; strain_exponent_V_Sstar_S_Sigma_Si_Si = 0.13203; strain_exponent_V_Sstar_Sstar_Sigma_Si_Si = 0.19237; strain_exponent_V_Sstar_D_Sigma_Si_Si = 1.08601; strain_exponent_V_S_D_Sigma_Si_Si = 2.56720; strain_exponent_V_P_P_Sigma_Si_Si = 0.2; strain_exponent_V_P_P_Pi_Si_Si = 1.6777; strain_exponent_V_P_D_Sigma_Si_Si = 0.2; strain_exponent_V_P_D_Pi_Si_Si = 4.4325; strain_exponent_V_D_D_Sigma_Si_Si = 0.1; strain_exponent_V_D_D_Pi_Si_Si = 6; strain_exponent_V_D_D_Delta_Si_Si = 5.9997; strain_constant_C_S_S_Si_Si = 1.6788; strain_constant_C_S_P_Si_Si = 0.4801; strain_constant_C_Sstar_P_Si_Si = 3.5888; strain_constant_C_Sstar_S_Si_Si = 1.7843; strain_constant_C_S_Sstar_Si_Si = 1.7843; strain_constant_C_Sstar_D_Si_Si = 0.3421; strain_constant_C_Sstar_Sstar_Si_Si = 0.7777; strain_constant_C_S_D_Si_Si = 0; strain_constant_C_P_D_Si_Si = 0.058; strain_constant_C_P_P_Si_Si = 0; strain_constant_C_D_D_Si_Si = 4.3269; Z_eff = 3.0; r_P_D_Si_Si = 0.1249; r2_P_P_Si_Si = 0.1227; r2_D_D_Si_Si = 0.5147; r3_P_D_Si_Si = 0.0; r4_D_D_Si_Si = 0.7661; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Boykin et al., PRB 69, 115201 (2004)"; } new_para_Si = 0; group param_HSE06_mapping { param_author = "Yaohua Tan"; VBO = 0; E_shift = -5.597418; E_S_Si = 2.794102 + E_shift + VBO; E_Px_Si = 9.694402 + E_shift + VBO; E_Py_Si = 9.694402 + E_shift + VBO; E_Pz_Si = 9.694402 + E_shift + VBO; E_Sstar_Si = 30.760533 + E_shift + VBO; E_Dz2_Si = 18.165646 + E_shift + VBO; E_Dxz_Si = 18.165646 + E_shift + VBO; E_Dyz_Si = 18.165646 + E_shift + VBO; E_Dxy_Si = 18.165646 + E_shift + VBO; E_Dx2~y2_Si = 18.165646 + E_shift + VBO; SO_P_Si = 0.043852 ; SO_D_Si = 0.000000 ; SO_S_Si = 0.000000 ; V_S_S_Sigma_Si_Si = -2.066560 ; V_Sstar_Sstar_Sigma_Si_Si = -4.733506 ; V_S_Sstar_Sigma_Si_Si = -1.703630 ; V_S_P_Sigma_Si_Si = 3.144266 ; V_Sstar_P_Sigma_Si_Si = 2.928749 ; V_S_D_Sigma_Si_Si = -2.131451 ; V_Sstar_D_Sigma_Si_Si = -0.176671 ; V_P_P_Sigma_Si_Si = 4.122363 ; V_P_P_Pi_Si_Si = -1.522175 ; V_P_D_Sigma_Si_Si = -1.127068 ; V_P_D_Pi_Si_Si = 2.383978 ; V_D_D_Sigma_Si_Si = -1.408578 ; V_D_D_Pi_Si_Si = 2.284472 ; V_D_D_Delta_Si_Si = -1.541821 ; V_Sstar_S_Sigma_Si_Si = -1.703630 ; V_P_S_Sigma_Si_Si = 3.144266 ; V_P_Sstar_Sigma_Si_Si = 2.928749 ; V_D_S_Sigma_Si_Si = -2.131451 ; V_D_Sstar_Sigma_Si_Si = -0.176671 ; V_D_P_Sigma_Si_Si = -1.127068 ; V_D_P_Pi_Si_Si = 2.383978 ; passivation_potential = 100; V_S_S_Sigma_Si_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Si = -0; V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; param_ref = "2014"; } group param_mapping { VBO = -5.488304; E_S_Si = 0.964996 + VBO; E_Px_Si = 10.111322 + VBO ; E_Py_Si = 10.111322 + VBO; E_Pz_Si = 10.111322 + VBO; E_Sstar_Si = 25.534770+ VBO ; E_Dz2_Si = 22.713099 + VBO; E_Dxz_Si = 22.713099 + VBO; E_Dyz_Si = 22.713099 + VBO; E_Dxy_Si = 22.713099 + VBO; E_Dx2~y2_Si = 22.713099 + VBO; SO_P_Si = 0.040350 ; SO_D_Si = 0.000000 ; SO_S_Si = 0.000000 ; V_S_S_Sigma_Si_Si = -2.199268 ; V_Sstar_Sstar_Sigma_Si_Si = -1.050975 ; V_S_Sstar_Sigma_Si_Si = 0.003323 ; V_S_P_Sigma_Si_Si = 2.803073 ; V_Sstar_P_Sigma_Si_Si = 2.282380 ; V_S_D_Sigma_Si_Si = -1.719331 ; V_Sstar_D_Sigma_Si_Si = -0.283744 ; V_P_P_Sigma_Si_Si = 4.206832 ; V_P_P_Pi_Si_Si = -1.678046 ; V_P_D_Sigma_Si_Si = -2.007772 ; V_P_D_Pi_Si_Si = 2.756921 ; V_D_D_Sigma_Si_Si = -3.657961 ; V_D_D_Pi_Si_Si = 4.574834 ; V_D_D_Delta_Si_Si = -1.552808 ; V_Sstar_S_Sigma_Si_Si = 0.003323 ; V_P_S_Sigma_Si_Si = 2.803073 ; V_P_Sstar_Sigma_Si_Si = 2.282380 ; V_D_S_Sigma_Si_Si = -1.719331 ; V_D_Sstar_Sigma_Si_Si = -0.283744 ; V_D_P_Sigma_Si_Si = -2.007772 ; V_D_P_Pi_Si_Si = 2.756921 ; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; V_S_D_Sigma_H_Si = -0; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } group param_YaohuaTan { VBO = -5.488304; E_S_Si = 0.964996 + VBO; E_Px_Si = 10.111322 + VBO ; E_Py_Si = 10.111322 + VBO; E_Pz_Si = 10.111322 + VBO; E_Sstar_Si = 25.534770+ VBO ; E_Dz2_Si = 22.713099 + VBO; E_Dxz_Si = 22.713099 + VBO; E_Dyz_Si = 22.713099 + VBO; E_Dxy_Si = 22.713099 + VBO; E_Dx2~y2_Si = 22.713099 + VBO; SO_P_Si = 0.040350 ; SO_D_Si = 0.000000 ; SO_S_Si = 0.000000 ; V_S_S_Sigma_Si_Si = -2.199268 ; V_Sstar_Sstar_Sigma_Si_Si = -1.050975 ; V_S_Sstar_Sigma_Si_Si = 0.003323 ; V_S_P_Sigma_Si_Si = 2.803073 ; V_Sstar_P_Sigma_Si_Si = 2.282380 ; V_S_D_Sigma_Si_Si = -1.719331 ; V_Sstar_D_Sigma_Si_Si = -0.283744 ; V_P_P_Sigma_Si_Si = 4.206832 ; V_P_P_Pi_Si_Si = -1.678046 ; V_P_D_Sigma_Si_Si = -2.007772 ; V_P_D_Pi_Si_Si = 2.756921 ; V_D_D_Sigma_Si_Si = -3.657961 ; V_D_D_Pi_Si_Si = 4.574834 ; V_D_D_Delta_Si_Si = -1.552808 ; V_Sstar_S_Sigma_Si_Si = 0.003323 ; V_P_S_Sigma_Si_Si = 2.803073 ; V_P_Sstar_Sigma_Si_Si = 2.282380 ; V_D_S_Sigma_Si_Si = -1.719331 ; V_D_Sstar_Sigma_Si_Si = -0.283744 ; V_D_P_Sigma_Si_Si = -2.007772 ; V_D_P_Pi_Si_Si = 2.756921 ; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; V_S_D_Sigma_H_Si = -0; //YuHe: passivate with oxygen (oxide) //single bond oxygen E_S_O1 = -0.02324; E_Px_O1 = 6.0978; E_Py_O1 = 6.0978; E_Pz_O1 = 6.0978; E_Sstar_O1 = 1.7973; E_Dxy_O1 = 3.0662; E_Dyz_O1 = 3.0662; E_Dz2_O1 = 3.0662; E_Dxz_O1 = 3.0662; E_Dx2~y2_O1 = 3.0662; V_S_P_Sigma_Si_O1 = 0.008869; V_S_P_Sigma_O1_Si = 0.008869; V_P_D_Sigma_Si_O1 = 0.11885; V_P_D_Sigma_O1_Si = 0.11885; V_Sstar_P_Sigma_Si_O1 = 3.2026; V_Sstar_P_Sigma_O1_Si = 3.2026; V_S_D_Sigma_Si_O1 = 9.6611; V_S_D_Sigma_O1_Si = 9.6611; V_P_D_Pi_Si_O1 = 0.918204; V_P_D_Pi_O1_Si = 0.918204; V_Sstar_D_Sigma_Si_O1 = 0.018861; V_Sstar_D_Sigma_O1_Si = 0.018861; V_S_S_Sigma_O1_Si = -12.542; V_Sstar_S_Sigma_O1_Si = 1.8944; V_S_Sstar_Sigma_O1_Si = 1.8944; V_Sstar_Sstar_Sigma_O1_Si = 1.646691; V_P_P_Sigma_O1_Si = -0.14263; V_P_P_Pi_O1_Si = 0.25213; V_D_D_Sigma_O1_Si = 0.538010; V_D_D_Pi_O1_Si = 1.332907; V_D_D_Delta_O1_Si = 1.837848; //double bond oxygen E_S_O2 = 0.000548; E_Px_O2 = 19.774; E_Py_O2 = 19.774; E_Pz_O2 = 19.774; E_Sstar_O2 = 0.75406; E_Dxy_O2 = 5.0317; E_Dyz_O2 = 5.0317; E_Dz2_O2 = 5.0317; E_Dxz_O2 = 5.0317; E_Dx2~y2_O2 = 5.0317; V_S_P_Sigma_Si_O2 = -0.208; V_S_P_Sigma_O2_Si = -0.208; V_P_D_Sigma_Si_O2 = 0.71363; V_P_D_Sigma_O2_Si = 0.71363; V_Sstar_P_Sigma_Si_O2 = 0.17488; V_Sstar_P_Sigma_O2_Si = 0.17488; V_S_D_Sigma_Si_O2 = -0.19985; V_S_D_Sigma_O2_Si = -0.19985; V_P_D_Pi_Si_O2 = 0.753468; V_P_D_Pi_O2_Si = 0.753468; V_Sstar_D_Sigma_Si_O2 = -0.001090; V_Sstar_D_Sigma_O2_Si = -0.001090; V_S_S_Sigma_O2_Si = -0.20058; V_Sstar_S_Sigma_O2_Si = -0.31368; V_S_Sstar_Sigma_O2_Si = -0.31368; V_Sstar_Sstar_Sigma_O2_Si = -2.960480; V_P_P_Sigma_O2_Si = 0.01789; V_P_P_Pi_O2_Si = -8.3849; V_D_D_Sigma_O2_Si = 9.266552; V_D_D_Pi_O2_Si = 7.079820; V_D_D_Delta_O2_Si = 8.510863; //bridging oxygen E_S_O3 = 0.005861; E_Px_O3 = 0.23768; E_Py_O3 = 0.23768; E_Pz_O3 = 0.23768; E_Sstar_O3 = 0.00756; E_Dxy_O3 = 8.4569; E_Dyz_O3 = 8.4569; E_Dz2_O3 = 8.4569; E_Dxz_O3 = 8.4569; E_Dx2~y2_O3 = 8.4569; V_S_P_Sigma_Si_O3 = 0.23644; V_S_P_Sigma_O3_Si = 0.23644; V_P_D_Sigma_Si_O3 = -1.7428; V_P_D_Sigma_O3_Si = -1.7428; V_Sstar_P_Sigma_Si_O3 = -0.073995; V_Sstar_P_Sigma_O3_Si = -0.073995; V_S_D_Sigma_Si_O3 = -0.19923; V_S_D_Sigma_O3_Si = -0.19923; V_P_D_Pi_Si_O3 = 0.190011; V_P_D_Pi_O3_Si = 0.190011; V_Sstar_D_Sigma_Si_O3 = 0.129762; V_Sstar_D_Sigma_O3_Si = 0.129762; V_S_S_Sigma_O3_Si = -0.15951; V_Sstar_S_Sigma_O3_Si = -0.001164; V_S_Sstar_Sigma_O3_Si = -0.001164; V_Sstar_Sstar_Sigma_O3_Si = -0.995833; V_P_P_Sigma_O3_Si = 0.62144; V_P_P_Pi_O3_Si = -0.36609; V_D_D_Sigma_O3_Si = -6.145200; V_D_D_Pi_O3_Si = -0.371542; V_D_D_Delta_O3_Si = 2.541241; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } param = [-2.0196 4.5448 -2.0196 4.5448 19.6748 19.6748 14.1836 14.1836 0.0195 0.0195 -1.9413 -3.3081 -1.6933 -1.6933 2.7836 2.7836 2.8428 2.8428 -2.7998 -2.7998 -0.7003 -0.7003 4.1068 -1.5934 -2.1073 -2.1073 1.9977 1.9977 -1.2327 2.5145 -2.4734 0.5430 1.0 1.0 1.0]; strain = [0.0 0.0 3.672 2.488 2.187 3.711 1.869 1.919 1.830 2.093 0.443 2.0 2.0 2.0 2.0 27.0 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27.0]; Ev_offset = 0.0; par_BandEdge = cp_5to1(Si:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); par_BandEdge_111 = cp_5to1(Si:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0,strain); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_5to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0,strain); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_5to1(Si:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5,strain); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_5to1(Si:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5,strain); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; // Strain_all = mb2_strain_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind,strain,Si:Lattice:c_elastic); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L_Delta = mb_E_kz_L_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_L_Delta = mb_E_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,Misc:Ec_ind); mlong_kz_L_Delta = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); mtran_kz_L_Delta = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); kz_K_Delta = mb_E_kz_K_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_K_Delta = mb_E_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,Misc:Ec_ind); mlong_kz_K_Delta = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); mtran_kz_K_Delta = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); } group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = 3.00;//4.22; luttinger_gamma2 = 0.55;//0.395; luttinger_gamma3 = 1.00;//1.435;// Pcv = .1; Ev = 0; Eg = 1.13; SO_Coupling = 0.044;//0.044; Ch_eff_mass = 0.2; ac = 0; av = 3.4;//-2.58;//4.20;//-2.46 //1.98; b = -3.2;//-2.03;//4.2;//-2.1 //-.48; d = -4.8;//-4.8;//0; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band_ind = 14.0; group Misc { bandmodel = 6.0; nparam = 18; Ec_ind = 12; Ehh_ind = 10; Elh_ind = 8; Eso_ind = 6; } } param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain { atom_list = "(Si)"; bond_pair = "[(Si,Si)]"; VBO = 0; //-5.488304; E_shift = -5.488304; VBO_Si_Si = 0; // E_S_Si = 2.794102 + E_shift + VBO; E_S_Si = -11.101008 + E_shift + VBO; E_Px_Si = -2.407313 + E_shift + VBO; E_Py_Si = -2.407313 + E_shift + VBO; E_Pz_Si = -2.407313 + E_shift + VBO; E_Sstar_Si = -0.071490 + E_shift + VBO; E_Dz2_Si = 3.050395 + E_shift + VBO; E_Dxz_Si = 3.050395 + E_shift + VBO; E_Dyz_Si = 3.050395 + E_shift + VBO; E_Dxy_Si = 3.050395 + E_shift + VBO; E_Dx2~y2_Si = 3.050395 + E_shift + VBO; SO_P_Si = 0.043852 ; SO_D_Si = 0.000000 ; SO_S_Si = 0.000000 ; I_S_S_Si_Si = 3.110293 ; I_P_P_Si_Si = 2.660844 ; I_Sstar_Sstar_Si_Si = 7.074502 ; I_D_D_Si_Si = 3.371342 ; Lambda_I_S_S_Si_Si = 1.371963 ; Lambda_I_P_P_Si_Si = 1.294926 ; Lambda_I_Sstar_Sstar_Si_Si = 1.005534 ; Lambda_I_D_D_Si_Si = 1.163875 ; V_S_S_Sigma_Si_Si = -1.770907 ; V_Sstar_Sstar_Sigma_Si_Si = -4.504696 ; V_S_Sstar_Sigma_Si_Si = -1.649193 ; V_S_P_Sigma_Si_Si = 2.873728 ; V_Sstar_P_Sigma_Si_Si = 2.748359 ; V_S_D_Sigma_Si_Si = -1.972568 ; V_Sstar_D_Sigma_Si_Si = -0.263235 ; V_P_P_Sigma_Si_Si = 3.770897 ; V_P_P_Pi_Si_Si = -1.350097 ; V_P_D_Sigma_Si_Si = -1.076511 ; V_P_D_Pi_Si_Si = 2.177422 ; V_D_D_Sigma_Si_Si = -1.268681 ; V_D_D_Pi_Si_Si = 2.048431 ; V_D_D_Delta_Si_Si = -1.382358 ; V_Sstar_S_Sigma_Si_Si = -1.649193 ; V_P_S_Sigma_Si_Si = 2.873728 ; V_P_Sstar_Sigma_Si_Si = 2.748359 ; V_D_S_Sigma_Si_Si = -1.972568 ; V_D_Sstar_Sigma_Si_Si = -0.263235 ; V_D_P_Sigma_Si_Si = -1.076511 ; V_D_P_Pi_Si_Si = 2.177422 ; strain_exponent_V_S_S_Sigma_Si_Si = 1.440997 ; strain_exponent_V_Sstar_Sstar_Sigma_Si_Si = 0.942252 ; strain_exponent_V_S_Sstar_Sigma_Si_Si = 1.145051 ; strain_exponent_V_S_P_Sigma_Si_Si = 1.030685 ; strain_exponent_V_Sstar_P_Sigma_Si_Si = 0.857938 ; strain_exponent_V_S_D_Sigma_Si_Si = 1.567862 ; strain_exponent_V_Sstar_D_Sigma_Si_Si = 0.496486 ; strain_exponent_V_P_P_Sigma_Si_Si = 0.886620 ; strain_exponent_V_P_P_Pi_Si_Si = 1.179823 ; strain_exponent_V_P_D_Sigma_Si_Si = 0.654829 ; strain_exponent_V_P_D_Pi_Si_Si = 0.756051 ; strain_exponent_V_D_D_Sigma_Si_Si = 0.510633 ; strain_exponent_V_D_D_Pi_Si_Si = 1.175703 ; strain_exponent_V_D_D_Delta_Si_Si = 1.084007 ; strain_exponent_V_Sstar_S_Sigma_Si_Si = 1.145051 ; strain_exponent_V_P_S_Sigma_Si_Si = 1.030685 ; strain_exponent_V_P_Sstar_Sigma_Si_Si = 0.857938 ; strain_exponent_V_D_S_Sigma_Si_Si = 1.567862 ; strain_exponent_V_D_Sstar_Sigma_Si_Si = 0.496486 ; strain_exponent_V_D_P_Sigma_Si_Si = 0.654829 ; strain_exponent_V_D_P_Pi_Si_Si = 0.756051 ; strain_env_V_S_S_Sigma_Si_Si = 0.000032 ; strain_env_V_Sstar_Sstar_Sigma_Si_Si = 0.000025 ; strain_env_V_S_Sstar_Sigma_Si_Si = 0.000013 ; strain_env_V_S_P_Sigma_Si_Si = 2.468702 ; strain_env_V_Sstar_P_Sigma_Si_Si = 0.299591 ; strain_env_V_S_D_Sigma_Si_Si = -6.172713 ; strain_env_V_Sstar_D_Sigma_Si_Si = -0.460230 ; strain_env_V_P_P_Sigma_Si_Si = 0.297978 ; strain_env_V_P_P_Pi_Si_Si = -1.677507 ; strain_env_V_P_D_Sigma_Si_Si = -5.942416 ; strain_env_V_P_D_Pi_Si_Si = 0.298728 ; strain_env_V_D_D_Sigma_Si_Si = -0.299760 ; strain_env_V_D_D_Pi_Si_Si = 4.791691 ; strain_env_V_D_D_Delta_Si_Si = -7.065579 ; strain_env_V_Sstar_S_Sigma_Si_Si = 0.000013 ; strain_env_V_P_S_Sigma_Si_Si = 2.468702 ; strain_env_V_P_Sstar_Sigma_Si_Si = 0.299591 ; strain_env_V_D_S_Sigma_Si_Si = -6.172713 ; strain_env_V_D_Sstar_Sigma_Si_Si = -0.460230 ; strain_env_V_D_P_Sigma_Si_Si = -5.942416 ; strain_env_V_D_P_Pi_Si_Si = 0.298728 ; strain_env_exponent_V_S_S_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_Sstar_Sstar_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_S_Sstar_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_S_P_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_Sstar_P_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_S_D_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_Sstar_D_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_P_P_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_P_P_Pi_Si_Si = 1.176766 ; strain_env_exponent_V_P_D_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_P_D_Pi_Si_Si = 1.176766 ; strain_env_exponent_V_D_D_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_D_D_Pi_Si_Si = 1.176766 ; strain_env_exponent_V_D_D_Delta_Si_Si = 1.176766 ; strain_env_exponent_V_Sstar_S_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_P_S_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_P_Sstar_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_D_S_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_D_Sstar_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_D_P_Sigma_Si_Si = 1.176766 ; strain_env_exponent_V_D_P_Pi_Si_Si = 1.176766 ; I_env_S_S_Si_Si = 0.000000 ; I_env_P_P_Si_Si = 2.081981 ; I_env_Sstar_Sstar_Si_Si = 0.000000 ; I_env_Sstar_S_Si_Si = 0.000000 ; I_env_S_Sstar_Si_Si = 0.000000 ; I_env_D_D_Si_Si = 26.842638 ; I_env_S_P_Si_Si = 8.557404 ; I_env_S_D_Si_Si = 0.000000 ; I_env_Sstar_D_Si_Si = 0.000000 ; I_env_Sstar_P_Si_Si = -2.201331 ; I_env_P_D_Si_Si = 0.299604 ; I_env_P_S_Si_Si = 8.557404 ; I_env_P_Sstar_Si_Si = -2.201331 ; I_env_D_S_Si_Si = 0.000000 ; I_env_D_Sstar_Si_Si = 0.000000 ; I_env_D_P_Si_Si = 0.299604 ; Lambda_I_env_S_S_Si_Si = 0.000000 ; Lambda_I_env_P_P_Si_Si = 3.661780 ; Lambda_I_env_Sstar_Sstar_Si_Si = 0.000000 ; Lambda_I_env_S_Sstar_Si_Si = 0.000000 ; Lambda_I_env_Sstar_S_Si_Si = 0.000000 ; Lambda_I_env_D_D_Si_Si = 1.475478 ; Lambda_I_env_S_P_Si_Si = 2.045212 ; Lambda_I_env_S_D_Si_Si = 0.000000 ; Lambda_I_env_Sstar_D_Si_Si = 0.000000 ; Lambda_I_env_Sstar_P_Si_Si = 3.701076 ; Lambda_I_env_P_D_Si_Si = 0.299772 ; Lambda_I_env_P_S_Si_Si = 2.045212 ; Lambda_I_env_P_Sstar_Si_Si = 3.701076 ; Lambda_I_env_D_S_Si_Si = 0.000000 ; Lambda_I_env_D_Sstar_Si_Si = 0.000000 ; Lambda_I_env_D_P_Si_Si = 0.299772 ; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_Si_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = 0.0; V_S_Sstar_Sigma_H_Si = 0.0; V_S_D_Sigma_H_Si = 0.0; Energy_shift = 27; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Si E_Px_Si E_Sstar_Si E_Sstar_Si E_Dxy_Si E_Dx_Si SO_P_Si SO_P_Si V_S_S_Sigma_Si V_Sstar_Sstar_Sigma_Si V_Sstar_S_Sigma_Si V_S_Sstar_Sigma_Si V_S_P_Sigma_Si V_S_P_Sigma_Si V_Sstar_P_Sigma_Si V_Sstar_P_Sigma_Si V_S_D_Sigma_Si V_S_D_Sigma_Si V_Sstar_D_Sigma_Si V_Sstar_D_Sigma_Si V_P_P_Sigma_Si V_P_P_Pi_Si V_P_D_Sigma_Si V_P_D_Sigma_Si V_P_D_Pi_Si V_P_D_Pi_Si V_D_D_Sigma_Si V_D_D_Pi_Si V_D_D_Delta_Si Si:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; } } // TB } // Bands // Begin EHT :: Added by D. Areshkin group ExtendedHuckel { group Cerda_and_Soria //PRB 61, 7965 (1999) { group Si //Each constituing atom type must have its own group with the name identical to the atom's name in Periodic Table. { //Groups SOrbital, POrbital, DOrbital and FOrbital must always be present (but P-D-FOrbital may have empty vectors ExpPrefactors and Alphas). //Lengths of ExpPrefactors and corresponding Alphas must be the same. Length of OnSiteEnergies must be equal to the number of //groups with non-empty ExpPrefactors/Alphas. Groups with non-empty Prefactors/Alphas must constitute continuous sequence, e.g. non-empty //ExpPrefactors/Alphas in SOrbital and DOrbital and empty ExpPrefactors/Alphas in POrbital are not acceptable. KEHT = 2.3; group SOrbital { ExpPrefactors = "(0.7501955887813659,-0.12771181279892568,0.7033403517666657)"; Alphas = "(0.19829439703352766,3.559626030372267,20.00104222693014)"; } group POrbital { ExpPrefactors = "(0.13308423582193843,0.5621631688872946,0.3820714910716785)"; Alphas = "(0.09921355943149132,0.21457543207197616,0.49683914162481885)"; } group DOrbital { ExpPrefactors = "(0.55380859435563,0.48312689030293526,0.2930083871024737)"; Alphas = "(0.044157021133972,0.19978553898202214,0.749913146859988)"; } group FOrbital { ExpPrefactors = "()"; Alphas = "()"; } OnSiteEnergies = "(-18.137, -11.277, -5.336)"; } } } // End EHT :: Added by D. Areshkin } group Bi2Te3 { group Lattice { a_lattice = 0.43835; c_lattice = 3.0487; u_lattice = 0.4; v_lattice = 0.2094; cation = "Bi"; anion1 = "Te"; anion2 = "Te"; epsilon_dc = 218.0;//Surf. Inreface Anal. 2008;v40:593-596 } group Bands{ group BandEdge{ Ev = 0.0;//taken from APL v 88 022107 Ec = 0.158;//taken from APL v 88 022107 mstar_c_dos = 0.118; mstar_v_dos = 0.156;//V. A. Kulbachinskii, Phys. Rev. B 50 16921 (1994); //H. Kohler: Phys Stat Solidi (b) 74 (1976). } group TB { group Bands_kp8 { crystal_def = "rb"; Ev = 0.0; } group Bands_kp4 { A0 = 2.87; B0 = 0.30; C0 = -0.18; C1 = 6.55; C2= 49.68; M0 = -0.30; M1 = 2.79; M2 = 57.38; } group sp3d5sstar_SO { param_set = param_Lee_von_Allmen; group param_Lee_von_Allmen { param_set_ref = "APL v 88 p.022107"; //Bi - on-site checked E_S_Bi = -9.0657; E_Py_Bi = 2.0431; E_Pz_Bi = 2.0431; E_Px_Bi = 2.0431; E_Sstar_Bi = 8.2718; E_Dxy_Bi = 18.0680; E_Dyz_Bi = 18.0680; E_Dz2_Bi = 18.0680; E_Dxz_Bi = 18.0680; E_Dx2~y2_Bi = 18.0680; SO_S_Bi = 0; SO_P_Bi = 1.7964;//0.8982 SO_D_Bi = 0; //Bi - Te2 checked V_S_S_Sigma_Bi_Te2 = -0.6797; V_S_P_Sigma_Te2_Bi = 0.4921;// p-s-sigma V_Sstar_S_Sigma_Bi_Te2 = -0.1268; V_S_D_Sigma_Te2_Bi = -0.9489;// d-s-sigma V_S_P_Sigma_Bi_Te2 = 0.7972; V_P_P_Sigma_Bi_Te2 = 1.6122; V_P_P_Pi_Bi_Te2 = -0.4125; V_Sstar_P_Sigma_Bi_Te2 = 0.0011; V_P_D_Sigma_Te2_Bi = -0.6893;// d-p-sigma V_P_D_Pi_Te2_Bi = 1.1182;// d-p-pi V_S_Sstar_Sigma_Bi_Te2 = -0.0010; V_Sstar_P_Sigma_Te2_Bi = 0.4653;// p-s_star-sigma V_Sstar_Sstar_Sigma_Bi_Te2 = -0.6857; V_Sstar_D_Sigma_Te2_Bi = -0.6360;//d-s_star-sigma V_S_D_Sigma_Bi_Te2 = -1.0984; V_P_D_Sigma_Bi_Te2 = -1.8716; V_P_D_Pi_Bi_Te2 = 1.1729; V_Sstar_D_Sigma_Bi_Te2 = -0.0378; V_D_D_Sigma_Bi_Te2 = -1.3396; V_D_D_Pi_Bi_Te2 = 2.6219; V_D_D_Delta_Bi_Te2 = -1.2809; //Bi - Te1 checked V_S_S_Sigma_Bi_Te1 = -0.3735; V_S_P_Sigma_Te1_Bi = 1.0165;//p-s-sigma V_Sstar_S_Sigma_Bi_Te1 = -0.0010; V_S_D_Sigma_Te1_Bi = -1.1863;//d-s-sigma V_S_P_Sigma_Bi_Te1 = 1.8234; V_P_P_Sigma_Bi_Te1 = 2.2860; V_P_P_Pi_Bi_Te1 = -0.6192; V_Sstar_P_Sigma_Bi_Te1 = 1.2503; V_P_D_Sigma_Te1_Bi = -1.4842;//d-p-sigma V_P_D_Pi_Te1_Bi = 1.4372;//d-p-pi V_S_Sstar_Sigma_Bi_Te1 = -0.6194; V_Sstar_P_Sigma_Te1_Bi = 0.6406;//p - s* - sigma V_Sstar_Sstar_Sigma_Bi_Te1 = -0.4424; V_Sstar_D_Sigma_Te1_Bi = -0.0010;//d- s* - sigma V_S_D_Sigma_Bi_Te1 = -0.7240; V_P_D_Sigma_Bi_Te1 = -1.8266; V_P_D_Pi_Bi_Te1 = 0.4966; V_Sstar_D_Sigma_Bi_Te1 = -0.1250; V_D_D_Sigma_Bi_Te1 = -1.2178; V_D_D_Pi_Bi_Te1 = 2.1665; V_D_D_Delta_Bi_Te1 = -0.0953; //Te1 on site checked E_S_Te1 = -10.2050; E_Py_Te1 = -0.5410; E_Pz_Te1 = -0.5410; E_Px_Te1 = -0.5410; E_Sstar_Te1 = 14.2024; E_Dxy_Te1 = 12.5410; E_Dyz_Te1 = 12.5410; E_Dz2_Te1 = 12.5410; E_Dxz_Te1 = 12.5410; E_Dx2~y2_Te1 = 12.5410; SO_P_Te1 = 0.4724;//0.2362 SO_S_Te1 = 0.0; SO_D_Te1 = 0.0; // Te1- Te1 checked V_S_S_Sigma_Te1_Te1 = -0.3402; V_S_P_Sigma_Te1_Te1 = 0.5896; V_S_Sstar_Sigma_Te1_Te1 = -0.0011; V_S_D_Sigma_Te1_Te1 = -0.5926; V_P_P_Sigma_Te1_Te1 = 1.1292; V_P_P_Pi_Te1_Te1 = -0.0010; V_Sstar_P_Sigma_Te1_Te1 = 0.7384; V_P_D_Sigma_Te1_Te1 = -1.5154; V_P_D_Pi_Te1_Te1 = 1.9631; V_Sstar_S_Sigma_Te1_Te1 = -0.0011; V_Sstar_Sstar_Sigma_Te1_Te1 = -1.3463; V_Sstar_D_Sigma_Te1_Te1 = -1.0654; V_D_D_Sigma_Te1_Te1 = -1.4381; V_D_D_Pi_Te1_Te1 = 2.5731; V_D_D_Delta_Te1_Te1 = -1.4284; //Te2 on-site checked E_S_Te2 = -10.9796; E_Py_Te2 = -1.3313; E_Pz_Te2 = -1.3313; E_Px_Te2 = -1.3313; E_Sstar_Te2 = 14.1324; E_Dxy_Te2 = 10.298; E_Dyz_Te2 = 10.298; E_Dz2_Te2 = 10.298; E_Dxz_Te2 = 10.298; E_Dx2~y2_Te2 = 10.298; SO_P_Te2 = 0.8652; SO_S_Te2 = 0; SO_D_Te2 = 0; V_S_S_Sigma_Bi_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Bi = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Bi = -0; V_S_S_Sigma_H_Te = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te = -0; V_S_S_Sigma_H_Te2 = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te2 = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te = -0; V_S_Sstar_Sigma_H_Bi = -0; V_Sstar_S_Sigma_Te2_H = -0; V_Sstar_S_Sigma_Te_H = -0; V_Sstar_S_Sigma_Bi_H = -0; } } } } } group Sb2Te3 { group Lattice { a_lattice = 0.43835; c_lattice = 3.0487; u_lattice = 0.4; v_lattice = 0.2094; cation = "Sb"; anion1 = "Te"; anion2 = "Te"; epsilon_dc = 218.0;//Surf. Inreface Anal. 2008;v40:593-596 bond_length_Sb2Te3_Sb2Te3 = 0.2; } group Bands{ group BandEdge{ Ev = 0.0;//taken from APL v 88 022107 Ec = 0.158;//taken from APL v 88 022107 mstar_c_dos = 0.118; mstar_v_dos = 0.156;//V. A. Kulbachinskii, Phys. Rev. B 50 16921 (1994); //H. Kohler: Phys Stat Solidi (b) 74 (1976). } group TB { group Bands_kp4 { A0 = 3.40; B0 = 0.84; C0 = 0.001; C1 = -12.39; C2= -10.78; M0 = -0.22; M1 = 19.64; M2 = 48.51; } group sp3d5sstar_SO { param_set = param_Lee_von_Allmen; group param_Lee_von_Allmen { param_set_ref = "APL v 88 p.022107"; //Bi - on-site checked E_S_Bi = -9.0657; E_Py_Bi = 2.0431; E_Pz_Bi = 2.0431; E_Px_Bi = 2.0431; E_Sstar_Bi = 8.2718; E_Dxy_Bi = 18.0680; E_Dyz_Bi = 18.0680; E_Dz2_Bi = 18.0680; E_Dxz_Bi = 18.0680; E_Dx2~y2_Bi = 18.0680; SO_S_Bi = 0; SO_P_Bi = 1.7964;//0.8982 SO_D_Bi = 0; //Bi - Te2 checked V_S_S_Sigma_Bi_Te2 = -0.6797; V_S_P_Sigma_Te2_Bi = 0.4921;// p-s-sigma V_Sstar_S_Sigma_Bi_Te2 = -0.1268; V_S_D_Sigma_Te2_Bi = -0.9489;// d-s-sigma V_S_P_Sigma_Bi_Te2 = 0.7972; V_P_P_Sigma_Bi_Te2 = 1.6122; V_P_P_Pi_Bi_Te2 = -0.4125; V_Sstar_P_Sigma_Bi_Te2 = 0.0011; V_P_D_Sigma_Te2_Bi = -0.6893;// d-p-sigma V_P_D_Pi_Te2_Bi = 1.1182;// d-p-pi V_S_Sstar_Sigma_Bi_Te2 = -0.0010; V_Sstar_P_Sigma_Te2_Bi = 0.4653;// p-s_star-sigma V_Sstar_Sstar_Sigma_Bi_Te2 = -0.6857; V_Sstar_D_Sigma_Te2_Bi = -0.6360;//d-s_star-sigma V_S_D_Sigma_Bi_Te2 = -1.0984; V_P_D_Sigma_Bi_Te2 = -1.8716; V_P_D_Pi_Bi_Te2 = 1.1729; V_Sstar_D_Sigma_Bi_Te2 = -0.0378; V_D_D_Sigma_Bi_Te2 = -1.3396; V_D_D_Pi_Bi_Te2 = 2.6219; V_D_D_Delta_Bi_Te2 = -1.2809; //Bi - Te1 checked V_S_S_Sigma_Bi_Te1 = -0.3735; V_S_P_Sigma_Te1_Bi = 1.0165;//p-s-sigma V_Sstar_S_Sigma_Bi_Te1 = -0.0010; V_S_D_Sigma_Te1_Bi = -1.1863;//d-s-sigma V_S_P_Sigma_Bi_Te1 = 1.8234; V_P_P_Sigma_Bi_Te1 = 2.2860; V_P_P_Pi_Bi_Te1 = -0.6192; V_Sstar_P_Sigma_Bi_Te1 = 1.2503; V_P_D_Sigma_Te1_Bi = -1.4842;//d-p-sigma V_P_D_Pi_Te1_Bi = 1.4372;//d-p-pi V_S_Sstar_Sigma_Bi_Te1 = -0.6194; V_Sstar_P_Sigma_Te1_Bi = 0.6406;//p - s* - sigma V_Sstar_Sstar_Sigma_Bi_Te1 = -0.4424; V_Sstar_D_Sigma_Te1_Bi = -0.0010;//d- s* - sigma V_S_D_Sigma_Bi_Te1 = -0.7240; V_P_D_Sigma_Bi_Te1 = -1.8266; V_P_D_Pi_Bi_Te1 = 0.4966; V_Sstar_D_Sigma_Bi_Te1 = -0.1250; V_D_D_Sigma_Bi_Te1 = -1.2178; V_D_D_Pi_Bi_Te1 = 2.1665; V_D_D_Delta_Bi_Te1 = -0.0953; //Te1 on site checked E_S_Te1 = -10.2050; E_Py_Te1 = -0.5410; E_Pz_Te1 = -0.5410; E_Px_Te1 = -0.5410; E_Sstar_Te1 = 14.2024; E_Dxy_Te1 = 12.5410; E_Dyz_Te1 = 12.5410; E_Dz2_Te1 = 12.5410; E_Dxz_Te1 = 12.5410; E_Dx2~y2_Te1 = 12.5410; SO_P_Te1 = 0.4724;//0.2362 SO_S_Te1 = 0.0; SO_D_Te1 = 0.0; // Te1- Te1 checked V_S_S_Sigma_Te1_Te1 = -0.3402; V_S_P_Sigma_Te1_Te1 = 0.5896; V_S_Sstar_Sigma_Te1_Te1 = -0.0011; V_S_D_Sigma_Te1_Te1 = -0.5926; V_P_P_Sigma_Te1_Te1 = 1.1292; V_P_P_Pi_Te1_Te1 = -0.0010; V_Sstar_P_Sigma_Te1_Te1 = 0.7384; V_P_D_Sigma_Te1_Te1 = -1.5154; V_P_D_Pi_Te1_Te1 = 1.9631; V_Sstar_S_Sigma_Te1_Te1 = -0.0011; V_Sstar_Sstar_Sigma_Te1_Te1 = -1.3463; V_Sstar_D_Sigma_Te1_Te1 = -1.0654; V_D_D_Sigma_Te1_Te1 = -1.4381; V_D_D_Pi_Te1_Te1 = 2.5731; V_D_D_Delta_Te1_Te1 = -1.4284; //Te2 on-site checked E_S_Te2 = -10.9796; E_Py_Te2 = -1.3313; E_Pz_Te2 = -1.3313; E_Px_Te2 = -1.3313; E_Sstar_Te2 = 14.1324; E_Dxy_Te2 = 10.298; E_Dyz_Te2 = 10.298; E_Dz2_Te2 = 10.298; E_Dxz_Te2 = 10.298; E_Dx2~y2_Te2 = 10.298; SO_P_Te2 = 0.8652; SO_S_Te2 = 0; SO_D_Te2 = 0; V_S_S_Sigma_Bi_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Bi = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Bi = -0; V_S_S_Sigma_H_Te = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te = -0; V_S_S_Sigma_H_Te2 = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te2 = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te = -0; V_S_Sstar_Sigma_H_Bi = -0; V_Sstar_S_Sigma_Te2_H = -0; V_Sstar_S_Sigma_Te_H = -0; V_Sstar_S_Sigma_Bi_H = -0; } } group Bands_kp8 { crystal_def = "rb"; Ev = 0.0; } } } } group Bi2Se3 { group Lattice { a_lattice = 0.43835; c_lattice = 3.0487; u_lattice = 0.4; v_lattice = 0.2094; cation = "Bi"; anion1 = "Te"; anion2 = "Te"; epsilon_dc = 218.0;//Surf. Inreface Anal. 2008;v40:593-596 bond_length_Bi2Se3_Bi2Se3 = 0.2; } group Bands{ group BandEdge{ Ev = 0.0;//taken from APL v 88 022107 Ec = 0.158;//taken from APL v 88 022107 mstar_c_dos = 0.118; mstar_v_dos = 0.156;//V. A. Kulbachinskii, Phys. Rev. B 50 16921 (1994); //H. Kohler: Phys Stat Solidi (b) 74 (1976). } group TB { group Bands_kp4 { A0 = 4.1;//3.33; B0 = 2.2;//2.26; C0 = -0.0068;//-0.0083; C1 = 1.3;//5.74; C2= 19.6;//30.4; M0 = 0.28;//-.28; M1 = -10;//6.86; M2 = -56.6;//44.5; } group sp3d5sstar_SO { param_set = param_Lee_von_Allmen; group param_Lee_von_Allmen { param_set_ref = "APL v 88 p.022107"; //Bi - on-site checked E_S_Bi = -9.0657; E_Py_Bi = 2.0431; E_Pz_Bi = 2.0431; E_Px_Bi = 2.0431; E_Sstar_Bi = 8.2718; E_Dxy_Bi = 18.0680; E_Dyz_Bi = 18.0680; E_Dz2_Bi = 18.0680; E_Dxz_Bi = 18.0680; E_Dx2~y2_Bi = 18.0680; SO_S_Bi = 0; SO_P_Bi = 1.7964;//0.8982 SO_D_Bi = 0; //Bi - Te2 checked V_S_S_Sigma_Bi_Te2 = -0.6797; V_S_P_Sigma_Te2_Bi = 0.4921;// p-s-sigma V_Sstar_S_Sigma_Bi_Te2 = -0.1268; V_S_D_Sigma_Te2_Bi = -0.9489;// d-s-sigma V_S_P_Sigma_Bi_Te2 = 0.7972; V_P_P_Sigma_Bi_Te2 = 1.6122; V_P_P_Pi_Bi_Te2 = -0.4125; V_Sstar_P_Sigma_Bi_Te2 = 0.0011; V_P_D_Sigma_Te2_Bi = -0.6893;// d-p-sigma V_P_D_Pi_Te2_Bi = 1.1182;// d-p-pi V_S_Sstar_Sigma_Bi_Te2 = -0.0010; V_Sstar_P_Sigma_Te2_Bi = 0.4653;// p-s_star-sigma V_Sstar_Sstar_Sigma_Bi_Te2 = -0.6857; V_Sstar_D_Sigma_Te2_Bi = -0.6360;//d-s_star-sigma V_S_D_Sigma_Bi_Te2 = -1.0984; V_P_D_Sigma_Bi_Te2 = -1.8716; V_P_D_Pi_Bi_Te2 = 1.1729; V_Sstar_D_Sigma_Bi_Te2 = -0.0378; V_D_D_Sigma_Bi_Te2 = -1.3396; V_D_D_Pi_Bi_Te2 = 2.6219; V_D_D_Delta_Bi_Te2 = -1.2809; //Bi - Te1 checked V_S_S_Sigma_Bi_Te1 = -0.3735; V_S_P_Sigma_Te1_Bi = 1.0165;//p-s-sigma V_Sstar_S_Sigma_Bi_Te1 = -0.0010; V_S_D_Sigma_Te1_Bi = -1.1863;//d-s-sigma V_S_P_Sigma_Bi_Te1 = 1.8234; V_P_P_Sigma_Bi_Te1 = 2.2860; V_P_P_Pi_Bi_Te1 = -0.6192; V_Sstar_P_Sigma_Bi_Te1 = 1.2503; V_P_D_Sigma_Te1_Bi = -1.4842;//d-p-sigma V_P_D_Pi_Te1_Bi = 1.4372;//d-p-pi V_S_Sstar_Sigma_Bi_Te1 = -0.6194; V_Sstar_P_Sigma_Te1_Bi = 0.6406;//p - s* - sigma V_Sstar_Sstar_Sigma_Bi_Te1 = -0.4424; V_Sstar_D_Sigma_Te1_Bi = -0.0010;//d- s* - sigma V_S_D_Sigma_Bi_Te1 = -0.7240; V_P_D_Sigma_Bi_Te1 = -1.8266; V_P_D_Pi_Bi_Te1 = 0.4966; V_Sstar_D_Sigma_Bi_Te1 = -0.1250; V_D_D_Sigma_Bi_Te1 = -1.2178; V_D_D_Pi_Bi_Te1 = 2.1665; V_D_D_Delta_Bi_Te1 = -0.0953; //Te1 on site checked E_S_Te1 = -10.2050; E_Py_Te1 = -0.5410; E_Pz_Te1 = -0.5410; E_Px_Te1 = -0.5410; E_Sstar_Te1 = 14.2024; E_Dxy_Te1 = 12.5410; E_Dyz_Te1 = 12.5410; E_Dz2_Te1 = 12.5410; E_Dxz_Te1 = 12.5410; E_Dx2~y2_Te1 = 12.5410; SO_P_Te1 = 0.4724;//0.2362 SO_S_Te1 = 0.0; SO_D_Te1 = 0.0; // Te1- Te1 checked V_S_S_Sigma_Te1_Te1 = -0.3402; V_S_P_Sigma_Te1_Te1 = 0.5896; V_S_Sstar_Sigma_Te1_Te1 = -0.0011; V_S_D_Sigma_Te1_Te1 = -0.5926; V_P_P_Sigma_Te1_Te1 = 1.1292; V_P_P_Pi_Te1_Te1 = -0.0010; V_Sstar_P_Sigma_Te1_Te1 = 0.7384; V_P_D_Sigma_Te1_Te1 = -1.5154; V_P_D_Pi_Te1_Te1 = 1.9631; V_Sstar_S_Sigma_Te1_Te1 = -0.0011; V_Sstar_Sstar_Sigma_Te1_Te1 = -1.3463; V_Sstar_D_Sigma_Te1_Te1 = -1.0654; V_D_D_Sigma_Te1_Te1 = -1.4381; V_D_D_Pi_Te1_Te1 = 2.5731; V_D_D_Delta_Te1_Te1 = -1.4284; //Te2 on-site checked E_S_Te2 = -10.9796; E_Py_Te2 = -1.3313; E_Pz_Te2 = -1.3313; E_Px_Te2 = -1.3313; E_Sstar_Te2 = 14.1324; E_Dxy_Te2 = 10.298; E_Dyz_Te2 = 10.298; E_Dz2_Te2 = 10.298; E_Dxz_Te2 = 10.298; E_Dx2~y2_Te2 = 10.298; SO_P_Te2 = 0.8652; SO_S_Te2 = 0; SO_D_Te2 = 0; V_S_S_Sigma_Bi_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Bi = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Bi = -0; V_S_S_Sigma_H_Te = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te = -0; V_S_S_Sigma_H_Te2 = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te2 = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te = -0; V_S_Sstar_Sigma_H_Bi = -0; V_Sstar_S_Sigma_Te2_H = -0; V_Sstar_S_Sigma_Te_H = -0; V_Sstar_S_Sigma_Bi_H = -0; } } group Bands_kp8 { crystal_def = "rb"; Ev = 0.0; } } } } group Superconductor_Bi2Se3 { group Lattice { a_lattice = 0.43835; c_lattice = 3.0487; u_lattice = 0.4; v_lattice = 0.2094; cation = "Bi"; anion1 = "Te"; anion2 = "Te"; epsilon_dc = 218.0;//Surf. Inreface Anal. 2008;v40:593-596 bond_length_Bi2Se3_Bi2Se3 = 0.2; } group Bands{ group BandEdge{ Ev = 0.0;//taken from APL v 88 022107 Ec = 0.158;//taken from APL v 88 022107 mstar_c_dos = 0.118; mstar_v_dos = 0.156;//V. A. Kulbachinskii, Phys. Rev. B 50 16921 (1994); //H. Kohler: Phys Stat Solidi (b) 74 (1976). } group TB { group sp3d5sstar_SO { param_set = param_Lee_von_Allmen; group param_Lee_von_Allmen { param_set_ref = "APL v 88 p.022107"; //Bi - on-site checked E_S_Bi = -9.0657; E_Py_Bi = 2.0431; E_Pz_Bi = 2.0431; E_Px_Bi = 2.0431; E_Sstar_Bi = 8.2718; E_Dxy_Bi = 18.0680; E_Dyz_Bi = 18.0680; E_Dz2_Bi = 18.0680; E_Dxz_Bi = 18.0680; E_Dx2~y2_Bi = 18.0680; SO_S_Bi = 0; SO_P_Bi = 1.7964;//0.8982 SO_D_Bi = 0; //Bi - Te2 checked V_S_S_Sigma_Bi_Te2 = -0.6797; V_S_P_Sigma_Te2_Bi = 0.4921;// p-s-sigma V_Sstar_S_Sigma_Bi_Te2 = -0.1268; V_S_D_Sigma_Te2_Bi = -0.9489;// d-s-sigma V_S_P_Sigma_Bi_Te2 = 0.7972; V_P_P_Sigma_Bi_Te2 = 1.6122; V_P_P_Pi_Bi_Te2 = -0.4125; V_Sstar_P_Sigma_Bi_Te2 = 0.0011; V_P_D_Sigma_Te2_Bi = -0.6893;// d-p-sigma V_P_D_Pi_Te2_Bi = 1.1182;// d-p-pi V_S_Sstar_Sigma_Bi_Te2 = -0.0010; V_Sstar_P_Sigma_Te2_Bi = 0.4653;// p-s_star-sigma V_Sstar_Sstar_Sigma_Bi_Te2 = -0.6857; V_Sstar_D_Sigma_Te2_Bi = -0.6360;//d-s_star-sigma V_S_D_Sigma_Bi_Te2 = -1.0984; V_P_D_Sigma_Bi_Te2 = -1.8716; V_P_D_Pi_Bi_Te2 = 1.1729; V_Sstar_D_Sigma_Bi_Te2 = -0.0378; V_D_D_Sigma_Bi_Te2 = -1.3396; V_D_D_Pi_Bi_Te2 = 2.6219; V_D_D_Delta_Bi_Te2 = -1.2809; //Bi - Te1 checked V_S_S_Sigma_Bi_Te1 = -0.3735; V_S_P_Sigma_Te1_Bi = 1.0165;//p-s-sigma V_Sstar_S_Sigma_Bi_Te1 = -0.0010; V_S_D_Sigma_Te1_Bi = -1.1863;//d-s-sigma V_S_P_Sigma_Bi_Te1 = 1.8234; V_P_P_Sigma_Bi_Te1 = 2.2860; V_P_P_Pi_Bi_Te1 = -0.6192; V_Sstar_P_Sigma_Bi_Te1 = 1.2503; V_P_D_Sigma_Te1_Bi = -1.4842;//d-p-sigma V_P_D_Pi_Te1_Bi = 1.4372;//d-p-pi V_S_Sstar_Sigma_Bi_Te1 = -0.6194; V_Sstar_P_Sigma_Te1_Bi = 0.6406;//p - s* - sigma V_Sstar_Sstar_Sigma_Bi_Te1 = -0.4424; V_Sstar_D_Sigma_Te1_Bi = -0.0010;//d- s* - sigma V_S_D_Sigma_Bi_Te1 = -0.7240; V_P_D_Sigma_Bi_Te1 = -1.8266; V_P_D_Pi_Bi_Te1 = 0.4966; V_Sstar_D_Sigma_Bi_Te1 = -0.1250; V_D_D_Sigma_Bi_Te1 = -1.2178; V_D_D_Pi_Bi_Te1 = 2.1665; V_D_D_Delta_Bi_Te1 = -0.0953; //Te1 on site checked E_S_Te1 = -10.2050; E_Py_Te1 = -0.5410; E_Pz_Te1 = -0.5410; E_Px_Te1 = -0.5410; E_Sstar_Te1 = 14.2024; E_Dxy_Te1 = 12.5410; E_Dyz_Te1 = 12.5410; E_Dz2_Te1 = 12.5410; E_Dxz_Te1 = 12.5410; E_Dx2~y2_Te1 = 12.5410; SO_P_Te1 = 0.4724;//0.2362 SO_S_Te1 = 0.0; SO_D_Te1 = 0.0; // Te1- Te1 checked V_S_S_Sigma_Te1_Te1 = -0.3402; V_S_P_Sigma_Te1_Te1 = 0.5896; V_S_Sstar_Sigma_Te1_Te1 = -0.0011; V_S_D_Sigma_Te1_Te1 = -0.5926; V_P_P_Sigma_Te1_Te1 = 1.1292; V_P_P_Pi_Te1_Te1 = -0.0010; V_Sstar_P_Sigma_Te1_Te1 = 0.7384; V_P_D_Sigma_Te1_Te1 = -1.5154; V_P_D_Pi_Te1_Te1 = 1.9631; V_Sstar_S_Sigma_Te1_Te1 = -0.0011; V_Sstar_Sstar_Sigma_Te1_Te1 = -1.3463; V_Sstar_D_Sigma_Te1_Te1 = -1.0654; V_D_D_Sigma_Te1_Te1 = -1.4381; V_D_D_Pi_Te1_Te1 = 2.5731; V_D_D_Delta_Te1_Te1 = -1.4284; //Te2 on-site checked E_S_Te2 = -10.9796; E_Py_Te2 = -1.3313; E_Pz_Te2 = -1.3313; E_Px_Te2 = -1.3313; E_Sstar_Te2 = 14.1324; E_Dxy_Te2 = 10.298; E_Dyz_Te2 = 10.298; E_Dz2_Te2 = 10.298; E_Dxz_Te2 = 10.298; E_Dx2~y2_Te2 = 10.298; SO_P_Te2 = 0.8652; SO_S_Te2 = 0; SO_D_Te2 = 0; V_S_S_Sigma_Bi_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Bi = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Bi = -0; V_S_S_Sigma_H_Te = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te = -0; V_S_S_Sigma_H_Te2 = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Te2 = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te2 = -0; V_S_Sstar_Sigma_H_Te = -0; V_S_Sstar_Sigma_H_Bi = -0; V_Sstar_S_Sigma_Te2_H = -0; V_Sstar_S_Sigma_Te_H = -0; V_Sstar_S_Sigma_Bi_H = -0; } } group Bands_kp8 { crystal_def = "sc"; Ev = 0.0; A1 = 2.2; A2 = 4.1; B1 = 10; B2 = 56.6; C = -0.0068; D1 = 1.3; D2 = 19.6; M = 0.28; delta1 = 0.1; delta2 = 0.1; } } } } group Ge { unit_cell = 0.282815; type = "IV"; atomic_number = 32; name = "Germanium"; group TightBindingChemicalBonds { Ge = Ge; Si = SiGe; } group Lattice { bond_length_Ge_Ge = sqrt(3)/4 * a_lattice; bond_length_Ge_Si = 1/2 * (bond_length_Ge_Ge + sqrt(3)/4 * Si:Lattice:a_lattice); bond_length_Si_Ge = bond_length_Ge_Si; bond_length_Si_Si =sqrt(3)/4 * Si:Lattice:a_lattice; element = Ge; Ge_mass = 72.58; variables = "Phys:Tkel"; a_lattice = 0.56579060; epsilon_dc = 16.5; c11 = 1.315; c11_ref = "??"; c12 = 0.494; c12_ref = "??"; c44 = 0.683; c44_ref = "Madelung pg 32??"; c_elastic = cp_3to1(c11,c12,c44); b_Ev_deformation = -2.08; b_Ev_deformation_ref = "Rieger & Vogl"; Delta0 = 0.29; Delta0_ref = "Split-Off Rieger & Vogl"; w_pop = 0.0; w_pop_ref = "empty polar optical phonon energy"; strain_alpha_Ge_Ge = 39; strain_beta_Ge_Ge_Ge = 12; strain_ref_a_b = "NEMO3D"; // add for SiGe simulation strain_alpha_Ge_Si = SiGe:Lattice:strain_alpha_Ge_Si; strain_alpha_Si_Ge = Si:Lattice:strain_alpha_Ge_Si; strain_beta_Ge_Ge_Si = sqrt(Si:Lattice:strain_beta_Ge_Ge_Ge * SiGe:Lattice:strain_beta_Ge_Si_Si); strain_beta_Ge_Si_Si = SiGe:Lattice:strain_beta_Ge_Si_Si; strain_beta_Ge_Si_Ge = Si:Lattice:strain_beta_Ge_Ge_Si; strain_beta_Si_Si_Si = Si:Lattice:strain_beta_Si_Si_Si; strain_beta_Si_Ge_Si = sqrt(Si:Lattice:strain_beta_Si_Si_Si * SiGe:Lattice:strain_beta_Ge_Si_Si); strain_beta_Si_Ge_Ge = SiGe:Lattice:strain_beta_Si_Ge_Ge; strain_beta_Si_Si_Ge = Si:Lattice:strain_beta_Si_Ge_Si; strain_alpha = 35.9708; strain_beta = 11.583; strain_ref = "OMEN 3D"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; } group Bands { group BandEdge { ml_L = 1.6;// ioffe.ru mt_L = 0.08;// ioffe.ru mstar_c_dos = (ml_L*mt_L^2)^(1.0/3.0)*(8.0^(2.0/3.0)); mhh = 0.33;// ioffe.ru mlh = 0.043;// ioffe.ru mstar_v_dos = (mhh*mlh)^0.5; electron_affinity = 4.0;//Ref: http://www.siliconfareast.com/sigegaas.htm Ev = Si:Bands:BandEdge:Ev + 0.5453; Ev_ref = "same offset as in Boykins spds parameters"; Eg_Gamma = 1.584 - 0.545; Eg_Gamma_ref = "Boykins spds parameters"; Eg_L = 1.448 - 0.545; Eg_L_ref = "Boykins spds parameters"; Eg = Eg_L; Ec = Ev + Eg; a_def_Gamma = 0; a_gap_def_Gamma = 1.24; b_def_hh = -2.9; shear_deformation_potential = -5.3; a_def_hh =1.24; Eg_X = 1.2; Eg__Gamma = 0.8; // Eg_L = 0.66; a_def_L = -1.54; } group TB { group s { group cubic { V_S_S_Sigma_Ge_Ge = -Phys:hbar*Phys:hbar / (2*Ge:Lattice:a_lattice*Ge:Lattice:a_lattice*Ge:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_Ge = -6.0*V_S_S_Sigma_Ge_Ge + Ge:Bands:BandEdge:Ec; V_S_S_Sigma_Ge_Si = 0.5*(V_S_S_Sigma_Ge_Ge + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_SiO2 = 0.5*(V_S_S_Sigma_Ge_Ge + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_Ge_InAs = 0.5*(V_S_S_Sigma_Ge_Ge + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_Ge_InP = 0.5*(V_S_S_Sigma_Ge_Ge + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_Ge_InSb = 0.5*(V_S_S_Sigma_Ge_Ge + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_Ge = 0.5*(V_S_S_Sigma_Ge_Ge + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_Ge_In53GaAs = 0.5*(V_S_S_Sigma_Ge_Ge + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_Ge_In52AlAs = 0.5*(V_S_S_Sigma_Ge_Ge + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_Ge_H = -10; passivation_potential = 125; } param_set = cubic; } group VBCB { group param1 { E_S_Ge = 2.0483 + Ge:Bands:BandEdge:Ev; E_Sstar_Ge = -0.8977 + Ge:Bands:BandEdge:Ec; V_S_S_Sigma_Ge_Ge = -0.2312; V_Sstar_Sstar_Sigma_Ge_Ge = 0.1496; V_S_Sstar_Sigma_Ge_Ge = 0; V_Sstar_S_Sigma_Ge_Ge = 0; } param_set = param1; } group sp3d5sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Boykin; param_set_ref = "determines which parameter set is taken by default"; group param_Boykin { rule[$param$_Si_Ge] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Si_Ge; rule[$param$_Ge_Si] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Ge_Si; rule[$param$_Ge_SiGe] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Ge:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Ge_Ge; rule[$param$_SiGe_Ge] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Ge:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Ge_Ge; VBO = 0.0; VBO_ref = "Boykin's Ge parameters already include an offset w.r.t. Si."; E_S_Ge = -1.95617 + VBO; E_Px_Ge = 5.3097 + VBO; E_Py_Ge = 5.3097 + VBO; E_Pz_Ge = 5.3097 + VBO; E_Sstar_Ge = 19.296 + VBO; E_Dxy_Ge = 13.5806 + VBO; E_Dyz_Ge = 13.5806 + VBO; E_Dz2_Ge = 13.5806 + VBO; E_Dxz_Ge = 13.5806 + VBO; E_Dx2~y2_Ge = 13.5806 + VBO; //SO_S_Ge = 0; //SO_P_Ge = 0.20264; //SO_D_Ge = 0; V_S_P_Sigma_Ge_Ge = 2.73135; V_P_D_Sigma_Ge_Ge = -2.00115; V_Sstar_P_Sigma_Ge_Ge = 2.68638; V_S_D_Sigma_Ge_Ge = -2.64779; V_P_D_Pi_Ge_Ge = 2.10953; V_Sstar_D_Sigma_Ge_Ge = -1.12312; V_S_S_Sigma_Ge_Ge = -1.39456; V_Sstar_S_Sigma_Ge_Ge = -2.0183; V_S_Sstar_Sigma_Ge_Ge = -2.0183; V_Sstar_Sstar_Sigma_Ge_Ge = -3.5668; V_P_P_Sigma_Ge_Ge = 4.28921; V_P_P_Pi_Ge_Ge = -1.73707; V_D_D_Sigma_Ge_Ge = -1.32941; V_D_D_Pi_Ge_Ge = 2.56261; V_D_D_Delta_Ge_Ge = -1.9512; V_S_S_Sigma_H_Ge = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_Ge_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ge = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ge = -0; V_Sstar_S_Sigma_Ge_H = -0; V_S_Sstar_Sigma_H_Ge = -0; strain_exponent_V_S_S_Sigma_Ge_Ge = 1.99551; strain_exponent_V_S_P_Sigma_Ge_Ge = 1.29303; strain_exponent_V_Sstar_P_Sigma_Ge_Ge = 5.0000; strain_exponent_V_S_Sstar_Sigma_Ge_Ge = 0.0000; strain_exponent_V_Sstar_S_Sigma_Ge_Ge = 0.0000; strain_exponent_V_Sstar_Sstar_Sigma_Ge_Ge = 2.38823; strain_exponent_V_Sstar_D_Sigma_Ge_Ge = 0.75134; strain_exponent_V_S_D_Sigma_Ge_Ge = 2.79244; strain_exponent_V_P_P_Sigma_Ge_Ge = 1.13641; strain_exponent_V_P_P_Pi_Ge_Ge = 1.74803; strain_exponent_V_P_D_Sigma_Ge_Ge = 2.68784; strain_exponent_V_P_D_Pi_Ge_Ge = 4.36921; strain_exponent_V_D_D_Sigma_Ge_Ge = 5.00000; strain_exponent_V_D_D_Pi_Ge_Ge = 0.69769; strain_exponent_V_D_D_Delta_Ge_Ge = 3.06253; strain_constant_C_S_S_Ge_Ge = 0.0000; strain_constant_C_S_P_Ge_Ge = 2.03278; strain_constant_C_Sstar_P_Ge_Ge = 6.28624; strain_constant_C_Sstar_S_Ge_Ge = 1.86887; strain_constant_C_S_Sstar_Ge_Ge = 1.86887; strain_constant_C_Sstar_D_Ge_Ge = 1.98112; strain_constant_C_Sstar_Sstar_Ge_Ge = 6.28624; strain_constant_C_S_D_Ge_Ge = 0.16396; strain_constant_C_P_D_Ge_Ge = 0.12084; strain_constant_C_P_P_Ge_Ge = 0.42830; strain_constant_C_D_D_Ge_Ge = 3.85908; Energy_shift = 27.77; passivation_potential = 100; param = "[ E_S_Ge E_Px_Ge E_S_Ge E_Px_Ge E_Sstar_Ge E_Sstar_Ge E_Dxy_Ge E_Dx_Ge SO_P_Ge SO_P_Ge V_S_S_Sigma_Ge V_Sstar_Sstar_Sigma_Ge V_Sstar_S_Sigma_Ge V_S_Sstar_Sigma_Ge V_S_P_Sigma_Ge V_S_P_Sigma_Ge V_Sstar_P_Sigma_Ge V_Sstar_P_Sigma_Ge V_S_D_Sigma_Ge V_S_D_Sigma_Ge V_Sstar_D_Sigma_Ge V_Sstar_D_Sigma_Ge V_P_P_Sigma_Ge V_P_P_Pi_Ge V_P_D_Sigma_Ge V_P_D_Sigma_Ge V_P_D_Pi_Ge V_P_D_Pi_Ge V_D_D_Sigma_Ge V_D_D_Pi_Ge V_D_D_Delta_Ge Ge:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Boykin et al., PRB 69, 115201 (2004)"; } new_para_Ge = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Sicong Chen"; VBO = 0; E_shift = -3.677701; E_S_Ge = -1.602168+ E_shift + VBO; E_Px_Ge = 6.881542+ E_shift + VBO; E_Py_Ge = 6.881542+ E_shift + VBO; E_Pz_Ge = 6.881542+ E_shift + VBO; E_Sstar_Ge = 26.241677+ E_shift + VBO; E_Dz2_Ge = 16.456883+ E_shift + VBO; E_Dxz_Ge = 16.456883+ E_shift + VBO; E_Dyz_Ge = 16.456883+ E_shift + VBO; E_Dxy_Ge = 16.456883+ E_shift + VBO; E_Dx2~y2_Ge = 16.456883+ E_shift + VBO; SO_P_Ge = 0.248249 ; SO_D_Ge = 0.000000 ; SO_S_Ge = 0.000000 ; V_S_S_Sigma_Ge_Ge = -1.750389 ; V_Sstar_Sstar_Sigma_Ge_Ge = -4.393241 ; V_S_Sstar_Sigma_Ge_Ge = -1.565310 ; V_S_P_Sigma_Ge_Ge = 2.876169 ; V_Sstar_P_Sigma_Ge_Ge = 2.473368 ; V_S_D_Sigma_Ge_Ge = -1.958577 ; V_Sstar_D_Sigma_Ge_Ge = -0.167108 ; V_P_P_Sigma_Ge_Ge = 3.827767 ; V_P_P_Pi_Ge_Ge = -1.414386 ; V_P_D_Sigma_Ge_Ge = -0.895964 ; V_P_D_Pi_Ge_Ge = 2.127381 ; V_D_D_Sigma_Ge_Ge = -0.993202 ; V_D_D_Pi_Ge_Ge = 2.048861 ; V_D_D_Delta_Ge_Ge = -1.837016 ; V_Sstar_S_Sigma_Ge_Ge = -1.565310 ; V_P_S_Sigma_Ge_Ge = 2.876169 ; V_P_Sstar_Sigma_Ge_Ge = 2.473368 ; V_D_S_Sigma_Ge_Ge = -1.958577 ; V_D_Sstar_Sigma_Ge_Ge = -0.167108 ; V_D_P_Sigma_Ge_Ge = -0.895964 ; V_D_P_Pi_Ge_Ge = 2.127381 ; passivation_potential = 100; V_S_S_Sigma_Ge_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ge = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ge = -0; V_Sstar_S_Sigma_Ge_H = -0; V_S_Sstar_Sigma_H_Ge = -0; param_ref = "2014"; } param = [-3.2967 4.6560 -3.2967 4.6560 19.1725 19.1725 13.0143 13.0143 0.1325 0.1325 -1.5003 -3.6029 -1.9206 -1.9206 2.7986 2.7986 2.8177 2.8177 -2.8028 -2.8028 -0.6209 -0.6209 4.2541 -1.6510 -2.2138 -2.2138 1.9001 1.9001 -1.2172 2.5054 -2.1389 0.56563 1.0 1.0 1.0]; Ev_offset = 0.0; par_BandEdge = cp_4to1(Ge:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); par_BandEdge_111 = cp_4to1(Ge:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(Ge:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(Ge:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(Ge:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Boykin; param_set_ref = "determines which parameter set is taken by default"; group param_Boykin { rule[E_$param$_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:E_$param1$_Si; rule[V_$param$_Si_H] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_H; rule[V_$param$_Si_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_Si; rule[V_$param$_H_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_H_Si; rule[SO_$param$_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:SO_$param1$_Si; rule[strain_$param$_Si_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:strain_$param1$_Si_Si; E_Dx2~y2_Si = 13.7895; rule[$param$_Si_Ge] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Si_Ge; rule[$param$_Ge_Si] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Ge_Si; rule[$param$_Ge_SiGe] = 0.5 * SiGe:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Ge_Ge; rule[$param$_SiGe_Ge] = 0.5 * SiGe:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Ge_Ge; VBO = 0.0; VBO_ref = "Boykin's Ge parameters already include an offset w.r.t. Si."; E_S_Ge = -1.95617 + VBO; E_Px_Ge = 5.3097 + VBO; E_Py_Ge = 5.3097 + VBO; E_Pz_Ge = 5.3097 + VBO; E_Sstar_Ge = 19.296 + VBO; E_Dxy_Ge = 13.5806 + VBO; E_Dyz_Ge = 13.5806 + VBO; E_Dz2_Ge = 13.5806 + VBO; E_Dxz_Ge = 13.5806 + VBO; E_Dx2~y2_Ge = 13.5806 + VBO; SO_S_Ge = 0; SO_P_Ge = 0.20264; SO_D_Ge = 0; V_S_P_Sigma_Ge_Ge = 2.73135; V_P_D_Sigma_Ge_Ge = -2.00115; V_Sstar_P_Sigma_Ge_Ge = 2.68638; V_S_D_Sigma_Ge_Ge = -2.64779; V_P_D_Pi_Ge_Ge = 2.10953; V_Sstar_D_Sigma_Ge_Ge = -1.12312; V_S_S_Sigma_Ge_Ge = -1.39456; V_Sstar_S_Sigma_Ge_Ge = -2.0183; V_S_Sstar_Sigma_Ge_Ge = -2.0183; V_Sstar_Sstar_Sigma_Ge_Ge = -3.5668; V_P_P_Sigma_Ge_Ge = 4.28921; V_P_P_Pi_Ge_Ge = -1.73707; V_D_D_Sigma_Ge_Ge = -1.32941; V_D_D_Pi_Ge_Ge = 2.56261; V_D_D_Delta_Ge_Ge = -1.9512; V_S_S_Sigma_Ge_H = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_H_Ge = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ge = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ge = -0; V_Sstar_S_Sigma_Ge_H = -0; V_S_Sstar_Sigma_H_Ge = -0; strain_exponent_V_S_S_Sigma_Ge_Ge = 1.99551; strain_exponent_V_S_P_Sigma_Ge_Ge = 1.29303; strain_exponent_V_Sstar_P_Sigma_Ge_Ge = 5.0000; strain_exponent_V_S_Sstar_Sigma_Ge_Ge = 0.0000; strain_exponent_V_Sstar_S_Sigma_Ge_Ge = 0.0000; strain_exponent_V_Sstar_Sstar_Sigma_Ge_Ge = 2.38823; strain_exponent_V_Sstar_D_Sigma_Ge_Ge = 0.75134; strain_exponent_V_S_D_Sigma_Ge_Ge = 2.79244; strain_exponent_V_P_P_Sigma_Ge_Ge = 1.13641; strain_exponent_V_P_P_Pi_Ge_Ge = 1.74803; strain_exponent_V_P_D_Sigma_Ge_Ge = 2.68784; strain_exponent_V_P_D_Pi_Ge_Ge = 4.36921; strain_exponent_V_D_D_Sigma_Ge_Ge = 5.00000; strain_exponent_V_D_D_Pi_Ge_Ge = 0.69769; strain_exponent_V_D_D_Delta_Ge_Ge = 3.06253; strain_constant_C_S_S_Ge_Ge = 0.0000; strain_constant_C_S_P_Ge_Ge = 2.03278; strain_constant_C_Sstar_P_Ge_Ge = 6.28624; strain_constant_C_Sstar_S_Ge_Ge = 1.86887; strain_constant_C_S_Sstar_Ge_Ge = 1.86887; strain_constant_C_Sstar_D_Ge_Ge = 1.98112; strain_constant_C_Sstar_Sstar_Ge_Ge = 6.28624; strain_constant_C_S_D_Ge_Ge = 0.16396; strain_constant_C_P_D_Ge_Ge = 0.12084; strain_constant_C_P_P_Ge_Ge = 0.42830; strain_constant_C_D_D_Ge_Ge = 3.85908; Energy_shift = 27.77; passivation_potential = 100; param = "[ E_S_Ge E_Px_Ge E_S_Ge E_Px_Ge E_Sstar_Ge E_Sstar_Ge E_Dxy_Ge E_Dx_Ge SO_P_Ge SO_P_Ge V_S_S_Sigma_Ge V_Sstar_Sstar_Sigma_Ge V_Sstar_S_Sigma_Ge V_S_Sstar_Sigma_Ge V_S_P_Sigma_Ge V_S_P_Sigma_Ge V_Sstar_P_Sigma_Ge V_Sstar_P_Sigma_Ge V_S_D_Sigma_Ge V_S_D_Sigma_Ge V_Sstar_D_Sigma_Ge V_Sstar_D_Sigma_Ge V_P_P_Sigma_Ge V_P_P_Pi_Ge V_P_D_Sigma_Ge V_P_D_Sigma_Ge V_P_D_Pi_Ge V_P_D_Pi_Ge V_D_D_Sigma_Ge V_D_D_Pi_Ge V_D_D_Delta_Ge Ge:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Boykin et al., PRB 69, 115201 (2004)"; } new_para_Ge_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Sicong Chen"; VBO = 0; E_shift = -3.677701; E_S_Ge = -1.602168 + E_shift + VBO; E_Px_Ge = 6.881542 + E_shift + VBO; E_Py_Ge = 6.881542 + E_shift + VBO; E_Pz_Ge = 6.881542 + E_shift + VBO; E_Sstar_Ge = 26.241677 + E_shift + VBO; E_Dz2_Ge = 16.456883 + E_shift + VBO; E_Dxz_Ge = 16.456883 + E_shift + VBO; E_Dyz_Ge = 16.456883 + E_shift + VBO; E_Dxy_Ge = 16.456883 + E_shift + VBO; E_Dx2~y2_Ge = 16.456883 + E_shift + VBO; SO_P_Ge = 0.248249 ; SO_D_Ge = 0.000000 ; SO_S_Ge = 0.000000 ; V_S_S_Sigma_Ge_Ge = -1.750389 ; V_Sstar_Sstar_Sigma_Ge_Ge = -4.393241 ; V_S_Sstar_Sigma_Ge_Ge = -1.565310 ; V_S_P_Sigma_Ge_Ge = 2.876169 ; V_Sstar_P_Sigma_Ge_Ge = 2.473368 ; V_S_D_Sigma_Ge_Ge = -1.958577 ; V_Sstar_D_Sigma_Ge_Ge = -0.167108 ; V_P_P_Sigma_Ge_Ge = 3.827767 ; V_P_P_Pi_Ge_Ge = -1.414386 ; V_P_D_Sigma_Ge_Ge = -0.895964 ; V_P_D_Pi_Ge_Ge = 2.127381 ; V_D_D_Sigma_Ge_Ge = -0.993202 ; V_D_D_Pi_Ge_Ge = 2.048861 ; V_D_D_Delta_Ge_Ge = -1.837016 ; V_Sstar_S_Sigma_Ge_Ge = -1.565310 ; V_P_S_Sigma_Ge_Ge = 2.876169 ; V_P_Sstar_Sigma_Ge_Ge = 2.473368 ; V_D_S_Sigma_Ge_Ge = -1.958577 ; V_D_Sstar_Sigma_Ge_Ge = -0.167108 ; V_D_P_Sigma_Ge_Ge = -0.895964 ; V_D_P_Pi_Ge_Ge = 2.127381 ; passivation_potential = 100; V_S_S_Sigma_Ge_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ge = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ge = -0; V_Sstar_S_Sigma_Ge_H = -0; V_S_Sstar_Sigma_H_Ge = -0; param_ref = "2014"; } param = [-3.2967 4.6560 -3.2967 4.6560 19.1725 19.1725 13.0143 13.0143 0.1325 0.1325 -1.5003 -3.6029 -1.9206 -1.9206 2.7986 2.7986 2.8177 2.8177 -2.8028 -2.8028 -0.6209 -0.6209 4.2541 -1.6510 -2.2138 -2.2138 1.9001 1.9001 -1.2172 2.5054 -2.1389 0.56563 1.0 1.0 1.0]; Ev_offset = 0.0; par_BandEdge = cp_4to1(Ge:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); par_BandEdge_111 = cp_4to1(Ge:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(Ge:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(Ge:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(Ge:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = 13.38; luttinger_gamma2 = 4.24; luttinger_gamma3 = 5.69; Pcv = 100; Ev = 0; Eg = 0.67; SO_Coupling = 0.29; Ch_eff_mass = 1.0; ac = 0; av = 1.5;//1.5;//-1.24;//4.2; b = -3;//-4.2;//-2.9;//4.2; d = 0;//-5.3;//.7; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band_ind = 14.0; group Misc { bandmodel = 6.0; nparam = 18; Ec_ind = 12; Ehh_ind = 10; Elh_ind = 8; Eso_ind = 6; } } } } } group SiO2 { unit_cell = 0.27155; type = "Insulator"; group Lattice { variables = "Phys:Tkel"; a_lattice = Si:Lattice:a_lattice; a_lattice_ref = "?"; epsilon_dc = 3.9; c11 = 0.0; c12 = 0.0; c44 = 0.0; bdp = 0.0; ddp = 0.0; } group Transport { variables = ""; emobility1 = 0.0; emobility2 = 0.0; emobility3 = 0.0; hmobility1 = 0.0; hmobility2 = 0.0; hmobility3 = 0.0; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // defaults Ec = Ec_X; Ec_ref = "definition"; Ev = Si:Bands:BandEdge:Ev - 4.70548; Ev_unit = eV; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; mstar = 0.3; mstar_c_dos = mstar; mstar_v_dos = mstar; // heavy holes Ev_hh = Ev; mt_hh = mstar; ml_hh = mt_hh; // light holes Ev_lh = Ev; mt_lh = mstar; ml_lh = mt_lh; // split-off Ev_so = Ev; mt_so = mstar; ml_so = mt_so; // CB at Gamma-point Ec_Gamma = Ev + 9.0; mt_Gamma = mstar; ml_Gamma = mt_Gamma; // CB at L-point Ec_L = Ev + 9.0; mt_L = mstar; ml_L = mtransv; // CB at X-point Ec_X = Ev + 9.0; mt_X = mstar; ml_X = mt_X; mstar_2d_dos_X_1 = (ml_X*mt_X)^0.5;// degen = 4 mstar_2d_dos_X_2 = (ml_X*mt_X)^0.5;// degen = 2 } group TB { group s { group cubic { V_S_S_Sigma_SiO2_SiO2 = -Phys:hbar*Phys:hbar / (2*SiO2:Lattice:a_lattice*SiO2:Lattice:a_lattice*SiO2:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_SiO2 = -6.0*V_S_S_Sigma_SiO2_SiO2 + SiO2:Bands:BandEdge:Ec; V_S_S_Sigma_Si_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_GaAs_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_InAs_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_InP_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_InSb_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In53GaAs_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_In52AlAs_SiO2 = 0.5*(V_S_S_Sigma_SiO2_SiO2 + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_H_SiO2 = -1.0 * defaults:global_passivation_parameter; passivation_potential = 125; } param_set = cubic; } group sp3d5sstar_SO { param_set = param_unknown; param_set_ref = "determines which parameter set is taken by default"; group param_unknown { VBO = 0.0; E_S_Si = -2.15168 + VBO; E_Px_Si = 4.22925 + VBO; E_Py_Si = 4.22925 + VBO; E_Pz_Si = 4.22925 + VBO; E_Sstar_Si = 19.1165 + VBO; E_Dxy_Si = 13.7895 + VBO; E_Dyz_Si = 13.7895 + VBO; E_Dz2_Si = 13.7895 + VBO; E_Dxz_Si = 13.7895 + VBO; E_Dx2~y2_Si = 13.7895 + VBO; SO_S_Si = 0; SO_P_Si = 0.03978; SO_D_Si = 0; E_S_Ox = -2.15168 + VBO; E_Px_Ox = 4.22925 + VBO; E_Py_Ox = 4.22925 + VBO; E_Pz_Ox = 4.22925 + VBO; E_Sstar_Ox = 19.1165 + VBO; E_Dxy_Ox = 13.7895 + VBO; E_Dyz_Ox = 13.7895 + VBO; E_Dz2_Ox = 13.7895 + VBO; E_Dxz_Ox = 13.7895 + VBO; E_Dx2~y2_Ox = 13.7895 + VBO; SO_S_Ox = 0; SO_P_Ox = 0.03978; SO_D_Ox = 0; V_S_P_Sigma_Si_Ox = 3.02562; V_S_P_Sigma_Ox_Si = 3.02562; V_P_D_Sigma_Si_Ox = -1.35554; V_P_D_Sigma_Ox_Si = -1.35554; V_Sstar_P_Sigma_Si_Ox = 3.15565; V_Sstar_P_Sigma_Ox_Si = 3.15565; V_S_D_Sigma_Si_Ox = -2.28485; V_S_D_Sigma_Ox_Si = -2.28485; V_P_D_Pi_Si_Ox = 2.38479; V_P_D_Pi_Ox_Si = 2.38479; V_Sstar_D_Sigma_Si_Ox = -0.80993; V_Sstar_D_Sigma_Ox_Si = -0.80993; V_S_S_Sigma_Ox_Si = -1.95933; V_Sstar_S_Sigma_Ox_Si = -1.5223; V_S_Sstar_Sigma_Ox_Si = -1.5223; V_Sstar_Sstar_Sigma_Ox_Si = -4.24135; V_P_P_Sigma_Ox_Si = 4.10364; V_P_P_Pi_Ox_Si = -1.51801; V_D_D_Sigma_Ox_Si = -1.68136; V_D_D_Pi_Ox_Si = 2.5888; V_D_D_Delta_Ox_Si = -1.814; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Si = -0; V_S_S_Sigma_H_Ox = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ox = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ox = -0; V_Sstar_S_Sigma_Ox_H = -0; V_S_Sstar_Sigma_H_Ox = -0; V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Ox E_Px_Ox E_Sstar_Si E_Sstar_Ox E_Dxy_Si E_Dx_Ox SO_P_Si SO_P_Ox V_S_S_Sigma_Ox_Si V_Sstar_Sstar_Sigma_Ox_Si V_Sstar_S_Sigma_Ox_Si V_S_Sstar_Sigma_Ox_Si V_S_P_Sigma_Si_Ox V_S_P_Sigma_Ox_Si V_Sstar_P_Sigma_Si_Ox V_Sstar_P_Sigma_Ox_Si V_S_D_Sigma_Si_Ox V_S_D_Sigma_Ox_Si V_Sstar_D_Sigma_Si_Ox V_Sstar_D_Sigma_Ox_Si V_P_P_Sigma_Ox_Si V_P_P_Pi_Ox_Si V_P_D_Sigma_Si_Ox V_P_D_Sigma_Ox_Si V_P_D_Pi_Si_Ox V_P_D_Pi_Ox_Si V_D_D_Sigma_Ox_Si V_D_D_Pi_Ox_Si V_D_D_Delta_Ox_Si SiOx:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "omen3d"; } } } } } group SiP { group Bands { group TB { group sp3d5sstar_SO { param_set = param_unknown; param_set_ref = "determines which parameter set is taken by default"; group param_unknown { VBO = 0.0; E_S_Si = -2.15168 + VBO; E_Px_Si = 4.22925 + VBO; E_Py_Si = 4.22925 + VBO; E_Pz_Si = 4.22925 + VBO; E_Sstar_Si = 19.1165 + VBO; E_Dxy_Si = 13.7895 + VBO; E_Dyz_Si = 13.7895 + VBO; E_Dz2_Si = 13.7895 + VBO; E_Dxz_Si = 13.7895 + VBO; E_Dx2~y2_Si = 13.7895 + VBO; SO_S_Si = 0; SO_P_Si = 0; SO_D_Si = 0; E_S_P = -2.15168 + VBO; E_Px_P = 5.32925 + VBO; E_Py_P = 5.32925 + VBO; E_Pz_P = 5.32925 + VBO; E_Sstar_P = 19.1165 + VBO; E_Dxy_P = 14.1895 + VBO; E_Dyz_P = 14.1895 + VBO; E_Dz2_P = 14.1895 + VBO; E_Dxz_P = 14.1895 + VBO; E_Dx2~y2_P = 14.1895 + VBO; SO_S_P = 0; SO_P_P = 0; SO_D_P = 0; V_S_P_Sigma_Si_P = 3.02562; V_S_P_Sigma_P_Si = 3.02562; V_P_D_Sigma_Si_P = -1.35554; V_P_D_Sigma_P_Si = -1.35554; V_Sstar_P_Sigma_Si_P = 3.15565; V_Sstar_P_Sigma_P_Si = 3.15565; V_S_D_Sigma_Si_P = -2.28485; V_S_D_Sigma_P_Si = -2.28485; V_P_D_Pi_Si_P = 2.38479; V_P_D_Pi_P_Si = 2.38479; V_Sstar_D_Sigma_Si_P = -0.80993; V_Sstar_D_Sigma_P_Si = -0.80993; V_S_S_Sigma_P_Si = -1.95933; V_Sstar_S_Sigma_P_Si = -1.5223; V_S_Sstar_Sigma_P_Si = -1.5223; V_Sstar_Sstar_Sigma_P_Si = -4.24135; V_P_P_Sigma_P_Si = 4.10364; V_P_P_Pi_P_Si = -1.51801; V_D_D_Sigma_P_Si = -1.68136; V_D_D_Pi_P_Si = 2.5888; V_D_D_Delta_P_Si = -1.814; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Si = -0; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_S_Sstar_Sigma_H_P = -0; V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_P E_Px_P E_Sstar_Si E_Sstar_P E_Dxy_Si E_Dx_P SO_P_Si SO_P_P V_S_S_Sigma_P_Si V_Sstar_Sstar_Sigma_P_Si V_Sstar_S_Sigma_P_Si V_S_Sstar_Sigma_P_Si V_S_P_Sigma_Si_P V_S_P_Sigma_P_Si V_Sstar_P_Sigma_Si_P V_Sstar_P_Sigma_P_Si V_S_D_Sigma_Si_P V_S_D_Sigma_P_Si V_Sstar_D_Sigma_Si_P V_Sstar_D_Sigma_P_Si V_P_P_Sigma_P_Si V_P_P_Pi_P_Si V_P_D_Sigma_Si_P V_P_D_Sigma_P_Si V_P_D_Pi_Si_P V_P_D_Pi_P_Si V_D_D_Sigma_P_Si V_D_D_Pi_P_Si V_D_D_Delta_P_Si SiP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "omen3d"; } // params_unknown } // end sp3d5sstar_SO } // end TB } // end Bands } // end SiP group Al_on_Si { unit_cell = 0.27155; type = "Metal"; group Lattice { variables = "Phys:Tkel"; a_lattice = 0.0; a_lattice_ref = "?"; epsilon_dc = 1.0; c11 = 0.0; c12 = 0.0; c44 = 0.0; bdp = 0.0; ddp = 0.0; } group Transport { variables = ""; emobility1 = 0.0; emobility2 = 0.0; emobility3 = 0.0; hmobility1 = 0.0; hmobility2 = 0.0; hmobility3 = 0.0; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // defaults Ec = Ec_X; Ec_ref = "definition"; Ev = Si:Bands:BandEdge:Ev-4.73227; Ev_unit = eV; mstar = 1.0; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; // heavy hole Ev_hh = Ev; mt_hh = mstar; ml_hh = mt_hh; // light hole Ev_lh = Ev; mt_lh = mstar; ml_lh = mt_lh; // split-off Ev_so = Ev; mt_so = mstar; ml_so = mt_so; // CB at Gamma-point Ec_Gamma = Ev+3.0; mt_Gamma = mstar; ml_Gamma = mt_Gamma; // CB at L-point Ec_L = Ev+3.0; mt_L = mstar; ml_L = mt_L; // CB at X-point Ec_X = Ev+3.0; mt_X = mstar; ml_X = mt_X; mstar_2d_dos_X_1 = (mstar_l*mstar_t)^0.5;// degen = 4 mstar_2d_dos_X_2 = (mstar_l*mstar_t)^0.5;// degen = 2 } group TB { } } } group SiGe { alloy = true; Si = x; Ge = 1-x; default_rule = SiGe:x * (Si:$subgroup$$param$) + (1.0 - SiGe:x)*(Ge:$subgroup$$param$); group Lattice{ a_lattice = SiGe:x*Si:Lattice:a_lattice + (1-SiGe:x)*Ge:Lattice:a_lattice; bond_length_SiGe_SiGe = sqrt(3)/4*a_lattice; bond_length_Ge_Ge = Ge:Lattice:bond_length_Ge_Ge; bond_length_Si_Si = Si:Lattice:bond_length_Si_Si; // bond_length_Ge_Si = Ge:Lattice:bond_length_Ge_Ge; //above line works // does not work bond_length_Ge_Si = bond_length_SiGe_SiGe; // does not work bond_length_Ge_Si = sqrt(3)/4*a_lattice; // bond_length_Ge_Si = SiGe:Lattice:bond_length_SiGe_SiGe; bond_length_Ge_Si = (bond_length_Ge_Ge + bond_length_Si_Si)/2.0; bond_length_Si_Ge = (bond_length_Ge_Ge + bond_length_Si_Si)/2.0; strain_alpha_Si_Si = 48.5; strain_alpha_Ge_Ge = 39; strain_alpha_Ge_Si = 43.25; strain_alpha_Si_Ge = 43.25; strain_beta_Ge_Si_Si = 12.9; strain_beta_Ge_Ge_Ge = 12; strain_beta_Ge_Ge_Si = 12.4419;// sqrt(beta_Ge_Ge_Ge*beta_Ge_Si_Si) strain_beta_Ge_Si_Ge = 12.4419;// strain_beta_Ge_Ge_Si strain_beta_Si_Si_Si = 13.8; strain_beta_Si_Ge_Si = 13.3424;// sqrt(beta_Si_Si_Si*beta_Ge_Si_Si) strain_beta_Si_Ge_Ge = 12.9; strain_beta_Si_Si_Ge = 13.3424;// strain_beta_Si_Ge_Si Si_mass = 28.0855 ; Ge_mass = 72.58 ; crystal_structure = "diamond"; element = SiGe; group Random { element = "(Si,Ge)"; } } group Bands { group BandEdge { } group TB { group sp3d5sstar { param_set = param_Boykin; param_set_ref = "determines which parameter set is taken by default"; group param_Boykin { VBO = 0.0; rule[$param$_Si_SiGe] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[$param$_SiGe_Si] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[$param$_Si_Ge] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Si_Ge; rule[$param$_Ge_Si] = SiGe:Bands:TB:sp3d5sstar_SO:param_unknown:$param1$_Ge_Si; rule[$param$_SiGe] = SiGe:x * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Ge; rule[$param$_SiGe_SiGe] = SiGe:x * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Ge_Ge; E_Dx2~y2_SiGe = SiGe:x * 13.7895 + (1-SiGe:x) * 13.5806 +VBO; rule[$param$_H_SiGe] = SiGe:x * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_H_Si + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar:param_Boykin:$param1$_H_Ge; rule[$param$_SiGe_H] = SiGe:x * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_H + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Ge_H; rule[$param$_SiGe_Si] = 0.5 * SiGe:Bands:TB:sp3d5sstar:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar:param_Boykin:$param1$_Si_Si; rule[E_$param$_Si] = Si:Bands:TB:sp3d5sstar:param_Boykin:E_$param1$_Si; rule[V_$param$_Si_H] = Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_H; rule[V_$param$_Si_Si] = Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si; rule[V_$param$_H_Si] = Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_H_Si; rule[strain_$param$_Si_Si] = Si:Bands:TB:sp3d5sstar:param_Boykin:strain_$param1$_Si_Si; E_Dx2~y2_Si = 13.7895 + VBO; rule[E_$param$_Ge] = Ge:Bands:TB:sp3d5sstar:param_Boykin:E_$param1$_Ge; rule[strain_$param$_Ge_Ge] = Ge:Bands:TB:sp3d5sstar:param_Boykin:strain_$param1$_Ge_Ge; rule[V_$param$_Ge_Ge] = Ge:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Ge_Ge; rule[V_$param$_H_Ge] = Ge:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_H_Ge; rule[V_$param$_Ge_H] = Ge:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Ge_H; E_Dx2~y2_Ge = 13.58 +VBO; Energy_shift = 27; } } group sp3d5sstar_SO { group param_Boykin { VBO = 0.0; rule[$param$_SiGe] = SiGe:x * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Si + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Ge; rule[$param$_SiGe_SiGe] = SiGe:x * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Si_Si + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Ge_Ge; E_Dx2~y2_SiGe = SiGe:x * 13.7895 + (1-SiGe:x) * 13.5806 +VBO; rule[$param$_H_SiGe] = SiGe:x * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_H_Si + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_H_Ge; rule[$param$_SiGe_H] = SiGe:x * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Si_H + (1-SiGe:x) * Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Ge_H; rule[$param$_SiGe_Si] = 0.5 * SiGe:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_SiGe_SiGe + 0.5 * Si:Bands:TB:sp3d5sstar_SO:param_Boykin:$param1$_Si_Si; Energy_shift = 27; rule[E_$param$_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:E_$param1$_Si; rule[V_$param$_Si_H] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_H; rule[V_$param$_Si_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_Si; rule[V_$param$_H_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_H_Si; rule[SO_$param$_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:SO_$param1$_Si; rule[strain_$param$_Si_Si] = Si:Bands:TB:sp3d5sstar_SO:param_Boykin:strain_$param1$_Si_Si; E_Dx2~y2_Si = 13.7895 + VBO; rule[E_$param$_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:E_$param1$_Ge; rule[SO_$param$_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:SO_$param1$_Ge; rule[strain_$param$_Ge_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:strain_$param1$_Ge_Ge; rule[V_$param$_Ge_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Ge_Ge; rule[V_$param$_H_Ge] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_H_Ge; rule[V_$param$_Ge_H] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Ge_H; E_Dx2~y2_Ge = 13.58 + VBO; } param_set = param_Boykin; rule[V_$param$] = Ge:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$; param_set_ref = "determines which parameter set is taken by default"; group param_unknown { VBO = 0.0; E_S_Si = -2.15168 + VBO; E_Px_Si = 4.22925 + VBO; E_Py_Si = 4.22925 + VBO; E_Pz_Si = 4.22925 + VBO; E_Sstar_Si = 19.1165 + VBO; E_Dxy_Si = 13.7895 + VBO; E_Dyz_Si = 13.7895 + VBO; E_Dz2_Si = 13.7895 + VBO; E_Dxz_Si = 13.7895 + VBO; E_Dx2~y2_Si = 13.7895 + VBO; SO_S_Si = 0; SO_P_Si = 0.03978; SO_D_Si = 0; E_S_Ge = -1.95617 + VBO; E_Px_Ge = 5.3097 + VBO; E_Py_Ge = 5.3097 + VBO; E_Pz_Ge = 5.3097 + VBO; E_Sstar_Ge = 19.296 + VBO; E_Dxy_Ge = 13.5806 + VBO; E_Dyz_Ge = 13.5806 + VBO; E_Dz2_Ge = 13.5806 + VBO; E_Dxz_Ge = 13.5806 + VBO; E_Dx2~y2_Ge = 13.5806 + VBO; SO_S_Ge = 0; SO_P_Ge = 0.20264; SO_D_Ge = 0; V_S_P_Sigma_Si_Ge = 2.87828; V_S_P_Sigma_Ge_Si = 2.76083; V_P_D_Sigma_Si_Ge = -1.41542; V_P_D_Sigma_Ge_Si = -2.02237; V_Sstar_P_Sigma_Si_Ge = 2.7473; V_Sstar_P_Sigma_Ge_Si = 2.81447; V_S_D_Sigma_Si_Ge = -2.47163; V_S_D_Sigma_Ge_Si = -2.59531; V_P_D_Pi_Si_Ge = 2.02337; V_P_D_Pi_Ge_Si = 2.50404; V_Sstar_D_Sigma_Si_Ge = -1.04535; V_Sstar_D_Sigma_Ge_Si = -1.02959; V_S_S_Sigma_Ge_Si = -1.57404; V_S_S_Sigma_Si_Ge = -1.57404; V_Sstar_S_Sigma_Ge_Si = -1.49905; V_Sstar_S_Sigma_Si_Ge = -1.49909; V_S_Sstar_Sigma_Ge_Si = -1.44009; V_S_Sstar_Sigma_Si_Ge = -1.44005; V_Sstar_Sstar_Sigma_Ge_Si = -3.99975; V_Sstar_Sstar_Sigma_Si_Ge = -3.99975; V_P_P_Sigma_Ge_Si = 4.20137; V_P_P_Sigma_Si_Ge = 4.20137; V_P_P_Pi_Ge_Si = -1.62691; V_P_P_Pi_Si_Ge = -1.62691; V_D_D_Sigma_Ge_Si = -1.31771; V_D_D_Sigma_Si_Ge = -1.31771; V_D_D_Pi_Ge_Si = 2.50106; V_D_D_Pi_Si_Ge = 2.50106; V_D_D_Delta_Ge_Si = -1.77786; V_D_D_Delta_Si_Ge = -1.77786; strain_exponent_V_S_S_Sigma_Ge_Si = 2.155355; strain_exponent_V_S_P_Sigma_Ge_Si = 2.157637; strain_exponent_V_Sstar_P_Sigma_Ge_Si = 1.413615; strain_exponent_V_S_Sstar_Sigma_Ge_Si = 0.154363; strain_exponent_V_Sstar_S_Sigma_Ge_Si = 0.154363; strain_exponent_V_Sstar_Sstar_Sigma_Ge_Si = 0.0; strain_exponent_V_Sstar_D_Sigma_Ge_Si = 2.538574; strain_exponent_V_S_D_Sigma_Ge_Si = 1.831938; strain_exponent_V_P_P_Sigma_Ge_Si = 2.621803; strain_exponent_V_P_P_Pi_Ge_Si = 1.491652; strain_exponent_V_P_D_Sigma_Ge_Si = 1.787961; strain_exponent_V_P_D_Pi_Ge_Si = 2.257439; strain_exponent_V_D_D_Sigma_Ge_Si = 1.814857; strain_exponent_V_D_D_Pi_Ge_Si = 1.973166; strain_exponent_V_D_D_Delta_Ge_Si = 1.805441; // end scaling exponents for two center integrals strain_constant_C_S_S_Ge_Si = 3.09934; strain_constant_C_S_P_Ge_Si = 2.25252; strain_constant_C_Sstar_P_Ge_Si = 2.39048; strain_constant_C_Sstar_S_Ge_Si = 1.69301; strain_constant_C_S_Sstar_Ge_Si = 1.69301; strain_constant_C_Sstar_D_Ge_Si = 1.77635; strain_constant_C_Sstar_Sstar_Ge_Si = 2.09695; strain_constant_C_S_D_Ge_Si = 1.26252; strain_constant_C_P_D_Ge_Si = 1.26053; strain_constant_C_P_P_Ge_Si = 2.89710; strain_constant_C_D_D_Ge_Si = 3.55811; // add for SiGe strain_exponent_V_S_S_Sigma_Si_Ge = 2.155355; strain_exponent_V_S_P_Sigma_Si_Ge = 2.157637; strain_exponent_V_Sstar_P_Sigma_Si_Ge = 1.413615; strain_exponent_V_S_Sstar_Sigma_Si_Ge = 0.154363; strain_exponent_V_Sstar_S_Sigma_Si_Ge = 0.154363; strain_exponent_V_Sstar_Sstar_Sigma_Si_Ge = 0.0; strain_exponent_V_Sstar_D_Sigma_Si_Ge = 2.538574; strain_exponent_V_S_D_Sigma_Si_Ge = 1.831938; strain_exponent_V_P_P_Sigma_Si_Ge = 2.621803; strain_exponent_V_P_P_Pi_Si_Ge = 1.491652; strain_exponent_V_P_D_Sigma_Si_Ge = 1.787961; strain_exponent_V_P_D_Pi_Si_Ge = 2.257439; strain_exponent_V_D_D_Sigma_Si_Ge = 1.814857; strain_exponent_V_D_D_Pi_Si_Ge = 1.973166; strain_exponent_V_D_D_Delta_Si_Ge = 1.805441; // end scaling exponents for two center integrals strain_constant_C_S_S_Si_Ge = 3.09934; strain_constant_C_S_P_Si_Ge = 2.21094; strain_constant_C_Sstar_P_Si_Ge = 2.58548; strain_constant_C_Sstar_S_Si_Ge = 3.16404; strain_constant_C_S_Sstar_Si_Ge = 3.16404; strain_constant_C_Sstar_D_Si_Ge = 1.82653; strain_constant_C_Sstar_Sstar_Si_Ge = 2.09695; strain_constant_C_S_D_Si_Ge = 1.88788; strain_constant_C_P_D_Si_Ge = 3.51673; strain_constant_C_P_P_Si_Ge = 2.89710; strain_constant_C_D_D_Si_Ge = 3.55811; Energy_shift = 27; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Si = -0; V_S_S_Sigma_Ge_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ge = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ge = -0; V_Sstar_S_Sigma_Ge_H = -0; V_S_Sstar_Sigma_H_Ge = -0; V_Sstar_S_Sigma_Si_H = -0; V_S_Sstar_Sigma_H_Si = -0; passivation_potential = 100; param = "[ E_S_Si E_Px_Si E_S_Ge E_Px_Ge E_Sstar_Si E_Sstar_Ge E_Dxy_Si E_Dx_Ge SO_P_Si SO_P_Ge V_S_S_Sigma_Ge_Si V_Sstar_Sstar_Sigma_Ge_Si V_Sstar_S_Sigma_Ge_Si V_S_Sstar_Sigma_Ge_Si V_S_P_Sigma_Si_Ge V_S_P_Sigma_Ge_Si V_Sstar_P_Sigma_Si_Ge V_Sstar_P_Sigma_Ge_Si V_S_D_Sigma_Si_Ge V_S_D_Sigma_Ge_Si V_Sstar_D_Sigma_Si_Ge V_Sstar_D_Sigma_Ge_Si V_P_P_Sigma_Ge_Si V_P_P_Pi_Ge_Si V_P_D_Sigma_Si_Ge V_P_D_Sigma_Ge_Si V_P_D_Pi_Si_Ge V_P_D_Pi_Ge_Si V_D_D_Sigma_Ge_Si V_D_D_Pi_Ge_Si V_D_D_Delta_Ge_Si SiGe:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "omen3d"; } } // end sp3d5sstar_SO group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = SiGe:x * Si:Bands:TB:Bands_kp8:luttinger_gamma1 + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:luttinger_gamma1; luttinger_gamma2 = SiGe:x * Si:Bands:TB:Bands_kp8:luttinger_gamma2 + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:luttinger_gamma2; luttinger_gamma3 = SiGe:x * Si:Bands:TB:Bands_kp8:luttinger_gamma3 + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:luttinger_gamma3; Pcv = SiGe:x * Si:Bands:TB:Bands_kp8:Pcv + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:Pcv; Ev = SiGe:x * Si:Bands:TB:Bands_kp8:Ev + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:Ev; Eg = SiGe:x * Si:Bands:TB:Bands_kp8:Eg + (1 - SiGe:x) * Ge:Bands:TB:Bands_kp8:Eg - 0.4*(SiGe:x)*(1 - SiGe:x) + Ev;// bowing parameters for SiGe 0.4? SO_Coupling = SiGe:x * Si:Bands:TB:Bands_kp8:SO_Coupling + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:SO_Coupling; Ch_eff_mass = SiGe:x * Si:Bands:TB:Bands_kp8:Ch_eff_mass + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:Ch_eff_mass; ac = SiGe:x * Si:Bands:TB:Bands_kp8:ac + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:ac; av = SiGe:x * Si:Bands:TB:Bands_kp8:av + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:av; b = SiGe:x * Si:Bands:TB:Bands_kp8:b + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:b; d = SiGe:x * Si:Bands:TB:Bands_kp8:d + (1-SiGe:x) * Ge:Bands:TB:Bands_kp8:d; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band_ind = 14.0; group Misc { bandmodel = 6.0; nparam = 18; Ec_ind = 12; Ehh_ind = 10; Elh_ind = 8; Eso_ind = 6; } } } // end TB } // end Bands } // end SiGe // dummy material to cut holes into structure group Air { group Lattice { a_lattice = 1.0; cation = "A"; anion = "B"; element = "A"; //crystal_structure = "zincblende"; strain_alpha = 0.0; strain_beta = 0.0; strain_sigma = 0.0; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; } group Bands { } } group Carbon { group Lattice { a_lattice = 0.142; c_lattice = 1.42;// for graphene: distance between graphene layers // Hesam: BLG Parameters a_lattice_BLG = 0.142; c_lattice_BLG = 0.335; epsilon_dc = 1.0; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; mstar_c_dos = 0.19; mstar_v_dos = 0.19; // extremal CB and VB VBO = 0.0; Ev = 0.0 + VBO; Ec = 0.0 + VBO; Ec_ref = "definition"; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; electron_affinity = 4.248; //SungGeun Kim, "Two dimensional from G. Fiori "Nanodevices in Flatland", IEDM, 2011 //mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); //mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); // split-off band //Ev_so = -0.04; //ml_so = 0.24; //mt_so = 0.24; // CB at Gamma-point //Eg_Gamma = 3.42; //Ec_Gamma = Eg_Gamma; //ml_Gamma = 1.0; //mt_Gamma = 1.0; //a_def_Gamma = 1.98; // CB at L-point //Eg_L = 2.04; //Ec_L = Eg_L; //ml_L = 1.0; //mt_L = 1.0; //a_def_L = 0.0; // CB at X-point //Eg_X = 1.17-4.73E-4*Phys:Tkel*Phys:Tkel/(636+Phys:Tkel); //Ec_X = Eg_X; //ml_X = 0.98; //mt_X = 0.19; //a_def_X = 4.18; //m_2d_dos_L_1 = (ml_X*mt_X)^0.5;// degen = 4 //m_2d_dos_L_2 = mt_X;// degen = 2 } group TB { group Pz { param_set = param_default; param_set_ref = "determines which parameter set is taken by default"; group param_default { //E_S_C = 5.0; //E_Px_C = 5.0; //E_Py_C = 5.0; E_Pz_C = 0.000001; //SO_S_C = 0; //SO_P_C = 0.0; //V_S_S_Sigma_C_C = 0.0; //V_S_P_Sigma_C_C = 0.0; V_P_P_Sigma_C_C = 0.0; V_P_P_Pi_C_C = -3.0; V_S_S_Sigma_C_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_C = defaults:global_passivation_parameter * sqrt(3); } group param_corrected { // these parameters are taken from a paper draft of //Boykin, Luisier, Klimeck, Jiang, Kharche, Zhou, and Nayak E_Pz_C = 0.12742; V_P_P_Sigma_C_C = 0.0; V_P_P_Pi_C_C = -2.7; V_S_S_Sigma_C_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_C = defaults:global_passivation_parameter * sqrt(3); } // Hesam: Bilayer-Graphen parameters group param_BLG { // param_set = param_default; // param_set_ref = "determines which parameter set is taken by default"; // group param_default { V = 0.0; E_Pz_C1 = +V; E_Pz_C2 = -V; V_P_P_Sigma_C1_C1 = 0.0; V_P_P_Sigma_C2_C2 = 0.0; V_P_P_Sigma_C1_C2 = -0.3; V_P_P_Sigma_C2_C1 = -0.3; V_P_P_Pi_C1_C1 = -2.74; V_P_P_Pi_C2_C2 = -2.74; V_P_P_Pi_C1_C2 = -0.3; V_P_P_Pi_C2_C1 = -0.3; V_S_S_Sigma_C_H = 0;//-1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_C = 0;// defaults:global_passivation_parameter * sqrt(3); // } } /* group param_default { V = 0.0; E_S_C1 = +V; E_S_C2 = -V; V_S_S_Sigma_C1_C1 = -2.7; V_S_S_Sigma_C2_C2 = -2.7; V_S_S_Sigma_C1_C2 = +0.3; V_S_S_Sigma_C2_C1 = +0.3; V_S_S_Sigma_C_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_C = 0;// defaults:global_passivation_parameter * sqrt(3); } */ } group PD { param_set = param_Boykin; param_set_ref = "determines which parameter set is taken by default"; group param_Boykin { E_Pz_C = 1.2057; E_Dyz_C = 24.1657; E_Dxz_C = 24.1657; //SO_S_C = 0; //SO_P_C = 0.0; //V_S_S_Sigma_C_C = 0.0; //V_S_P_Sigma_C_C = 0.0; V_P_P_Sigma_C_C = 0.0; V_P_P_Pi_C_C = -3.26; V_P_D_Sigma_C_C = 0.0; V_P_D_Pi_C_C = 2.4; V_D_D_Sigma_C_C = 0.0; V_D_D_Pi_C_C = 3.6; V_D_D_Delta_C_C = -7.4; E_Pz_H = 13.0402; E_Dyz_H = 20.902; E_Dxz_H = 20.902; V_P_P_Sigma_C_H = 0.0; V_P_P_Pi_C_H = -0.61754; V_P_D_Sigma_H_C = 0.0; V_P_D_Sigma_C_H = 0.0; V_P_D_Pi_H_C = 3.4117; V_P_D_Pi_C_H = 3.4117; V_D_D_Sigma_C_H = 0.0; V_D_D_Pi_C_H = 10.4466; V_D_D_Delta_C_H = -13.9634; //Yu He: following lines are for our passivation model V_S_P_Sigma_H_C = 15.75; V_S_D_Sigma_H_C = 16.86; } group param_OMEN { // These parameters are taken from OMEN by SungGeun Kim E_Pz_C = 1.0783; E_Dyz_C = 24.0383; E_Dxz_C = 24.0383; //SO_S_C = 0; //SO_P_C = 0.0; //V_S_S_Sigma_C_C = 0.0; //V_S_P_Sigma_C_C = 0.0; V_P_P_Sigma_C_C = 0.0; V_P_P_Pi_C_C = -3.26; V_P_D_Sigma_C_C = 0.0; V_P_D_Pi_C_C = 2.4; V_D_D_Sigma_C_C = 0.0; V_D_D_Pi_C_C = 3.6; V_D_D_Delta_C_C = -7.4; E_Pz_H = 13.0402; E_Dyz_H = 20.902; E_Dxz_H = 20.902; V_P_P_Sigma_C_H = 0.0; V_P_P_Pi_C_H = -0.61754; V_P_D_Sigma_H_C = 0.0; V_P_D_Sigma_C_H = 0.0; V_P_D_Pi_H_C = 3.4117; V_P_D_Pi_C_H = 3.4117; V_D_D_Sigma_C_H = 0.0; V_D_D_Pi_C_H = 10.4466; V_D_D_Delta_C_H = -13.9634; } } } } } ////////////////////////// // User Defined Crystal // ////////////////////////// group MyCrystal { group Lattice { } } //////////// // METALS // //////////// group W { atomic_number = 74; name = "Tungsten"; group Lattice { element = W; crystal_structure = "bcc"; a_lattice = 0.31585; a_lattice_unit = nm; coordination_sphere_radius = 0.33; } group Bands{ group TB{ group sp3d5f7sstar_SO { param_set = param_Yaohua; group param_Yaohua{ VBO = 0; E_S_W = 3.8968 + VBO; E_Py_W = 19.3785 + VBO; E_Px_W = 19.3785 + VBO; E_Pz_W = 19.3785 + VBO; E_Dxy_W = 0.6640 + VBO; E_Dyz_W = 0.6640 + VBO; E_Dxz_W = 0.6640 + VBO; E_Dz2_W = 0.6640 + VBO; E_Dx2~y2_W = 0.6640 + VBO; E_Sstar_W = 98.7913 + VBO; E_Fx[x2~3y2]_W = 40 + VBO; E_Fy[3x2~y2]_W = 40 + VBO; E_Fxyz_W = 40 + VBO; E_Fyz2_W = 40 + VBO; E_Fz3_W = 40 + VBO; E_Fxz2_W = 40 + VBO; E_Fz[x2~y2]_W = 40 + VBO; SO_S_W = 0; SO_P_W = 0; SO_D_W = 0; SO_F_W = 0; V_S_S_Sigma_W_W_2NN = -0.5542; V_S_P_Sigma_W_W_2NN = 0.5371; V_S_D_Sigma_W_W_2NN = -0.6807; V_P_P_Sigma_W_W_2NN = 0.6176; V_P_P_Pi_W_W_2NN = 0.0011; V_P_D_Sigma_W_W_2NN = -1.4206; V_P_D_Pi_W_W_2NN = 0.3700; V_D_D_Sigma_W_W_2NN = -0.9086; V_D_D_Pi_W_W_2NN = 0.2465; V_D_D_Delta_W_W_2NN = 0.0445; V_S_Sstar_Sigma_W_W_2NN = -0.8004; V_S_F_Sigma_W_W_2NN = 0; V_Sstar_P_Sigma_W_W_2NN = 0.1595; V_P_F_Sigma_W_W_2NN = 0; V_P_F_Pi_W_W_2NN = 0; V_Sstar_S_Sigma_W_W_2NN = -0.8004; V_Sstar_Sstar_Sigma_W_W_2NN = -0.1033; V_Sstar_D_Sigma_W_W_2NN = -0.0197; V_Sstar_F_Sigma_W_W_2NN = 0; V_D_F_Sigma_W_W_2NN = 0; V_D_F_Pi_W_W_2NN = 0; V_D_F_Delta_W_W_2NN = 0; V_F_F_Sigma_W_W_2NN = 0; V_F_F_Pi_W_W_2NN = 0; V_F_F_Delta_W_W_2NN = 0; V_F_F_Phi_W_W_2NN = 0; V_S_S_Sigma_W_W = -1.1330; V_S_P_Sigma_W_W = 2.4401; V_S_D_Sigma_W_W = -1.2382; V_P_P_Sigma_W_W = 5.1055; V_P_P_Pi_W_W = -1.2212; V_P_D_Sigma_W_W = -2.1596; V_P_D_Pi_W_W = 0.4190; V_D_D_Sigma_W_W = -1.5407; V_D_D_Pi_W_W = 0.7959; V_D_D_Delta_W_W = -0.1065; V_S_Sstar_Sigma_W_W = -0.6788; V_S_F_Sigma_W_W = 0; V_Sstar_P_Sigma_W_W = 0.9451; V_P_F_Sigma_W_W = 0; V_P_F_Pi_W_W = 0; V_Sstar_S_Sigma_W_W = -0.6788; V_Sstar_Sstar_Sigma_W_W = 0.1082; V_Sstar_D_Sigma_W_W = 0.0856; V_Sstar_F_Sigma_W_W = 0; V_D_F_Sigma_W_W = 0; V_D_F_Pi_W_W = 0; V_D_F_Delta_W_W = 0; V_F_F_Sigma_W_W = 0; V_F_F_Pi_W_W = 0; V_F_F_Delta_W_W = 0; V_F_F_Phi_W_W = 0; } } } } } group Cu { atomic_number = 29; name = "Copper"; group Lattice { element = Cu; crystal_structure = "fcc"; a_lattice = 0.361; a_lattice_unit = nm; } group Bands { group TB { group sp3d5 { param_set = NRL_2NN_Orthogonal; param_set_ref = "Handbook of bandstructure of elemental solids by D.A. Papaconstantopoulos, Plenum"; group NRL_2NN_Orthogonal { E_S_Cu = 10.8119; E_Px_Cu = 18.4154; E_Py_Cu = 18.4154; E_Pz_Cu = 18.4154; E_Dxy_Cu = 5.0586; E_Dyz_Cu = 5.0586; E_Dxz_Cu = 5.0586; E_Dz2_Cu = 5.0586; E_Dx2~y2_Cu = 5.0586; V_S_S_Sigma_Cu_Cu = -1.0229; V_S_P_Sigma_Cu_Cu = 1.5743; V_S_D_Sigma_Cu_Cu = -0.4227; V_P_P_Sigma_Cu_Cu = 2.6761; V_P_P_Pi_Cu_Cu = 0.2640; V_P_D_Sigma_Cu_Cu = -0.4475; V_P_D_Pi_Cu_Cu = 0.2385; V_D_D_Sigma_Cu_Cu = -0.3491; V_D_D_Pi_Cu_Cu = 0.2449; V_D_D_Delta_Cu_Cu = -0.0555; V_S_S_Sigma_Cu_Cu_2NN = -0.00092/0.073498618; V_S_P_Sigma_Cu_Cu_2NN = 0.01221/0.073498618; V_S_D_Sigma_Cu_Cu_2NN = -0.00852/0.073498618; V_P_P_Sigma_Cu_Cu_2NN = 0.05389/0.073498618; V_P_P_Pi_Cu_Cu_2NN = 0.00846/0.073498618; V_P_D_Sigma_Cu_Cu_2NN = -0.00536/0.073498618; V_P_D_Pi_Cu_Cu_2NN = 0.00321/0.073498618; V_D_D_Sigma_Cu_Cu_2NN = -0.00451/0.073498618; V_D_D_Pi_Cu_Cu_2NN = 0.00241/0.073498618; V_D_D_Delta_Cu_Cu_2NN = -0.00029/0.073498618; } param_set = Hegde_1NN_Vanilla_TB; param_set_ref = "Unpublished, optimized to GGA band structure using ATK"; group Hegde_1NN_Vanilla_TB { E_S_Cu = -0.48208908591445604; E_Px_Cu = 5.013051364313467 ; E_Py_Cu = 5.013051364313467; E_Pz_Cu = 5.013051364313467; E_Dxy_Cu = -5.681704506605848; E_Dyz_Cu = -5.681704506605848; E_Dxz_Cu = -5.681704506605848; E_Dz2_Cu = -5.681704506605848; E_Dx2~y2_Cu = -5.681704506605848; V_S_S_Sigma_Cu_Cu = -0.9934727787541398; V_S_P_Sigma_Cu_Cu = 1.3256952271081461; V_S_D_Sigma_Cu_Cu = -0.5119070696173961; V_P_P_Sigma_Cu_Cu = 1.6174101179069285; V_P_P_Pi_Cu_Cu = -0.665144839180205; V_P_D_Sigma_Cu_Cu = -0.4971663057422271; V_P_D_Pi_Cu_Cu = 0.25062924776161405; V_D_D_Sigma_Cu_Cu = -0.3510179290175807; V_D_D_Pi_Cu_Cu = 0.2422587776341316; V_D_D_Delta_Cu_Cu = -0.059913737208910994; } } group sp3d5_intra_atomic { param_set = NRL_2NN_Orthogonal; param_set_ref = "Handbook of bandstructure of elemental solids by D.A. Papaconstantopoulos, Plenum"; group NRL_2NN_Orthogonal { E_S_Cu = 10.8119; E_Px_Cu = 18.4154; E_Py_Cu = 18.4154; E_Pz_Cu = 18.4154; E_Dxy_Cu = 5.0586; E_Dyz_Cu = 5.0586; E_Dxz_Cu = 5.0586; E_Dz2_Cu = 5.0586; E_Dx2~y2_Cu = 5.0586; V_S_S_Sigma_Cu_Cu = -1.0229; V_S_P_Sigma_Cu_Cu = 1.5743; V_S_D_Sigma_Cu_Cu = -0.4227; V_P_P_Sigma_Cu_Cu = 2.6761; V_P_P_Pi_Cu_Cu = 0.2640; V_P_D_Sigma_Cu_Cu = -0.4475; V_P_D_Pi_Cu_Cu = 0.2385; V_D_D_Sigma_Cu_Cu = -0.3491; V_D_D_Pi_Cu_Cu = 0.2449; V_D_D_Delta_Cu_Cu = -0.0555; V_S_S_Sigma_Cu_Cu_2NN = -0.00092/0.073498618; V_S_P_Sigma_Cu_Cu_2NN = 0.01221/0.073498618; V_S_D_Sigma_Cu_Cu_2NN = -0.00852/0.073498618; V_P_P_Sigma_Cu_Cu_2NN = 0.05389/0.073498618; V_P_P_Pi_Cu_Cu_2NN = 0.00846/0.073498618; V_P_D_Sigma_Cu_Cu_2NN = -0.00536/0.073498618; V_P_D_Pi_Cu_Cu_2NN = 0.00321/0.073498618; V_D_D_Sigma_Cu_Cu_2NN = -0.00451/0.073498618; V_D_D_Pi_Cu_Cu_2NN = 0.00241/0.073498618; V_D_D_Delta_Cu_Cu_2NN = -0.00029/0.073498618; } param_set = Hegde_1NN_Vanilla_TB; param_set_ref = "Unpublished, optimized to GGA band structure using ATK"; group Hegde_1NN_Vanilla_TB { E_S_Cu = -0.48208908591445604; E_Px_Cu = 5.013051364313467 ; E_Py_Cu = 5.013051364313467; E_Pz_Cu = 5.013051364313467; E_Dxy_Cu = -5.681704506605848; E_Dyz_Cu = -5.681704506605848; E_Dxz_Cu = -5.681704506605848; E_Dz2_Cu = -5.681704506605848; E_Dx2~y2_Cu = -5.681704506605848; V_S_S_Sigma_Cu_Cu = -0.9934727787541398; V_S_P_Sigma_Cu_Cu = 1.3256952271081461; V_S_D_Sigma_Cu_Cu = -0.5119070696173961; V_P_P_Sigma_Cu_Cu = 1.6174101179069285; V_P_P_Pi_Cu_Cu = -0.665144839180205; V_P_D_Sigma_Cu_Cu = -0.4971663057422271; V_P_D_Pi_Cu_Cu = 0.25062924776161405; V_D_D_Sigma_Cu_Cu = -0.3510179290175807; V_D_D_Pi_Cu_Cu = 0.2422587776341316; V_D_D_Delta_Cu_Cu = -0.059913737208910994; I_S_S_Sigma_Cu_Cu = 0; I_S_P_Sigma_Cu_Cu = 0; I_S_D_Sigma_Cu_Cu = 0; I_P_P_Sigma_Cu_Cu = 0; I_P_P_Pi_Cu_Cu = 0; I_P_D_Sigma_Cu_Cu = 0; I_P_D_Pi_Cu_Cu = 0; I_D_D_Sigma_Cu_Cu = 0; I_D_D_Pi_Cu_Cu = 0; I_D_D_Delta_Cu_Cu = 0; q_S_S_Sigma_Cu_Cu = 0; q_S_P_Sigma_Cu_Cu = 0; q_S_D_Sigma_Cu_Cu = 0; q_P_P_Sigma_Cu_Cu = 0; q_P_P_Pi_Cu_Cu = 0; q_P_D_Sigma_Cu_Cu = 0; q_P_D_Pi_Cu_Cu = 0; q_D_D_Sigma_Cu_Cu = 0; q_D_D_Pi_Cu_Cu = 0; q_D_D_Delta_Cu_Cu = 0; p_S_S_Sigma_Cu_Cu = 0; p_S_P_Sigma_Cu_Cu = 0; p_S_D_Sigma_Cu_Cu = 0; p_P_P_Sigma_Cu_Cu = 0; p_P_P_Pi_Cu_Cu = 0; p_P_D_Sigma_Cu_Cu = 0; p_P_D_Pi_Cu_Cu = 0; p_D_D_Sigma_Cu_Cu = 0; p_D_D_Pi_Cu_Cu = 0; p_D_D_Delta_Cu_Cu = 0; Ro_intra_Cu_Cu = 0.255265548008; Ro_inter_Cu_Cu = 0.255265548008; } param_set = Hegde_1NN_IntraAtomic_TB_test; param_set_ref = "Unpublished, optimized to GGA band structure using ATK"; group Hegde_1NN_IntraAtomic_TB_test { E_S_Cu = -4.332568; E_Px_Cu = 0.845861; E_Py_Cu = 0.845861; E_Pz_Cu = 0.845861; E_Dxy_Cu = -3.316406; E_Dyz_Cu = -3.316406; E_Dxz_Cu = -3.316406; E_Dz2_Cu = -3.316406; E_Dx2~y2_Cu = -3.316406; V_S_S_Sigma_Cu_Cu = -0.999203; V_S_P_Sigma_Cu_Cu = 1.406047; V_S_D_Sigma_Cu_Cu = -0.517134; V_P_P_Sigma_Cu_Cu = 1.954438; V_P_P_Pi_Cu_Cu = -0.578877; V_P_D_Sigma_Cu_Cu = -0.526425; V_P_D_Pi_Cu_Cu = 0.253716; V_D_D_Sigma_Cu_Cu = -0.364203; V_D_D_Pi_Cu_Cu = 0.246485; V_D_D_Delta_Cu_Cu = -0.059851; I_S_S_Sigma_Cu_Cu = 0.322247; I_S_P_Sigma_Cu_Cu = -13.460130; I_S_D_Sigma_Cu_Cu = 0.001263; I_P_P_Sigma_Cu_Cu = 1.560539; I_P_P_Pi_Cu_Cu = -0.122835; I_P_D_Sigma_Cu_Cu = -10.269446; I_P_D_Pi_Cu_Cu = -3.843491; I_D_D_Sigma_Cu_Cu = -0.234873; I_D_D_Pi_Cu_Cu = -0.249862; I_D_D_Delta_Cu_Cu = -0.119907; q_S_S_Sigma_Cu_Cu = 2.360320; q_S_P_Sigma_Cu_Cu = 2.082778; q_S_D_Sigma_Cu_Cu = 3.069605; q_P_P_Sigma_Cu_Cu = 2.440919; q_P_P_Pi_Cu_Cu = 2.672126; q_P_D_Sigma_Cu_Cu = 4.303841; q_P_D_Pi_Cu_Cu = 5.110679; q_D_D_Sigma_Cu_Cu = 4.835581; q_D_D_Pi_Cu_Cu = 4.752833; q_D_D_Delta_Cu_Cu = 4.295016; p_S_S_Sigma_Cu_Cu = 2.658077; p_S_P_Sigma_Cu_Cu = 75.245931; p_S_D_Sigma_Cu_Cu = 31.155597; p_P_P_Sigma_Cu_Cu = 3.661295; p_P_P_Pi_Cu_Cu = 0.232183; p_P_D_Sigma_Cu_Cu = 28.008979; p_P_D_Pi_Cu_Cu = 4.124497; p_D_D_Sigma_Cu_Cu = 0.266744; p_D_D_Pi_Cu_Cu = 1.459778; p_D_D_Delta_Cu_Cu = 0.018958; Ro_inter_Cu_Cu = 0.255266; Ro_intra_Cu_Cu = 0.255266; } param_set = Hegde_2NN_IntraAtomic_TB_test; param_set_ref = "Unpublished, optimized to GGA band structure using ATK"; group Hegde_2NN_IntraAtomic_TB_test { E_S_Cu = -4.633550; E_Px_Cu = 0.657550; E_Py_Cu = 0.657550; E_Pz_Cu = 0.657550; E_Dxy_Cu = -5.032784; E_Dyz_Cu = -5.032784; E_Dxz_Cu = -5.032784; E_Dz2_Cu = -5.032784; E_Dx2~y2_Cu = -5.032784; V_S_S_Sigma_Cu_Cu = -1.153823; V_S_P_Sigma_Cu_Cu = 1.399556; V_S_D_Sigma_Cu_Cu = -0.572893; V_P_P_Sigma_Cu_Cu = 1.440091; V_P_P_Pi_Cu_Cu = -0.509781; V_P_D_Sigma_Cu_Cu = -0.578080; V_P_D_Pi_Cu_Cu = 0.194195; V_D_D_Sigma_Cu_Cu = -0.373192; V_D_D_Pi_Cu_Cu = 0.233606; V_D_D_Delta_Cu_Cu = -0.039046; I_S_S_Sigma_Cu_Cu = 0.511620; I_S_P_Sigma_Cu_Cu = 0.460221; I_S_D_Sigma_Cu_Cu = 0.232879; I_P_P_Sigma_Cu_Cu = 1.025993; I_P_P_Pi_Cu_Cu = -0.177332; I_P_D_Sigma_Cu_Cu = 0.123964; I_P_D_Pi_Cu_Cu = 0.499743; I_D_D_Sigma_Cu_Cu = -0.363267; I_D_D_Pi_Cu_Cu = -0.139606; I_D_D_Delta_Cu_Cu = 0.303500; q_S_S_Sigma_Cu_Cu = 10.740996; q_S_P_Sigma_Cu_Cu = 7.069563; q_S_D_Sigma_Cu_Cu = 5.163670; q_P_P_Sigma_Cu_Cu = 2.454064; q_P_P_Pi_Cu_Cu = 2.290690; q_P_D_Sigma_Cu_Cu = 2.539637; q_P_D_Pi_Cu_Cu = 3.332161; q_D_D_Sigma_Cu_Cu = 4.150948; q_D_D_Pi_Cu_Cu = 5.062634; q_D_D_Delta_Cu_Cu = 4.463381; p_S_S_Sigma_Cu_Cu = 99.994177; p_S_P_Sigma_Cu_Cu = 3.614912; p_S_D_Sigma_Cu_Cu = 13.391536; p_P_P_Sigma_Cu_Cu = 1.110565; p_P_P_Pi_Cu_Cu = 0.000108; p_P_D_Sigma_Cu_Cu = 93.940319; p_P_D_Pi_Cu_Cu = 2.505141; p_D_D_Sigma_Cu_Cu = 1.522711; p_D_D_Pi_Cu_Cu = 0.000012; p_D_D_Delta_Cu_Cu = 7.002543; Ro_inter_Cu_Cu = 0.255266; Ro_intra_Cu_Cu = 0.255266; } param_set = Hegde_2NN_IntraAtomic_TB_arxiv; param_set_ref = "Unpublished, optimized to GGA band structure using ATK"; group Hegde_2NN_IntraAtomic_TB_arxiv { E_S_Cu = -4.5236; E_Px_Cu = 0.1689; E_Py_Cu = 0.1689; E_Pz_Cu = 0.1689; E_Dxy_Cu = -4.700700; E_Dyz_Cu = -4.700700; E_Dxz_Cu = -4.700700; E_Dz2_Cu = -4.700700; E_Dx2~y2_Cu = -4.700700; V_S_S_Sigma_Cu_Cu = -0.9588 ; V_S_P_Sigma_Cu_Cu = 1.4063 ; V_S_D_Sigma_Cu_Cu = -0.1841 ; V_P_P_Sigma_Cu_Cu = 1.4025 ; V_P_P_Pi_Cu_Cu = -0.5730; V_P_D_Sigma_Cu_Cu = -0.4607; V_P_D_Pi_Cu_Cu = 0.3373; V_D_D_Sigma_Cu_Cu = -0.3709; V_D_D_Pi_Cu_Cu = 0.2760; V_D_D_Delta_Cu_Cu = -0.0735; I_S_S_Sigma_Cu_Cu = 0.4329; I_S_P_Sigma_Cu_Cu = 0.4457; I_S_D_Sigma_Cu_Cu = 0.2323; I_P_P_Sigma_Cu_Cu = 1.0657; I_P_P_Pi_Cu_Cu = -0.1348; I_P_D_Sigma_Cu_Cu = -0.2532; I_P_D_Pi_Cu_Cu = 0.0135; I_D_D_Sigma_Cu_Cu = -0.2905; I_D_D_Pi_Cu_Cu = 0.0002; I_D_D_Delta_Cu_Cu = -0.0883; q_S_S_Sigma_Cu_Cu = 1.9386; q_S_P_Sigma_Cu_Cu = 2.6554; q_S_D_Sigma_Cu_Cu = 1.2649; q_P_P_Sigma_Cu_Cu = 1.5905; q_P_P_Pi_Cu_Cu = 2.9059; q_P_D_Sigma_Cu_Cu = 3.8124; q_P_D_Pi_Cu_Cu = 3.9330; q_D_D_Sigma_Cu_Cu = 2.5348; q_D_D_Pi_Cu_Cu = 3.2170; q_D_D_Delta_Cu_Cu = 1.4936; p_S_S_Sigma_Cu_Cu = 1.9236; p_S_P_Sigma_Cu_Cu = 2.8794; p_S_D_Sigma_Cu_Cu = 2.8819; p_P_P_Sigma_Cu_Cu = 5.5023; p_P_P_Pi_Cu_Cu = 10.0272; p_P_D_Sigma_Cu_Cu = 33.9945; p_P_D_Pi_Cu_Cu = 82.1628; p_D_D_Sigma_Cu_Cu = 10.0271; p_D_D_Pi_Cu_Cu = 99.9990; p_D_D_Delta_Cu_Cu = 4.8475; Ro_inter_Cu_Cu = 0.25526; Ro_intra_Cu_Cu = 0.25526; } } group sp3d5sstar{ param_set = NRL_2NN_Orthogonal; param_set_ref = "Handbook of bandstructure of elemental solids by D.A. Papaconstantopoulos, Plenum"; group NRL_2NN_Orthogonal { E_S_Cu = 10.8119; E_Px_Cu = 18.4154; E_Py_Cu = 18.4154; E_Pz_Cu = 18.4154; E_Dxy_Cu = 5.0586; E_Dyz_Cu = 5.0586; E_Dxz_Cu = 5.0586; E_Dz2_Cu = 5.0586; E_Dx2~y2_Cu = 5.0586; E_Sstar_Cu = 400; V_S_S_Sigma_Cu_Cu = -1.0229; V_Sstar_Sstar_Sigma_Cu_Cu = 0; V_S_P_Sigma_Cu_Cu = 1.5743; V_Sstar_P_Sigma_Cu_Cu = 0; V_S_Sstar_Sigma_Cu_Cu = 0; V_Sstar_S_Sigma_Cu_Cu = 0; V_S_D_Sigma_Cu_Cu = -0.4227; V_Sstar_D_Sigma_Cu_Cu = 0; V_P_P_Sigma_Cu_Cu = 2.6761; V_P_P_Pi_Cu_Cu = 0.2640; V_P_D_Sigma_Cu_Cu = -0.4475; V_P_D_Pi_Cu_Cu = 0.2385; V_D_D_Sigma_Cu_Cu = -0.3491; V_D_D_Pi_Cu_Cu = 0.2449; V_D_D_Delta_Cu_Cu = -0.0555; V_S_S_Sigma_Cu_Cu_2NN = -0.0125; V_Sstar_Sstar_Sigma_Cu_Cu_2NN = 0; V_S_P_Sigma_Cu_Cu_2NN = 0.1661; V_Sstar_P_Sigma_Cu_Cu_2NN=0; V_S_D_Sigma_Cu_Cu_2NN = -0.115920547; V_Sstar_D_Sigma_Cu_Cu_2NN=0; V_Sstar_S_Sigma_Cu_Cu_2NN=0; V_S_Sstar_Sigma_Cu_Cu_2NN=0; V_P_P_Sigma_Cu_Cu_2NN = 0.733211065; V_P_P_Pi_Cu_Cu_2NN = 0.115104205; V_P_D_Sigma_Cu_Cu_2NN = -0.0729265413; V_P_D_Pi_Cu_Cu_2NN = 0.0436742906; V_D_D_Sigma_Cu_Cu_2NN = -0.061361698; V_D_D_Pi_Cu_Cu_2NN = 0.0327897322; V_D_D_Delta_Cu_Cu_2NN = -0.00394565242; } } } } } group Cu_elk { group Lattice { element = Cu_elk; crystal_structure = "fcc"; a_lattice = 0.3513736933; a_lattice_unit = nm; epsilon_dc = 10000; } group Bands { group BandEdge{ Ev = 7.8;//Ef is around 7.8 Ec = 7.8;//Ef is around 7.8 mstar_c_dos = 1;//temporarily mstar_v_dos = 1;//temporarily } group TB { group ModifiedNRLsp3d5 { param_set = 2NN_Orthogonal; param_set_ref = "Unpublished, under development, don't distribute"; group 2NN_Orthogonal { Ro = 0.351374; Rc = 0.351374; delta = 0.015000; p = 9.077910; a_S_Cu_elk = -1.320539; b_S_Cu_elk = 0.092551; c_S_Cu_elk = 0.015557; d_S_Cu_elk = -0.000146; a_Px_Cu_elk = 7.565496; b_Px_Cu_elk = -0.002581; c_Px_Cu_elk = 0.014067; d_Px_Cu_elk = -0.000137; a_Py_Cu_elk = 7.565496; b_Py_Cu_elk = -0.002581; c_Py_Cu_elk = 0.014067; d_Py_Cu_elk = -0.000137; a_Pz_Cu_elk = 7.565496; b_Pz_Cu_elk = -0.002581; c_Pz_Cu_elk = 0.014067; d_Pz_Cu_elk = -0.000137; a_Dxy_Cu_elk = -13.503803; b_Dxy_Cu_elk = 1.379243; c_Dxy_Cu_elk = -0.034881; d_Dxy_Cu_elk = 0.000353; a_Dyz_Cu_elk = -13.503803; b_Dyz_Cu_elk = 1.379243; c_Dyz_Cu_elk = -0.034881; d_Dyz_Cu_elk = 0.000353; a_Dxz_Cu_elk = -13.503803; b_Dxz_Cu_elk = 1.379243; c_Dxz_Cu_elk = -0.034881; d_Dxz_Cu_elk = 0.000353; a_Dz2_Cu_elk = -13.503803; b_Dz2_Cu_elk = 1.379243; c_Dz2_Cu_elk = -0.034881; d_Dz2_Cu_elk = 0.000353; a_Dx2~y2_Cu_elk = 2.062095; b_Dx2~y2_Cu_elk = -0.139213; c_Dx2~y2_Cu_elk = 0.013487; d_Dx2~y2_Cu_elk = -0.000150; V_S_S_Sigma_Cu_elk_Cu_elk = -0.140925; q_S_S_Sigma_Cu_elk_Cu_elk = 6.871421; V_S_P_Sigma_Cu_elk_Cu_elk = 0.241761; q_S_P_Sigma_Cu_elk_Cu_elk = 5.982406; V_S_D_Sigma_Cu_elk_Cu_elk = -0.091373; q_S_D_Sigma_Cu_elk_Cu_elk = 6.377816; V_P_P_Sigma_Cu_elk_Cu_elk = 0.378011; q_P_P_Sigma_Cu_elk_Cu_elk = 5.234915; V_P_P_Pi_Cu_elk_Cu_elk = -0.105436; q_P_P_Pi_Cu_elk_Cu_elk = 5.234915; V_P_D_Sigma_Cu_elk_Cu_elk = -0.158288; q_P_D_Sigma_Cu_elk_Cu_elk = 4.719162; V_P_D_Pi_Cu_elk_Cu_elk = 0.071791; q_P_D_Pi_Cu_elk_Cu_elk = 4.719162; V_D_D_Sigma_Cu_elk_Cu_elk = -0.057196; q_D_D_Sigma_Cu_elk_Cu_elk = 6.773397; V_D_D_Pi_Cu_elk_Cu_elk = 0.036418; q_D_D_Pi_Cu_elk_Cu_elk = 6.773397; V_D_D_Delta_Cu_elk_Cu_elk = -0.007336; q_D_D_Delta_Cu_elk_Cu_elk = 6.773397; } } } } } group Si_elk { group Lattice { element = Si_elk; crystal_structure = "diamond"; a_lattice = 0.543; a_lattice_unit = nm; epsilon_dc = 10000;//replace later } group Bands { group BandEdge{ //Ev = 0;//Change this later //Ec =1.19;//replace later //mstar_c_dos = 1;//temporarily, change later //mstar_v_dos = 1;//temporarily } group TB { group ModifiedNRLsp3d5 { param_set = "NN_Orthogonal"; param_set_ref = "Unpublished, under development don't distribute"; group NN_Orthogonal{ Ro = 0.23512589712748; Rc = 0.383959; delta = 0.020000; p = 8.469373; a_S_Si_elk = 6.770044; b_S_Si_elk = -11.699750; c_S_Si_elk = 5.601253; d_S_Si_elk = -0.744925; a_Px_Si_elk = -12.985538; b_Px_Si_elk = 23.535941; c_Px_Si_elk = -8.221944; d_Px_Si_elk = 1.029648; a_Py_Si_elk = -12.985538; b_Py_Si_elk = 23.535941; c_Py_Si_elk = -8.221944; d_Py_Si_elk = 1.029648; a_Pz_Si_elk = -12.985538; b_Pz_Si_elk = 23.535941; c_Pz_Si_elk = -8.221944; d_Pz_Si_elk = 1.029648; a_Dxy_Si_elk = 44.257967; b_Dxy_Si_elk = -38.604592; c_Dxy_Si_elk = 24.960101; d_Dxy_Si_elk = -2.997016; a_Dyz_Si_elk = 44.257967; b_Dyz_Si_elk = -38.604592; c_Dyz_Si_elk = 24.960101; d_Dyz_Si_elk = -2.997016; a_Dxz_Si_elk = 44.257967; b_Dxz_Si_elk = -38.604592; c_Dxz_Si_elk = 24.960101; d_Dxz_Si_elk = -2.997016; a_Dz2_Si_elk = -35.204787; b_Dz2_Si_elk = 52.063616; c_Dz2_Si_elk = -19.203640; d_Dz2_Si_elk = 2.445199; a_Dx2~y2_Si_elk = -35.204787; b_Dx2~y2_Si_elk = 52.063616; c_Dx2~y2_Si_elk = -19.203640; d_Dx2~y2_Si_elk = 2.445199; V_S_S_Sigma_Si_elk_Si_elk = -1.883929; q_S_S_Sigma_Si_elk_Si_elk = 2.425626; V_S_P_Sigma_Si_elk_Si_elk = 2.270630; q_S_P_Sigma_Si_elk_Si_elk = 2.159876; V_S_D_Sigma_Si_elk_Si_elk = -3.622322; q_S_D_Sigma_Si_elk_Si_elk = 2.968378; V_P_P_Sigma_Si_elk_Si_elk = 3.379111; q_P_P_Sigma_Si_elk_Si_elk = 1.515387; V_P_P_Pi_Si_elk_Si_elk = -2.145702; q_P_P_Pi_Si_elk_Si_elk = 1.515387; V_P_D_Sigma_Si_elk_Si_elk = -4.566191; q_P_D_Sigma_Si_elk_Si_elk = 2.617951; V_P_D_Pi_Si_elk_Si_elk = 2.361906; q_P_D_Pi_Si_elk_Si_elk = 2.617951; V_D_D_Sigma_Si_elk_Si_elk = -27.328735; q_D_D_Sigma_Si_elk_Si_elk = 8.058431; V_D_D_Pi_Si_elk_Si_elk = 1.801151; q_D_D_Pi_Si_elk_Si_elk = 8.058431; V_D_D_Delta_Si_elk_Si_elk = -2.156751; q_D_D_Delta_Si_elk_Si_elk = 8.058431; } } } } } group Al { atomic_number = 13; name = "Aluminium"; group TightBindingChemicalBonds { P = AlP; As = AlAs; Sb = AlSb; } group Lattice { element = Al; crystal_structure = "fcc"; a_lattice = 0.405; a_lattice_unit = nm; } group Bands { group TB { group sp3d5sstar{ param_set = NRL_2NN_Orthogonal; param_set_ref = "Handbook of bandstructure of elemental solids by D.A. Papaconstantopoulos, Plenum"; group NRL_2NN_Orthogonal { E_S_Al = 6.5607; E_Px_Al = 14.2811; E_Py_Al = 14.2811; E_Pz_Al = 14.2811; E_Dxy_Al = 23.6619; E_Dyz_Al = 23.6619; E_Dxz_Al = 23.6619; E_Dz2_Al = 22.1748; E_Dx2~y2_Al = 23.6619; E_Sstar_Al = 400; V_S_S_Sigma_Al_Al = -0.7933; V_Sstar_Sstar_Sigma_Al_Al = 0; V_S_P_Sigma_Al_Al = -1.2674; V_Sstar_P_Sigma_Al_Al = 0; V_S_Sstar_Sigma_Al_Al = 0; V_Sstar_S_Sigma_Al_Al = 0; V_S_D_Sigma_Al_Al = 1.1287; V_Sstar_D_Sigma_Al_Al = 0; V_P_P_Sigma_Al_Al = 2.3332; V_P_P_Pi_Al_Al = -0.1388; V_P_D_Sigma_Al_Al = -2.2122; V_P_D_Pi_Al_Al = 0.4201; V_D_D_Sigma_Al_Al = -2.3135; V_D_D_Pi_Al_Al = 1.0060; V_D_D_Delta_Al_Al = -0.0667; V_S_S_Sigma_Al_Al_2NN = -0.0222; V_Sstar_Sstar_Sigma_Al_Al_2NN = 0; V_S_P_Sigma_Al_Al_2NN = 0.0706; V_Sstar_P_Sigma_Al_Al_2NN=0; V_S_D_Sigma_Al_Al_2NN = -0.4125; V_Sstar_D_Sigma_Al_Al_2NN=0; V_Sstar_S_Sigma_Al_Al_2NN=0; V_S_Sstar_Sigma_Al_Al_2NN=0; V_P_P_Sigma_Al_Al_2NN = 0.0035; V_P_P_Pi_Al_Al_2NN = -0.0430; V_P_D_Sigma_Al_Al_2NN = 0.3329; V_P_D_Pi_Al_Al_2NN = -0.0362; V_D_D_Sigma_Al_Al_2NN = -0.1582; V_D_D_Pi_Al_Al_2NN = 0.0429; V_D_D_Delta_Al_Al_2NN = -0.0385; } } } } } group Ag { atomic_number = 47; name = "Silver"; group Lattice { element = Ag; crystal_structure = "fcc"; a_lattice = 0.409; a_lattice_unit = nm; } group Bands { group TB { group sp3d5sstar{ param_set = NRL_2NN_Orthogonal; param_set_ref = "Handbook of bandstructure of elemental solids by D.A. Papaconstantopoulos, Plenum"; group NRL_2NN_Orthogonal { E_S_Ag = 9.2923; E_Px_Ag = 15.4332; E_Py_Ag = 15.4332; E_Pz_Ag = 15.4332; E_Dxy_Ag = 1.6666; E_Dyz_Ag = 1.6666; E_Dxz_Ag = 1.6666; E_Dz2_Ag = 1.6335; E_Dx2~y2_Ag = 1.6666; E_Sstar_Ag = 400; V_S_S_Sigma_Ag_Ag = -0.8954; V_Sstar_Sstar_Sigma_Ag_Ag = 0; V_S_P_Sigma_Ag_Ag = 1.3308; V_Sstar_P_Sigma_Ag_Ag = 0; V_S_Sstar_Sigma_Ag_Ag = 0; V_Sstar_S_Sigma_Ag_Ag = 0; V_S_D_Sigma_Ag_Ag = -0.4231; V_Sstar_D_Sigma_Ag_Ag = 0; V_P_P_Sigma_Ag_Ag = 2.1432; V_P_P_Pi_Ag_Ag = 0.0833; V_P_D_Sigma_Ag_Ag = -0.5313; V_P_D_Pi_Ag_Ag = 0.2067; V_D_D_Sigma_Ag_Ag = -0.4287; V_D_D_Pi_Ag_Ag = 0.2391; V_D_D_Delta_Ag_Ag = -0.0457; V_S_S_Sigma_Ag_Ag_2NN = 0.0195; V_Sstar_Sstar_Sigma_Ag_Ag_2NN = 0; V_S_P_Sigma_Ag_Ag_2NN = 0.0742; V_Sstar_P_Sigma_Ag_Ag_2NN=0; V_S_D_Sigma_Ag_Ag_2NN = -0.0629; V_Sstar_D_Sigma_Ag_Ag_2NN=0; V_Sstar_S_Sigma_Ag_Ag_2NN=0; V_S_Sstar_Sigma_Ag_Ag_2NN=0; V_P_P_Sigma_Ag_Ag_2NN = 0.5403; V_P_P_Pi_Ag_Ag_2NN = 0.0590; V_P_D_Sigma_Ag_Ag_2NN = -0.0088; V_P_D_Pi_Ag_Ag_2NN = 0.0234; V_D_D_Sigma_Ag_Ag_2NN = -0.0384; V_D_D_Pi_Ag_Ag_2NN = 0.0233; V_D_D_Delta_Ag_Ag_2NN = -0.0052; } } } } } group Au { atomic_number = 79; name = "Gold"; group Lattice { element = Au; crystal_structure = "fcc"; a_lattice = 0.408; a_lattice_unit = nm; } group Bands { group TB { group sp3d5sstar{ param_set = NRL_2NN_Orthogonal; param_set_ref = "Handbook of bandstructure of elemental solids by D.A. Papaconstantopoulos, Plenum"; group NRL_2NN_Orthogonal { E_S_Au = 7.64912; E_Px_Au = 17.40128; E_Py_Au = 17.40128; E_Pz_Au = 17.40128; E_Dxy_Au = 3.550680; E_Dyz_Au = 3.550680; E_Dxz_Au = 3.550680; E_Dz2_Au = 3.443467; E_Dx2~y2_Au = 3.550680; E_Sstar_Au = 400; V_S_S_Sigma_Au_Au = -0.908860; V_Sstar_Sstar_Sigma_Au_Au = 0; V_S_P_Sigma_Au_Au = 1.32261; V_Sstar_P_Sigma_Au_Au = 0; V_S_Sstar_Sigma_Au_Au = 0; V_Sstar_S_Sigma_Au_Au = 0; V_S_D_Sigma_Au_Au = -0.6424610; V_Sstar_D_Sigma_Au_Au = 0; V_P_P_Sigma_Au_Au = 2.43080; V_P_P_Pi_Au_Au = -0.2238137; V_P_D_Sigma_Au_Au = -0.870629; V_P_D_Pi_Au_Au = 0.2580; V_D_D_Sigma_Au_Au = -0.6763; V_D_D_Pi_Au_Au = 0.3570; V_D_D_Delta_Au_Au = -0.0622; V_S_S_Sigma_Au_Au_2NN = 0.0377; V_Sstar_Sstar_Sigma_Au_Au_2NN = 0; V_S_P_Sigma_Au_Au_2NN = 0.0355; V_Sstar_P_Sigma_Au_Au_2NN=0; V_S_D_Sigma_Au_Au_2NN = -0.1067; V_Sstar_D_Sigma_Au_Au_2NN=0; V_Sstar_S_Sigma_Au_Au_2NN=0; V_S_Sstar_Sigma_Au_Au_2NN=0; V_P_P_Sigma_Au_Au_2NN = 0.5044; V_P_P_Pi_Au_Au_2NN = -0.1395; V_P_D_Sigma_Au_Au_2NN = -0.1037; V_P_D_Pi_Au_Au_2NN = 0.0639; V_D_D_Sigma_Au_Au_2NN = -0.0415; V_D_D_Pi_Au_Au_2NN = 0.0327; V_D_D_Delta_Au_Au_2NN = -0.0078; } } } } } /////////////// // ARSENIDES // /////////////// group GaAs { unit_cell = 0.2833; type = "III_V"; group Lattice { atom_list = "(Ga,As)"; Ga_component = "(Ga)"; As_component = "(As)"; Ga_mole_fraction = "(1.0)"; As_mole_fraction = "(1.0)"; variables = "Phys:Tkel"; a_lattice_vec = [0.99849 4.24E-6 2.91E-9 -9.40E-13 ]; a_lattice = 0.565325*(0.99849 +4.24e-6*Phys:Tkel + 2.91e-9*(Phys:Tkel^2)-9.40e-13*(Phys:Tkel^3)) ; // a_lattice = 0.565;//0.565325*(0.99849 +4.24e-6*Phys:Tkel + 2.91e-9*(Phys:Tkel^2) - 9.40e-13*(Phys:Tkel^3) ); //a_lattice = 0.2; a_lattice_ref = "Blakemore 82"; a_lattice_unit = nm; mass_dens = 5.3165; Ga_mass = 69.723; Ga_mass_ref = "NIST periodic table"; As_mass = 74.9216; As_mass_ref = "NIST periodic table"; //Ga_charge = 1.92/(10.9)^0.5;// 0.5816 //As_charge = -1.92/(10.9)^0.5; //As_charge_ref = "Harrison effective charge;Yu and Cardona, 3rd Ed., Table 6.7, p.305"; Ga_charge = 0.658741; As_charge = -0.658741; Ga_charge_ref = "calculated by Sebastian from LO-TO frequency difference - NO SCREENING, epsilon=1"; epsilon_dc = 12.40*(1.0+1.20E-4*Phys:Tkel); epsilon_dc_ref = "Madelung"; epsilon_inf = 1.0; epsilon_inf_ref = "Madelung"; w_pop = 0.036; w_pop_ref = "Data in Science and Technology - Semiconductors, Group IV Elements and III-V Compounds, pg. 128 (1991)."; c11 = 1.223; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.571; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.600; c44_ref = "van de Walle PRB 39, 1871 (1989)"; c_elastic = cp_3to1(c11,c12,c44); sv_100 = 3.83+0.90; sv_100_ref = "same as GaInAs formula"; sv_110 = 4.28+0.95; sv_110_ref = "same as GaInAs formula"; sv_111 = 4.42+0.97; sv_111_ref = "same as GaInAs formula"; piezo_e14 = -0.16; piezo_e14_ref = "Adachi 2005"; strain_alpha_Ga_As = 41.49; strain_alpha_As_Ga = 41.49; strain_beta_Ga_As_As = 8.94; strain_beta_As_Ga_Ga = 8.94; ideal_bond_length = 0.2448; bond_length_GaAs_GaAs = sqrt(3)/4 * a_lattice; bond_length_Ga_As = sqrt(3)/4 * a_lattice; bond_length_As_Ga = bond_length_Ga_As; // add for InAs/GaAs interface strain_beta_As_In_Ga = sqrt(InAs:Lattice:strain_beta_In_As_As * GaAs:Lattice:strain_beta_Ga_As_As); strain_beta_As_Ga_In = sqrt(InAs:Lattice:strain_beta_In_As_As * GaAs:Lattice:strain_beta_Ga_As_As); strain_beta_In_As_As = InAs:Lattice:strain_beta_In_As_As; strain_beta_As_In_In = InAs:Lattice:strain_beta_As_In_In; strain_alpha_In_As = InAs:Lattice:strain_alpha_In_As; strain_alpha_As_In = InAs:Lattice:strain_alpha_As_In; strain_beta_Al_As_As = AlAs:Lattice:strain_beta_Al_As_As; strain_beta_As_Al_Al = AlAs:Lattice:strain_beta_As_Al_Al; strain_alpha_Al_As = AlAs:Lattice:strain_alpha_Al_As; strain_alpha_As_Al = AlAs:Lattice:strain_alpha_As_Al; strain_beta_As_Al_Ga = sqrt(AlAs:Lattice:strain_beta_As_Al_Al * GaAs:Lattice:strain_beta_As_Ga_Ga); strain_beta_As_Ga_Al = strain_beta_As_Al_Ga; bond_length_In_As = InAs:Lattice:bond_length_In_As; bond_length_As_In = InAs:Lattice:bond_length_In_As; bond_length_Al_As = AlAs:Lattice:bond_length_Al_As; bond_length_As_Al = AlAs:Lattice:bond_length_Al_As; bond_length_As56Sb_Ga = 0.56*GaAs:Lattice:bond_length_As_Ga + 0.44*GaSb:Lattice:bond_length_Sb_Ga; strain_beta_Ga_As_P = sqrt(InP:Lattice:strain_beta_In_P_P * GaAs:Lattice:strain_beta_Ga_As_As); strain_alpha_Ga_P = GaP:Lattice:strain_alpha_Ga_P; strain_beta_P_In_Ga = sqrt(InP:Lattice:strain_beta_In_P_P * GaP:Lattice:strain_beta_Ga_P_P); strain_beta_Ga_P_P = GaP:Lattice:strain_beta_Ga_P_P; bond_length_P_Ga = GaP:Lattice:bond_length_Ga_P; bond_length_Ga_P = GaP:Lattice:bond_length_Ga_P; bond_length_In_As = InAs:Lattice:bond_length_In_As; bond_length_As_In = bond_length_In_As; strain_alpha = 41.49; strain_beta = 8.94; //strain_ref = "in [N/m];Martin, PRB 1 (1970) - fitted to Cxy;Lazarenkova;"; //strain_alpha = 36.54; //strain_beta = 4.02; //strain_ref = "in [N/m];Kane, PRB 31, 7865 (1985) - fitted to phonon dispersion"; //strain_alpha = 30.53; //strain_beta_Ga = 2.52; //strain_beta_As = -3.67; //strain_nu = 1.56; //strain_ref = "in [N/m];Kane, PRB 31, 7865 (1985) - fitted to phonon dispersion - not working"; //strain_sigma = -4*4.099; //strain_sigma = -4.1; //strain_sigma_ref = "stretch-bend parameter [N/m];Kim et al., PRB 66, 045208 (2002);our prefactor is 3/8, not 3"; //strain_delta = 5.0; //strain_delta_ref = "cross-stretch parameter [N/m];for testing, Mehdi-avg"; //strain_alpha = 48.6; //strain_beta_Ga = 13.8193; //strain_beta_As = -5.7831; //strain_cross_stretch_Ga = -1.729; //strain_cross_stretch_As = -9.436; //strain_stretch_bend_Ga = -0.2693; //strain_stretch_bend_As = 11.7584; //strain_nu = 20.0; //strain_alpha = 39.4707; //strain_beta_Ga = -15.1765; //strain_beta_As = 26.5749; //strain_cross_stretch_Ga = 22.5695; //strain_cross_stretch_As = -20.8050; //strain_stretch_bend_Ga = 57.8911; //strain_stretch_bend_As = -61.0179; //strain_nu = 3.7995; strain_ref = "in [N/m];GA fitting M. Salmani Jan 2011"; strain_anharm_A = 7.2; strain_anharm_B = 7.62; strain_anharm_C = 6.4; strain_anharm_ref = "Lazarenkova et al., APL 85, 4193 (2004)"; cation = "Ga"; anion = "As"; crystal_structure = "zincblende"; } group Transport { variables = ""; emobility1 = 8000; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 4800; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 2200; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 400; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 320; hmobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility3 = 50; hmobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // defaults Ev = 0.0; Eg = Eg_Gamma; Ec = 1.4225;//Ev + Eg; mstar_c_dos = 0.067;//0.2; //mstar_c_dos = me_Gamma; mstar_v_dos = (mh_hh^1.5+mh_lh^1.5)^(2.0/3.0); electron_affinity = 4.07;//SungGeun Kim from www.siliconfareast.com/sigegaas.htm // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 1.519 - 0.5405E-3*Phys:Tkel^2 / (Phys:Tkel+204); Ec_Gamma = Ev + Eg_Gamma; me_Gamma = 0.067; ml_Gamma = me_Gamma; mt_Gamma = me_Gamma; a_def_Gamma = -7.17;// ac a_gap_def_Gamma = -8.33;// ac+av // heavy hole - Blakemore 82 mh_hh = 0.50; a_def_hh = 1.16; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; b_def_hh = -1.7; b_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; // light hole - Blakemore 82 mh_lh = 0.08; // split-off hole - Vurgaftman 2001 Delta0 = 0.341; Ev_so = Ev_hh-Delta0; mh_so = 0.172; // CB at L-point - Vurgaftman 2001 Eg_L = 1.815 - 0.605E-3*Phys:Tkel^2 / (Phys:Tkel+204); Ec_L = Ev + Eg_L; ml_L = 1.9; mt_L = 0.0754; // CB at X-point - Blakemore 82 Eg_X = 1.981 - 0.460E-3*Phys:Tkel^2 / (Phys:Tkel+204); Ec_X = Ev + Eg_X; ml_X = 1.3; mt_X = 0.23; } group TB { Vx_alloy = 0.0; group s { group cubic { V_S_S_Sigma_GaAs_GaAs = -Phys:hbar*Phys:hbar / (2*GaAs:Lattice:a_lattice*GaAs:Lattice:a_lattice*GaAs:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_GaAs = -6.0*V_S_S_Sigma_GaAs_GaAs + GaAs:Bands:BandEdge:Ec; V_S_S_Sigma_GaAs_Si = 0.5*(V_S_S_Sigma_GaAs_GaAs + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_GaAs_Ge = 0.5*(V_S_S_Sigma_GaAs_GaAs + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_GaAs_SiO2 = 0.5*(V_S_S_Sigma_GaAs_GaAs + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_InAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_GaAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaAs_GaP = 0.5*(V_S_S_Sigma_GaAs_GaAs + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_GaAs_InP = 0.5*(V_S_S_Sigma_GaAs_GaAs + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_GaAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaAs_GaSb = 0.5*(V_S_S_Sigma_GaAs_GaAs + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_GaAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_GaAs_InSb = 0.5*(V_S_S_Sigma_GaAs_GaAs + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_GaAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_GaAs_In53GaAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_GaAs_In52AlAs = 0.5*(V_S_S_Sigma_GaAs_GaAs + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_GaAs_H = -10; passivation_potential = 125; } param_set = cubic; group param_zincblende { E_S_Ga = 58.9582 ; E_S_As = 57.7784 ; V_S_S_Sigma_Ga_As = -14.2353; V_S_S_Sigma_As_Ga = -14.2353; V_S_S_Sigma_As_In = InAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_As_In; V_S_S_Sigma_In_As = InAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_As_In; V_S_S_Sigma_AlIn_As = AlInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_AlIn_As; V_S_S_Sigma_As_AlIn = AlInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_AlIn_As; } } group cb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 1.0; nparam = 5; Ec_ind = 0; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 1; param1 = GaAs:Bands:BandEdge:Eg_Gamma; param2 = GaAs:Bands:BandEdge:ml_Gamma; param3 = GaAs:unit_cell; param = cp_5to1(param1,param2,param2,param2,param3); Ev_offset = GaAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = GaAs:Bands:BandEdge:Eg_Gamma; param2 = GaAs:Bands:BandEdge:ml_Gamma; param3 = GaAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = GaAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_GaAs = 5.9794; E_Sstar_GaAs = -0.5985; V_S_S_Sigma_GaAs_GaAs = -0.7592; V_Sstar_Sstar_Sigma_GaAs_GaAs = 0.0977; V_S_Sstar_Sigma_GaAs_GaAs = 0; V_Sstar_S_Sigma_GaAs_GaAs = 0; V_S_S_Sigma_GaAs_InAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_GaAs_InAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs); V_S_S_Sigma_InAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_InAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs); V_S_Sstar_Sigma_GaAs_InAs = 0; V_Sstar_S_Sigma_GaAs_InAs = 0; V_S_Sstar_Sigma_InAs_GaAs = 0; V_Sstar_S_Sigma_InAs_GaAs = 0; V_S_S_Sigma_GaAs_AlAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs); V_Sstar_Sstar_Sigma_GaAs_AlAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs); V_S_S_Sigma_AlAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs); V_Sstar_Sstar_Sigma_AlAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs); V_S_Sstar_Sigma_GaAs_AlAs = 0; V_Sstar_S_Sigma_GaAs_AlAs = 0; V_S_Sstar_Sigma_AlAs_GaAs = 0; V_Sstar_S_Sigma_AlAs_GaAs = 0; } param_set = param1; } group sp3sstar { param_set = param_NEMO1D; variables = "kx ky kz"; group param_NEMO1D { rule[$param$_Ga_Sb] = GaSb:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_Ga_Sb; rule[$param$_Sb_Ga] = GaSb:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_Sb_Ga; rule[$param$_In_As] = InAs:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_In_As; rule[$param$_As_In] = InAs:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_As_In; VBO = 0.0; E_S_As = -8.5107 + VBO; E_Px_As = 0.954046 + VBO; E_Py_As = 0.954046 + VBO; E_Pz_As = 0.954046 + VBO; E_Sstar_As = 8.45405 + VBO; E_S_Ga = -2.77475 + VBO; E_Px_Ga = 3.43405 + VBO; E_Py_Ga = 3.43405 + VBO; E_Pz_Ga = 3.43405 + VBO; E_Sstar_Ga = 6.58405 + VBO; V_S_S = -6.4513; V_X_X = 1.9546; V_X_Y = 4.77; V_S_P_As_Ga = 4.68; V_S_P_Ga_As = 7.7; V_Sstar_P_As_Ga = 4.85; V_Sstar_P_Ga_As = 7.01; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_Ga = V_S_S / 4; V_S_P_Sigma_Ga_As = (3^0.5)/4 * V_S_P_Ga_As; V_S_P_Sigma_As_Ga = (3^0.5)/4 * V_S_P_As_Ga; V_Sstar_S_Sigma_As_Ga = 0; V_S_Sstar_Sigma_As_Ga = 0; V_Sstar_Sstar_Sigma_As_Ga = 0; V_Sstar_P_Sigma_Ga_As = (3^0.5)/4 * V_Sstar_P_Ga_As; V_Sstar_P_Sigma_As_Ga = (3^0.5)/4 * V_Sstar_P_As_Ga; V_P_P_Sigma_As_Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_Ga = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; } group param_Klimeck { // used for TFET simulation, copied from param_NEMO1D rule[$param$_As_In] = InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_In; rule[$param$_In_As] = InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_As; rule[$param$_Ga_Sb] = GaSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_In; rule[$param$_Sb_Ga] = GaSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_As; VBO = 0.0; E_S_As = -8.5107 + VBO; E_Px_As = 0.954046 + VBO; E_Py_As = 0.954046 + VBO; E_Pz_As = 0.954046 + VBO; E_Sstar_As = 8.45405 + VBO; E_S_Ga = -2.77475 + VBO; E_Px_Ga = 3.43405 + VBO; E_Py_Ga = 3.43405 + VBO; E_Pz_Ga = 3.43405 + VBO; E_Sstar_Ga = 6.58405 + VBO; E_S_In = -2.21525 + VBO; E_Px_In = 4.64241 + VBO; E_Py_In = 4.64241 + VBO; E_Pz_In = 4.64241 + VBO; E_Sstar_In = 4.12648 + VBO; V_S_S = -6.4513; V_X_X = 1.9546; V_X_Y = 4.77; V_S_P_As_Ga = 4.68; V_S_P_Ga_As = 7.7; V_Sstar_P_As_Ga = 4.85; V_Sstar_P_Ga_As = 7.01; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_Ga = V_S_S / 4; V_S_P_Sigma_Ga_As = (3^0.5)/4 * V_S_P_Ga_As; V_S_P_Sigma_As_Ga = (3^0.5)/4 * V_S_P_As_Ga; V_Sstar_S_Sigma_As_Ga = 0; V_S_Sstar_Sigma_As_Ga = 0; V_Sstar_Sstar_Sigma_As_Ga = 0; V_Sstar_P_Sigma_Ga_As = (3^0.5)/4 * V_Sstar_P_Ga_As; V_Sstar_P_Sigma_As_Ga = (3^0.5)/4 * V_Sstar_P_As_Ga; V_P_P_Sigma_As_Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_Ga = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_In_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_In_H = defaults:global_passivation_parameter * sqrt(3); V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_In = -0; } kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -8.502478 0.962272 -2.766528 3.442272 8.462272 6.592272 -6.451300 1.820000 4.770000 4.680000 7.700000 4.850000 6.900000 0.000000 0.000000]; param_ref = "Boykin GaAsNN.2"; Ev_offset = 0.0; nbands = 10; } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-8.510704 0.954046 -2.774754 3.434046 8.454046 6.584046 -6.451300 1.954600 4.770000 4.680000 7.700000 4.850000 7.010000 0.420000 0.174000]; param_ref = "Boykin"; Ev_offset = 0.0; nbands = 10; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; X_all = mb_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_NEMO1D; param_set_ref = "determines which parameter set is taken by default"; group param_NEMO1D { VBO = 0.0; E_S_As = -8.5107 + VBO; E_Px_As = 0.954046 + VBO; E_Py_As = 0.954046 + VBO; E_Pz_As = 0.954046 + VBO; E_Sstar_As = 8.45405 + VBO; SO_S_As = 0; SO_P_As = 0.28; E_S_Ga = -2.77475 + VBO; E_Px_Ga = 3.43405 + VBO; E_Py_Ga = 3.43405 + VBO; E_Pz_Ga = 3.43405 + VBO; E_Sstar_Ga = 6.58405 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.116; V_S_S = -6.4513; V_X_X = 1.9546; V_X_Y = 4.77; V_S_P_As_Ga = 4.68; V_S_P_Ga_As = 7.7; V_Sstar_P_As_Ga = 4.85; V_Sstar_P_Ga_As = 7.01; passivation_potential = 100; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_Ga_As V_S_P_As_Ga V_Sstar_P_Ga_As V_Sstar_P_As_Ga 3*SO_P_Ga 3*SO_P_As ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_Ga = V_S_S / 4; V_S_P_Sigma_Ga_As = (3^0.5)/4 * V_S_P_Ga_As; V_S_P_Sigma_As_Ga = (3^0.5)/4 * V_S_P_As_Ga; V_Sstar_S_Sigma_As_Ga = 0; V_S_Sstar_Sigma_As_Ga = 0; V_Sstar_Sstar_Sigma_As_Ga = 0; V_Sstar_P_Sigma_Ga_As = (3^0.5)/4 * V_Sstar_P_Ga_As; V_Sstar_P_Sigma_As_Ga = (3^0.5)/4 * V_Sstar_P_As_Ga; V_P_P_Sigma_As_Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_Ga = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; } group param_Klimeck { // used for TFET simulation, copied from param_NEMO1D VBO = 0.0; E_S_As = -8.5107 + VBO; E_Px_As = 0.954046 + VBO; E_Py_As = 0.954046 + VBO; E_Pz_As = 0.954046 + VBO; E_Sstar_As = 8.45405 + VBO; SO_S_As = 0; SO_P_As = 0.28; E_S_Ga = -2.77475 + VBO; E_Px_Ga = 3.43405 + VBO; E_Py_Ga = 3.43405 + VBO; E_Pz_Ga = 3.43405 + VBO; E_Sstar_Ga = 6.58405 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.116; V_S_S = -6.4513; V_X_X = 1.9546; V_X_Y = 4.77; V_S_P_As_Ga = 4.68; V_S_P_Ga_As = 7.7; V_Sstar_P_As_Ga = 4.85; V_Sstar_P_Ga_As = 7.01; passivation_potential = 100; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_Ga_As V_S_P_As_Ga V_Sstar_P_Ga_As V_Sstar_P_As_Ga 3*SO_P_Ga 3*SO_P_As ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_Ga = V_S_S / 4; V_S_P_Sigma_Ga_As = (3^0.5)/4 * V_S_P_Ga_As; V_S_P_Sigma_As_Ga = (3^0.5)/4 * V_S_P_As_Ga; V_Sstar_S_Sigma_As_Ga = 0; V_S_Sstar_Sigma_As_Ga = 0; V_Sstar_Sstar_Sigma_As_Ga = 0; V_Sstar_P_Sigma_Ga_As = (3^0.5)/4 * V_Sstar_P_Ga_As; V_Sstar_P_Sigma_As_Ga = (3^0.5)/4 * V_Sstar_P_As_Ga; V_P_P_Sigma_As_Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_Ga = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; } group param_Vogl { // parameters are already in sp-basis param_ref = "Vogl (--> Tillmann)"; passivation_potential = 100; VBO = 0.0; E_S_As = -8.3431 + VBO; E_Py_As = 1.0414 + VBO; E_Pz_As = 1.0414 + VBO; E_Px_As = 1.0414 + VBO; E_Sstar_As = 8.5014 + VBO; E_S_Ga = -2.6569 + VBO; E_Py_Ga = 3.6686 + VBO; E_Pz_Ga = 3.6686 + VBO; E_Px_Ga = 3.6686 + VBO; E_Sstar_Ga = 6.7386 + VBO; V_S_S_Sigma_As_Ga = -1.612825; V_S_P_Sigma_Ga_As = 2.28072; V_Sstar_S_Sigma_As_Ga = 0; V_S_P_Sigma_As_Ga = 1.83965; V_P_P_Sigma_As_Ga = 3.0276; V_P_P_Pi_As_Ga = -0.780825; V_Sstar_P_Sigma_As_Ga = 2.05789; V_S_Sstar_Sigma_As_Ga = 0; V_Sstar_P_Sigma_Ga_As = 1.84234; V_Sstar_Sstar_Sigma_As_Ga = 0; SO_S_As = 0.0; SO_P_As = 0.0; SO_S_Ga = 0.0; SO_P_Ga = 0.0; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; } param = GaAs:Bands:TB:Bands_10_so:param; unstrnd_cubic_cell_length = 2.0*GaAs:unit_cell; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; X_all = mb_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Band_E_k_all = mb_E_k_all(param,Ev_offset,par_BandEdge,kz); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group Bands_10_so_s_new { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*GaAs:Lattice:c12/GaAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 13.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_old = GaAs:Bands:TB:Bands_10_so:param; unstrnd_cubic_cell_length = 2.0*GaAs:unit_cell; param = param_2_new(param_old,unstrnd_cubic_cell_length,a_ratio_p,a_ratio_p,a_ratio_z); strain = [0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 27.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 27.0]; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kx,ky,strain); a_z = a_ratio_z*unstrnd_cubic_cell_length; a_xy = a_ratio_p*unstrnd_cubic_cell_length; Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; X_all = mb_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Band_E_k_all = mb_E_k_all(param,Ev_offset,par_BandEdge,kz); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-8.384281 0.490469 -2.758331 3.670469 8.590469 6.720469 -6.460530 2.260950 5.170000 4.680000 8.000000 4.650000 6.000000 0.140000 0.058000 -0.010000 0.000000 0.000000 0.050000 0.058000 0.020000 0.040000 0.320000 -0.050000 1.240000 -1.000000 -0.020000 0.000000 0.000000 0.072000 0.020000 0.010000 0.093500 0.280000 -0.100000 0.600000 -1.300000]; param_ref = "Boykin GaAs_t19s"; Ev_offset = 0.0; nbands = 10; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); Delta_so = Vhh_E-Vso_E; par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); kz_L_Delta = mb_E_kz_L_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_L_Delta = mb_E_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,Misc:Ec_ind); mlong_kz_L_Delta = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass); mtran_kz_L_Delta = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass); kz_K_Delta = mb_E_kz_K_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_K_Delta = mb_E_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,Misc:Ec_ind); mlong_kz_K_Delta = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass); mtran_kz_K_Delta = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass); kz_X_Camel = mb_E_kz_X_Camel(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Camel = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Camel,Misc:Ec_ind); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); X_all = mb_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = GaAs:Bands:TB:sp3sstar_2N:param; Ev_offset = 0.0; nbands = 10; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); X_all = mb_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); } group sp3d5sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*GaAs:Lattice:c12/GaAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } //param_set = param_Jancu; param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = 0.0; E_S_Ga = -0.4028 + VBO; E_Px_Ga = 6.3853 + VBO; E_Py_Ga = 6.3853 + VBO; E_Pz_Ga = 6.3853 + VBO; E_Sstar_Ga = 19.422 + VBO; E_Dxy_Ga = 13.1023 + VBO; E_Dyz_Ga = 13.1023 + VBO; E_Dz2_Ga = 13.1023 + VBO; E_Dxz_Ga = 13.1023 + VBO; E_Dx2~y2_Ga = 13.1023 + VBO; // SO_S_Ga = 0; // SO_P_Ga = 0.0816; // SO_D_Ga = 0; E_S_As = -5.9819 + VBO; E_Px_As = 3.582 + VBO; E_Py_As = 3.582 + VBO; E_Pz_As = 3.582 + VBO; E_Sstar_As = 19.422 + VBO; E_Dxy_As = 13.1023 + VBO; E_Dyz_As = 13.1023 + VBO; E_Dz2_As = 13.1023 + VBO; E_Dxz_As = 13.1023 + VBO; E_Dx2~y2_As = 13.1023 + VBO; // SO_S_As = 0; // SO_P_As = 0.3648; // SO_D_As = 0; V_S_P_Sigma_Ga_As = 2.9382; V_S_P_Sigma_As_Ga = 2.4912; V_P_D_Sigma_Ga_As = -1.8002; V_P_D_Sigma_As_Ga = -1.7811; V_Sstar_P_Sigma_Ga_As = 2.2086; V_Sstar_P_Sigma_As_Ga = 2.1835; V_S_D_Sigma_Ga_As = -2.4095; V_S_D_Sigma_As_Ga = -2.7333; V_P_D_Pi_Ga_As = 2.0709; V_P_D_Pi_As_Ga = 1.7821; V_Sstar_D_Sigma_Ga_As = -0.6486; V_Sstar_D_Sigma_As_Ga = -0.6906; V_S_S_Sigma_As_Ga = -1.6187; V_Sstar_S_Sigma_As_Ga = -1.9927; V_S_Sstar_Sigma_As_Ga = -1.5648; V_Sstar_Sstar_Sigma_As_Ga = -3.6761; V_P_P_Sigma_As_Ga = 4.4094; V_P_P_Pi_As_Ga = -1.4572; V_D_D_Sigma_As_Ga = -1.1409; V_D_D_Pi_As_Ga = 2.203; V_D_D_Delta_As_Ga = -1.977; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } group param_mapping { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; VBO = -2.534805; E_S_Ga = 0.164573 + VBO; E_Px_Ga = 7.989856 + VBO; E_Py_Ga = 7.989856 + VBO; E_Pz_Ga = 7.989856 + VBO; E_Sstar_Ga = 33.837771 + VBO; E_Dz2_Ga = 28.788223 + VBO; E_Dxz_Ga = 28.788223 + VBO; E_Dyz_Ga = 28.788223 + VBO; E_Dxy_Ga = 28.788223 + VBO; E_Dx2~y2_Ga = 28.788223 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.19226 ;//0.096132 ; SO_D_Ga = 0; E_S_As = -6.197466 + VBO; E_Px_As = 4.864129 + VBO; E_Py_As = 4.864129 + VBO; E_Pz_As = 4.864129 + VBO; E_Sstar_As = 21.605648 + VBO; E_Dz2_As = 19.126996 + VBO; E_Dxz_As = 19.126996 + VBO; E_Dyz_As = 19.126996 + VBO; E_Dxy_As = 19.126996 + VBO; E_Dx2~y2_As = 19.126996 + VBO; SO_S_As = 0; SO_P_As = 0.270998 ;//0.135499 ; SO_D_As = 0; V_S_S_Sigma_Ga_As = -1.713986 ; V_Sstar_Sstar_Sigma_Ga_As = -1.230701 ; V_S_Sstar_Sigma_Ga_As = -0.292127 ; V_S_P_Sigma_Ga_As = 2.695292 ; V_Sstar_P_Sigma_Ga_As = 0.496335 ; V_S_D_Sigma_Ga_As = -2.172808 ; V_Sstar_D_Sigma_Ga_As = -0.312621 ; V_P_P_Sigma_Ga_As = 3.764469 ; V_P_P_Pi_Ga_As = -1.246573 ; V_P_D_Sigma_Ga_As = -1.526871 ; V_P_D_Pi_Ga_As = 2.537687 ; V_D_D_Sigma_Ga_As = -1.766816 ; V_D_D_Pi_Ga_As = 3.560767 ; V_D_D_Delta_Ga_As = -2.655577 ; V_Sstar_S_Sigma_As_Ga = -0.292127 ; V_P_S_Sigma_As_Ga = 2.695292 ; V_P_Sstar_Sigma_As_Ga = 0.496335 ; V_D_S_Sigma_As_Ga = -2.172808 ; V_D_Sstar_Sigma_As_Ga = -0.312621 ; V_D_P_Sigma_As_Ga = -1.526871 ; V_D_P_Pi_As_Ga = 2.537687 ; V_S_S_Sigma_As_Ga = -1.713986 ; V_Sstar_Sstar_Sigma_As_Ga = -1.230701 ; V_S_Sstar_Sigma_As_Ga = -2.021476 ; V_S_P_Sigma_As_Ga = 2.638813 ; V_Sstar_P_Sigma_As_Ga = 2.833563 ; V_S_D_Sigma_As_Ga = -1.343591 ; V_Sstar_D_Sigma_As_Ga = -1.497033 ; V_P_P_Sigma_As_Ga = 3.764469 ; V_P_P_Pi_As_Ga = -1.246573 ; V_P_D_Sigma_As_Ga = -0.944325 ; V_P_D_Pi_As_Ga = 2.851665 ; V_D_D_Sigma_As_Ga = -1.766816 ; V_D_D_Pi_As_Ga = 3.560767 ; V_D_D_Delta_As_Ga = -2.655577 ; V_Sstar_S_Sigma_Ga_As = -2.021476 ; V_P_S_Sigma_Ga_As = 2.638813 ; V_P_Sstar_Sigma_Ga_As = 2.833563 ; V_D_S_Sigma_Ga_As = -1.343591 ; V_D_Sstar_Sigma_Ga_As = -1.497033 ; V_D_P_Sigma_Ga_As = -0.944325 ; V_D_P_Pi_Ga_As = 2.851665 ; passivation_potential = 100; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } new_para_GaAs = 0; group param_HSE06_mapping { param_author = "Yaohua Tan"; VBO = 0; E_shift = -2.629788; E_S_Ga = 1.026566+ E_shift + VBO; E_Px_Ga = 7.375684+ E_shift + VBO; E_Py_Ga = 7.375684+ E_shift + VBO; E_Pz_Ga = 7.375684+ E_shift + VBO; E_Sstar_Ga = 26.260254+ E_shift + VBO; E_Dz2_Ga = 17.437374+ E_shift + VBO; E_Dxz_Ga = 17.437374+ E_shift + VBO; E_Dyz_Ga = 17.437374+ E_shift + VBO; E_Dxy_Ga = 17.437374+ E_shift + VBO; E_Dx2~y2_Ga = 17.437374+ E_shift + VBO; SO_P_Ga = 0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_As = -5.433970+ E_shift + VBO; E_Px_As = 5.756629+ E_shift + VBO; E_Py_As = 5.756629+ E_shift + VBO; E_Pz_As = 5.756629+ E_shift + VBO; E_Sstar_As = 24.560653+ E_shift + VBO; E_Dz2_As = 15.770786+ E_shift + VBO; E_Dxz_As = 15.770786+ E_shift + VBO; E_Dyz_As = 15.770786+ E_shift + VBO; E_Dxy_As = 15.770786+ E_shift + VBO; E_Dx2~y2_As = 15.770786+ E_shift + VBO; SO_P_As = 0.388348 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_Ga_As = -1.798514 ; V_Sstar_Sstar_Sigma_Ga_As = -4.112848 ; V_S_Sstar_Sigma_Ga_As = -1.688128 ; V_S_P_Sigma_Ga_As = 2.776805 ; V_Sstar_P_Sigma_Ga_As = 3.381868 ; V_S_D_Sigma_Ga_As = -2.151852 ; V_Sstar_D_Sigma_Ga_As = -0.810997 ; V_P_P_Sigma_Ga_As = 4.034685 ; V_P_P_Pi_Ga_As = -1.275446 ; V_P_D_Sigma_Ga_As = -0.064809 ; V_P_D_Pi_Ga_As = 2.829426 ; V_D_D_Sigma_Ga_As = -1.216390 ; V_D_D_Pi_Ga_As = 2.042009 ; V_D_D_Delta_Ga_As = -1.829113 ; V_Sstar_S_Sigma_As_Ga = -1.688128 ; V_P_S_Sigma_As_Ga = 2.776805 ; V_P_Sstar_Sigma_As_Ga = 3.381868 ; V_D_S_Sigma_As_Ga = -2.151852 ; V_D_Sstar_Sigma_As_Ga = -0.810997 ; V_D_P_Sigma_As_Ga = -0.064809 ; V_D_P_Pi_As_Ga = 2.829426 ; V_S_S_Sigma_As_Ga = -1.798514 ; V_Sstar_Sstar_Sigma_As_Ga = -4.112848 ; V_S_Sstar_Sigma_As_Ga = -1.258382 ; V_S_P_Sigma_As_Ga = 3.116745 ; V_Sstar_P_Sigma_As_Ga = 1.635158 ; V_S_D_Sigma_As_Ga = -0.396407 ; V_Sstar_D_Sigma_As_Ga = -0.145161 ; V_P_P_Sigma_As_Ga = 4.034685 ; V_P_P_Pi_As_Ga = -1.275446 ; V_P_D_Sigma_As_Ga = -1.478036 ; V_P_D_Pi_As_Ga = 1.830852 ; V_D_D_Sigma_As_Ga = -1.216390 ; V_D_D_Pi_As_Ga = 2.042009 ; V_D_D_Delta_As_Ga = -1.829113 ; V_Sstar_S_Sigma_Ga_As = -1.258382 ; V_P_S_Sigma_Ga_As = 3.116745 ; V_P_Sstar_Sigma_Ga_As = 1.635158 ; V_D_S_Sigma_Ga_As = -0.396407 ; V_D_Sstar_Sigma_Ga_As = -0.145161 ; V_D_P_Sigma_Ga_As = -1.478036 ; V_D_P_Pi_Ga_As = 1.830852 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param_ref = "Feb 2014"; } group param_YaohuaTan { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; VBO = -2.541026; E_S_Ga = 2.300131 +VBO ; E_Px_Ga = 10.191361 +VBO; E_Py_Ga = 10.191361 +VBO; E_Pz_Ga = 10.191361 +VBO; E_Sstar_Ga = 16.816309 +VBO; E_Dz2_Ga = 23.676707 +VBO; E_Dxz_Ga = 23.676707 +VBO; E_Dyz_Ga = 23.676707 +VBO; E_Dxy_Ga = 23.676707 +VBO; E_Dx2~y2_Ga = 23.676707 +VBO; SO_P_Ga = 0.207028 ;// 0.103514 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_As = -6.406714 +VBO; E_Px_As = 5.251394 +VBO; E_Py_As = 5.251394 +VBO; E_Pz_As = 5.251394 +VBO; E_Sstar_As = 16.924944 +VBO; E_Dz2_As = 23.394044 +VBO; E_Dxz_As = 23.394044 +VBO; E_Dyz_As = 23.394044 +VBO; E_Dxy_As = 23.394044 +VBO; E_Dx2~y2_As = 23.394044 +VBO; SO_P_As = 0.285562 ;// 0.142781 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_Ga_As = -1.921687 ; V_Sstar_Sstar_Sigma_Ga_As = -2.099322 ; V_S_Sstar_Sigma_Ga_As = -1.627240 ; V_S_P_Sigma_Ga_As = 2.904676 ; V_Sstar_P_Sigma_Ga_As = 3.122002 ; V_S_D_Sigma_Ga_As = -2.466292 ; V_Sstar_D_Sigma_Ga_As = -0.300368 ; V_P_P_Sigma_Ga_As = 4.233383 ; V_P_P_Pi_Ga_As = -1.611621 ; V_P_D_Sigma_Ga_As = -1.900915 ; V_P_D_Pi_Ga_As = 3.529525 ; V_D_D_Sigma_Ga_As = -3.281071 ; V_D_D_Pi_Ga_As = 4.701823 ; V_D_D_Delta_Ga_As = -1.431479 ; E_P_D_Ga = 0.000000 ; V_Sstar_S_Sigma_As_Ga = -1.627240 ; V_P_S_Sigma_As_Ga = 2.904676 ; V_P_Sstar_Sigma_As_Ga = 3.122002 ; V_D_S_Sigma_As_Ga = -2.466292 ; V_D_Sstar_Sigma_As_Ga = -0.300368 ; V_D_P_Sigma_As_Ga = -1.900915 ; V_D_P_Pi_As_Ga = 3.529525 ; V_S_S_Sigma_As_Ga = -1.921687 ; V_Sstar_Sstar_Sigma_As_Ga = -2.099322 ; V_S_Sstar_Sigma_As_Ga = -0.584585 ; V_S_P_Sigma_As_Ga = 2.650821 ; V_Sstar_P_Sigma_As_Ga = 2.078103 ; V_S_D_Sigma_As_Ga = -1.458562 ; V_Sstar_D_Sigma_As_Ga = -0.298568 ; V_P_P_Sigma_As_Ga = 4.233383 ; V_P_P_Pi_As_Ga = -1.611621 ; V_P_D_Sigma_As_Ga = -2.434005 ; V_P_D_Pi_As_Ga = 2.322273 ; V_D_D_Sigma_As_Ga = -3.281071 ; V_D_D_Pi_As_Ga = 4.701823 ; V_D_D_Delta_As_Ga = -1.431479 ; E_P_D_As = 0.000000 ; V_Sstar_S_Sigma_Ga_As = -0.584585 ; V_P_S_Sigma_Ga_As = 2.650821 ; V_P_Sstar_Sigma_Ga_As = 2.078103 ; V_D_S_Sigma_Ga_As = -1.458562 ; V_D_Sstar_Sigma_Ga_As = -0.298568 ; V_D_P_Sigma_Ga_As = -2.434005 ; V_D_P_Pi_Ga_As = 2.322273 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "April 2014"; } group param_YaohuaTan_backup { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; VBO = -2.534805; E_S_Ga = 0.164573 + VBO; E_Px_Ga = 7.989856 + VBO; E_Py_Ga = 7.989856 + VBO; E_Pz_Ga = 7.989856 + VBO; E_Sstar_Ga = 33.837771 + VBO; E_Dz2_Ga = 28.788223 + VBO; E_Dxz_Ga = 28.788223 + VBO; E_Dyz_Ga = 28.788223 + VBO; E_Dxy_Ga = 28.788223 + VBO; E_Dx2~y2_Ga = 28.788223 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.19226 ;//0.096132 ; SO_D_Ga = 0; E_S_As = -6.197466 + VBO; E_Px_As = 4.864129 + VBO; E_Py_As = 4.864129 + VBO; E_Pz_As = 4.864129 + VBO; E_Sstar_As = 21.605648 + VBO; E_Dz2_As = 19.126996 + VBO; E_Dxz_As = 19.126996 + VBO; E_Dyz_As = 19.126996 + VBO; E_Dxy_As = 19.126996 + VBO; E_Dx2~y2_As = 19.126996 + VBO; SO_S_As = 0; SO_P_As = 0.270998 ;//0.135499 ; SO_D_As = 0; V_S_S_Sigma_Ga_As = -1.713986 ; V_Sstar_Sstar_Sigma_Ga_As = -1.230701 ; V_S_Sstar_Sigma_Ga_As = -0.292127 ; V_S_P_Sigma_Ga_As = 2.695292 ; V_Sstar_P_Sigma_Ga_As = 0.496335 ; V_S_D_Sigma_Ga_As = -2.172808 ; V_Sstar_D_Sigma_Ga_As = -0.312621 ; V_P_P_Sigma_Ga_As = 3.764469 ; V_P_P_Pi_Ga_As = -1.246573 ; V_P_D_Sigma_Ga_As = -1.526871 ; V_P_D_Pi_Ga_As = 2.537687 ; V_D_D_Sigma_Ga_As = -1.766816 ; V_D_D_Pi_Ga_As = 3.560767 ; V_D_D_Delta_Ga_As = -2.655577 ; V_Sstar_S_Sigma_As_Ga = -0.292127 ; V_P_S_Sigma_As_Ga = 2.695292 ; V_P_Sstar_Sigma_As_Ga = 0.496335 ; V_D_S_Sigma_As_Ga = -2.172808 ; V_D_Sstar_Sigma_As_Ga = -0.312621 ; V_D_P_Sigma_As_Ga = -1.526871 ; V_D_P_Pi_As_Ga = 2.537687 ; V_S_S_Sigma_As_Ga = -1.713986 ; V_Sstar_Sstar_Sigma_As_Ga = -1.230701 ; V_S_Sstar_Sigma_As_Ga = -2.021476 ; V_S_P_Sigma_As_Ga = 2.638813 ; V_Sstar_P_Sigma_As_Ga = 2.833563 ; V_S_D_Sigma_As_Ga = -1.343591 ; V_Sstar_D_Sigma_As_Ga = -1.497033 ; V_P_P_Sigma_As_Ga = 3.764469 ; V_P_P_Pi_As_Ga = -1.246573 ; V_P_D_Sigma_As_Ga = -0.944325 ; V_P_D_Pi_As_Ga = 2.851665 ; V_D_D_Sigma_As_Ga = -1.766816 ; V_D_D_Pi_As_Ga = 3.560767 ; V_D_D_Delta_As_Ga = -2.655577 ; V_Sstar_S_Sigma_Ga_As = -2.021476 ; V_P_S_Sigma_Ga_As = 2.638813 ; V_P_Sstar_Sigma_Ga_As = 2.833563 ; V_D_S_Sigma_Ga_As = -1.343591 ; V_D_Sstar_Sigma_Ga_As = -1.497033 ; V_D_P_Sigma_Ga_As = -0.944325 ; V_D_P_Pi_Ga_As = 2.851665 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } group param_Klimeck { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; rule[$param$_In_As] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_In_As; rule[$param$_As_In] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_In; rule[$param$_In_H] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_In_H; rule[$param$_H_In] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_H_In; rule[$param$_Ga_As56Sb] = 0.56*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As + 0.44*GaSb:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_Sb; VBO = 0.003; E_S_GaAs = -6.0*V_S_S_Sigma_GaAs_GaAs + GaAs:Bands:BandEdge:Ec; E_S_Ga = -0.24119 + VBO; E_Px_Ga = 6.70776 + VBO; E_Py_Ga = 6.70776 + VBO; E_Pz_Ga = 6.70776 + VBO; E_Sstar_Ga = 22.66352 + VBO; E_Dxy_Ga = 12.74846 + VBO; E_Dyz_Ga = 12.74846 + VBO; E_Dz2_Ga = 12.74846 + VBO; E_Dxz_Ga = 12.74846 + VBO; E_Dx2~y2_Ga = 12.74846 + VBO; // SO_S_Ga = 0; // SO_P_Ga = 0.04358; // SO_D_Ga = 0; E_S_As = -5.50042 + VBO; E_Px_As = 4.15107 + VBO; E_Py_As = 4.15107 + VBO; E_Pz_As = 4.15107 + VBO; E_Sstar_As = 19.71059 + VBO; E_Dxy_As = 13.03169 + VBO; E_Dyz_As = 13.03169 + VBO; E_Dz2_As = 13.03169 + VBO; E_Dxz_As = 13.03169 + VBO; E_Dx2~y2_As = 13.03169 + VBO; // SO_S_As = 0; // SO_P_As = 0.34468; // SO_D_As = 0; E_S_In = -0.58193 + VBO; E_Px_In = 6.97163 + VBO; E_Py_In = 6.97163 + VBO; E_Pz_In = 6.97163 + VBO; E_Sstar_In = 19.94138 + VBO; E_Dxy_In = 13.30709 + VBO; E_Dyz_In = 13.30709 + VBO; E_Dz2_In = 13.30709 + VBO; E_Dxz_In = 13.30709 + VBO; E_Dx2~y2_In = 13.30709 + VBO; V_S_P_Sigma_Ga_As = 2.96032; V_S_P_Sigma_As_Ga = 2.66493; V_P_D_Sigma_Ga_As = -1.88964; V_P_D_Sigma_As_Ga = -1.87428; V_Sstar_P_Sigma_Ga_As = 1.02755; V_Sstar_P_Sigma_As_Ga = 1.9765; V_S_D_Sigma_Ga_As = -2.32059; V_S_D_Sigma_As_Ga = -2.58357;//CMES //V_S_D_Sigma_As_Ga = -2.6094;//PRB 66,125207 (2002) V_P_D_Pi_Ga_As = 2.54913; V_P_D_Pi_As_Ga = 2.52926; //V_Sstar_D_Sigma_Ga_As = -0.13324;//PRB 66,125207 (2002) V_Sstar_D_Sigma_Ga_As = 0.13324;//CMES and wrong V_Sstar_D_Sigma_As_Ga = -0.6282; V_S_S_Sigma_As_Ga = -1.64508; V_S_S_Sigma_Ga_As = V_S_S_Sigma_As_Ga ; V_Sstar_S_Sigma_As_Ga = -2.20777; V_S_Sstar_Sigma_Ga_As = V_Sstar_S_Sigma_As_Ga ; V_S_Sstar_Sigma_As_Ga = -1.31491; V_Sstar_S_Sigma_Ga_As = V_S_Sstar_Sigma_As_Ga ; V_Sstar_Sstar_Sigma_As_Ga = -3.6772;//CMES V_Sstar_Sstar_Sigma_Ga_As = V_Sstar_Sstar_Sigma_As_Ga ; //V_Sstar_Sstar_Sigma_As_Ga = -3.70455;//PRB 66,125207 (2002) V_P_P_Sigma_As_Ga = 4.1508; V_P_P_Sigma_Ga_As = V_P_P_Sigma_As_Ga ; V_P_P_Pi_As_Ga = -1.42744; V_P_P_Pi_Ga_As = V_P_P_Pi_As_Ga ; V_D_D_Sigma_As_Ga = -1.26996; V_D_D_Sigma_Ga_As = V_D_D_Sigma_As_Ga ; V_D_D_Pi_As_Ga = 2.50536; V_D_D_Pi_Ga_As = V_D_D_Pi_As_Ga ; V_D_D_Delta_As_Ga = -0.85174; V_D_D_Delta_Ga_As = V_D_D_Delta_As_Ga ; //passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsKlimeck:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; //param_ref = "Klimeck et al., CMES 3, 601-642 (2002)"; param_ref = "Boykin et al., PRB 66, 125207 (2002)"; strain_exponent_V_S_S_Sigma_As_Ga = 2.060010; strain_exponent_V_S_P_Sigma_As_Ga = 1.384980; strain_exponent_V_S_P_Sigma_Ga_As = 1.384980; strain_exponent_V_Sstar_S_Sigma_As_Ga = 0.0; strain_exponent_V_S_Sstar_Sigma_As_Ga = 0.0; strain_exponent_V_Sstar_Sstar_Sigma_As_Ga = 0.212660; strain_exponent_V_S_D_Sigma_Ga_As = 1.898890; strain_exponent_V_S_D_Sigma_As_Ga = 1.898890; strain_exponent_V_P_P_Sigma_As_Ga = 2.684970; strain_exponent_V_P_P_Pi_As_Ga = 1.314050; strain_exponent_V_Sstar_P_Sigma_As_Ga = 1.399300; strain_exponent_V_Sstar_P_Sigma_Ga_As = 1.399300; strain_exponent_V_Sstar_D_Sigma_Ga_As = 1.785400; strain_exponent_V_Sstar_D_Sigma_As_Ga = 1.785400; strain_exponent_V_P_D_Sigma_Ga_As = 1.812350; strain_exponent_V_P_D_Sigma_As_Ga = 1.812350; strain_exponent_V_P_D_Pi_Ga_As = 2.379640; strain_exponent_V_P_D_Pi_As_Ga = 2.379640; strain_exponent_V_D_D_Sigma_As_Ga = 1.724430; strain_exponent_V_D_D_Pi_As_Ga = 1.972530; strain_exponent_V_D_D_Delta_As_Ga = 1.896720; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_As_Ga = 0.486090; strain_constant_C_S_S_As_Ga = 0.586960; strain_constant_C_Sstar_S_As_Ga = 0.889210; strain_constant_C_S_Sstar_As_Ga = 0.770950; strain_constant_C_S_Sstar_Ga_As = strain_constant_C_Sstar_S_As_Ga; strain_constant_C_S_P_As_Ga = 0.759790; strain_constant_C_S_P_Ga_As = 1.458910; strain_constant_C_Sstar_P_As_Ga = 0.810790; strain_constant_C_Sstar_P_Ga_As = 1.212020; strain_constant_C_S_D_As_Ga = 1.070150; strain_constant_C_S_D_Ga_As = 0.580530; strain_constant_C_Sstar_D_As_Ga = 1.032560; strain_constant_C_Sstar_D_Ga_As = 1.323850; strain_constant_C_P_P_As_Ga = 2.0; strain_constant_C_P_D_As_Ga = 1.613500; strain_constant_C_P_D_Ga_As = 1.500000; strain_constant_C_D_D_As_Ga = 1.262620; Al = AlInAs:x; In = 1.0-Al; E_S_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_Al; E_Px_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_Al; E_Py_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_Al; E_Pz_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_Al; E_Sstar_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_Al; E_Dxy_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_Al; E_Dyz_AlIn = E_Dxy_AlIn; E_Dz2_AlIn = E_Dxy_AlIn; E_Dxz_AlIn = E_Dxy_AlIn; E_Dx2~y2_AlIn = E_Dxy_AlIn; V_S_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; V_Sstar_S_Sigma_AlIn_H = -0; V_S_Sstar_Sigma_H_AlIn = -0; } // end param_Klimeck group param_InAs { // copied from InAs Klimeck - needed for no-common-atom interfaces //V_S_P_Sigma_Ga_As = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_In_As; V_S_P_Sigma_Ga_As = 2.80936; V_S_P_Sigma_As_Ga = 2.59823; V_P_D_Sigma_Ga_As = -1.97842; V_P_D_Sigma_As_Ga = -1.73141; V_Sstar_P_Sigma_Ga_As = 0.93734; V_Sstar_P_Sigma_As_Ga = 2.06766; V_S_D_Sigma_Ga_As = -2.29309; V_S_D_Sigma_As_Ga = -2.26837; V_P_D_Pi_Ga_As = 2.45602; V_P_D_Pi_As_Ga = 2.18886; V_Sstar_D_Sigma_Ga_As = -0.48899; V_Sstar_D_Sigma_As_Ga = -0.89937; V_S_S_Sigma_As_Ga = -1.69435; V_Sstar_S_Sigma_As_Ga = -2.42674; V_S_Sstar_Sigma_As_Ga = -1.15987; V_Sstar_Sstar_Sigma_As_Ga = -4.21045; V_P_P_Sigma_As_Ga = 4.31064; V_P_P_Pi_As_Ga = -1.28895; V_D_D_Sigma_As_Ga = -1.58461; V_D_D_Pi_As_Ga = 2.71793; V_D_D_Delta_As_Ga = -0.50509; } param_H = [-5.98190 3.58200 -0.40280 6.38530 19.42200 19.42200 13.10230 13.10230 0.18240 0.04080 -1.61870 -3.67610 -1.99270 -1.56480 2.49120 2.93820 2.18350 2.20860 -2.73330 -2.40950 -0.69060 -0.64860 4.40940 -1.45720 -1.78110 -1.80020 1.78210 2.07090 -1.14090 2.20300 -1.97700 0.56532 ]; param_H_ref = "Sa Px,y,za Sc Px,y,zc STc STa Dc's Da's Lambdaa Lambdac V_S_S V_SS_SS V_Sc_SSa V_Sa_SSc V_Sa_Pc V_Sc_Pa V_SSa_Pc V_SSc_Pa V_Sa_Dc V_Sc_Da SSa_Dc SSc_Da P_P_Sigma P_P_Pi Pa_Dc_Sigma Pc_Da_Sigma Pa_Dc_Pi Pc_Da_Pi D_D_Sigma D_D_Pi D_D_Del Latt"; param = cp_4to1(param_H,a_ratio_p,a_ratio_p,a_ratio_z); param_ref = "Jancu Beltram PRB"; strain = [0.0 0.0 3.64 3.582 2.045 4.126 1.954 1.712 1.827 1.651 0.0 2.0 2.0 2.0 2.0 27.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 27.0]; strain_ref = "Beltram"; unstrnd_cubic_cell_length = 0.56532; unstrnd_cubic_cell_length_ref = "same as param entry"; Ev_offset = 0.0; par_BandEdge = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kx,ky,strain); // par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); a_z = a_ratio_z*unstrnd_cubic_cell_length; a_xy = a_ratio_p*unstrnd_cubic_cell_length; Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); X_all = mb2_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb2_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb2_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_diff_kz = mb3_GXL_rel(param,Ev_offset,par_BandEdge,Misc:Ec_ind,1.0); Edge_diff_kx = mb3_GXL_rel(param,Ev_offset,par_BandEdge,Misc:Ec_ind,100.0); // Strain_all = mb2_strain_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind,strain,GaAs:Lattice:c_elastic); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L_Delta = mb_E_kz_L_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_L_Delta = mb_E_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,Misc:Ec_ind); mlong_kz_L_Delta = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); mtran_kz_L_Delta = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); kz_K_Delta = mb_E_kz_K_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_K_Delta = mb_E_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,Misc:Ec_ind); mlong_kz_K_Delta = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); mtran_kz_K_Delta = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); par_BandEdge_111 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0,strain); // par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0,strain); // par_BandEdge_101 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5,strain); // par_BandEdge_011 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5,strain); // par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*GaAs:Lattice:c12/GaAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } //param_set = param_Jancu; param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; VBO = 0.0; E_S_Ga = -0.4028 + VBO; E_Px_Ga = 6.3853 + VBO; E_Py_Ga = 6.3853 + VBO; E_Pz_Ga = 6.3853 + VBO; E_Sstar_Ga = 19.422 + VBO; E_Dxy_Ga = 13.1023 + VBO; E_Dyz_Ga = 13.1023 + VBO; E_Dz2_Ga = 13.1023 + VBO; E_Dxz_Ga = 13.1023 + VBO; E_Dx2~y2_Ga = 13.1023 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.0816; SO_D_Ga = 0; E_S_As = -5.9819 + VBO; E_Px_As = 3.582 + VBO; E_Py_As = 3.582 + VBO; E_Pz_As = 3.582 + VBO; E_Sstar_As = 19.422 + VBO; E_Dxy_As = 13.1023 + VBO; E_Dyz_As = 13.1023 + VBO; E_Dz2_As = 13.1023 + VBO; E_Dxz_As = 13.1023 + VBO; E_Dx2~y2_As = 13.1023 + VBO; SO_S_As = 0; SO_P_As = 0.3648; SO_D_As = 0; V_S_P_Sigma_Ga_As = 2.9382; V_S_P_Sigma_As_Ga = 2.4912; V_P_D_Sigma_Ga_As = -1.8002; V_P_D_Sigma_As_Ga = -1.7811; V_Sstar_P_Sigma_Ga_As = 2.2086; V_Sstar_P_Sigma_As_Ga = 2.1835; V_S_D_Sigma_Ga_As = -2.4095; V_S_D_Sigma_As_Ga = -2.7333; V_P_D_Pi_Ga_As = 2.0709; V_P_D_Pi_As_Ga = 1.7821; V_Sstar_D_Sigma_Ga_As = -0.6486; V_Sstar_D_Sigma_As_Ga = -0.6906; V_S_S_Sigma_As_Ga = -1.6187; V_Sstar_S_Sigma_As_Ga = -1.9927; V_S_Sstar_Sigma_As_Ga = -1.5648; V_Sstar_Sstar_Sigma_As_Ga = -3.6761; V_P_P_Sigma_As_Ga = 4.4094; V_P_P_Pi_As_Ga = -1.4572; V_D_D_Sigma_As_Ga = -1.1409; V_D_D_Pi_As_Ga = 2.203; V_D_D_Delta_As_Ga = -1.977; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_GaAs_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan"; VBO = 0; E_shift = -2.629788; E_S_Ga = 1.026566+ E_shift + VBO; E_Px_Ga = 7.375684+ E_shift + VBO; E_Py_Ga = 7.375684+ E_shift + VBO; E_Pz_Ga = 7.375684+ E_shift + VBO; E_Sstar_Ga = 26.260254+ E_shift + VBO; E_Dz2_Ga = 17.437374+ E_shift + VBO; E_Dxz_Ga = 17.437374+ E_shift + VBO; E_Dyz_Ga = 17.437374+ E_shift + VBO; E_Dxy_Ga = 17.437374+ E_shift + VBO; E_Dx2~y2_Ga = 17.437374+ E_shift + VBO; SO_P_Ga = 0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_As = -5.433970+ E_shift + VBO; E_Px_As = 5.756629+ E_shift + VBO; E_Py_As = 5.756629+ E_shift + VBO; E_Pz_As = 5.756629+ E_shift + VBO; E_Sstar_As = 24.560653+ E_shift + VBO; E_Dz2_As = 15.770786+ E_shift + VBO; E_Dxz_As = 15.770786+ E_shift + VBO; E_Dyz_As = 15.770786+ E_shift + VBO; E_Dxy_As = 15.770786+ E_shift + VBO; E_Dx2~y2_As = 15.770786+ E_shift + VBO; SO_P_As = 0.388348 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_Ga_As = -1.798514 ; V_Sstar_Sstar_Sigma_Ga_As = -4.112848 ; V_S_Sstar_Sigma_Ga_As = -1.688128 ; V_S_P_Sigma_Ga_As = 2.776805 ; V_Sstar_P_Sigma_Ga_As = 3.381868 ; V_S_D_Sigma_Ga_As = -2.151852 ; V_Sstar_D_Sigma_Ga_As = -0.810997 ; V_P_P_Sigma_Ga_As = 4.034685 ; V_P_P_Pi_Ga_As = -1.275446 ; V_P_D_Sigma_Ga_As = -0.064809 ; V_P_D_Pi_Ga_As = 2.829426 ; V_D_D_Sigma_Ga_As = -1.216390 ; V_D_D_Pi_Ga_As = 2.042009 ; V_D_D_Delta_Ga_As = -1.829113 ; V_Sstar_S_Sigma_As_Ga = -1.688128 ; V_P_S_Sigma_As_Ga = 2.776805 ; V_P_Sstar_Sigma_As_Ga = 3.381868 ; V_D_S_Sigma_As_Ga = -2.151852 ; V_D_Sstar_Sigma_As_Ga = -0.810997 ; V_D_P_Sigma_As_Ga = -0.064809 ; V_D_P_Pi_As_Ga = 2.829426 ; V_S_S_Sigma_As_Ga = -1.798514 ; V_Sstar_Sstar_Sigma_As_Ga = -4.112848 ; V_S_Sstar_Sigma_As_Ga = -1.258382 ; V_S_P_Sigma_As_Ga = 3.116745 ; V_Sstar_P_Sigma_As_Ga = 1.635158 ; V_S_D_Sigma_As_Ga = -0.396407 ; V_Sstar_D_Sigma_As_Ga = -0.145161 ; V_P_P_Sigma_As_Ga = 4.034685 ; V_P_P_Pi_As_Ga = -1.275446 ; V_P_D_Sigma_As_Ga = -1.478036 ; V_P_D_Pi_As_Ga = 1.830852 ; V_D_D_Sigma_As_Ga = -1.216390 ; V_D_D_Pi_As_Ga = 2.042009 ; V_D_D_Delta_As_Ga = -1.829113 ; V_Sstar_S_Sigma_Ga_As = -1.258382 ; V_P_S_Sigma_Ga_As = 3.116745 ; V_P_Sstar_Sigma_Ga_As = 1.635158 ; V_D_S_Sigma_Ga_As = -0.396407 ; V_D_Sstar_Sigma_Ga_As = -0.145161 ; V_D_P_Sigma_Ga_As = -1.478036 ; V_D_P_Pi_Ga_As = 1.830852 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param_ref = "Feb 2014"; } group param_YaohuaTan { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; VBO = -2.541026; E_S_Ga = 2.300131 +VBO ; E_Px_Ga = 10.191361 +VBO; E_Py_Ga = 10.191361 +VBO; E_Pz_Ga = 10.191361 +VBO; E_Sstar_Ga = 16.816309 +VBO; E_Dz2_Ga = 23.676707 +VBO; E_Dxz_Ga = 23.676707 +VBO; E_Dyz_Ga = 23.676707 +VBO; E_Dxy_Ga = 23.676707 +VBO; E_Dx2~y2_Ga = 23.676707 +VBO; SO_P_Ga = 0.207028 ;// 0.103514 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_As = -6.406714 +VBO; E_Px_As = 5.251394 +VBO; E_Py_As = 5.251394 +VBO; E_Pz_As = 5.251394 +VBO; E_Sstar_As = 16.924944 +VBO; E_Dz2_As = 23.394044 +VBO; E_Dxz_As = 23.394044 +VBO; E_Dyz_As = 23.394044 +VBO; E_Dxy_As = 23.394044 +VBO; E_Dx2~y2_As = 23.394044 +VBO; SO_P_As = 0.285562 ;// 0.142781 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_Ga_As = -1.921687 ; V_Sstar_Sstar_Sigma_Ga_As = -2.099322 ; V_S_Sstar_Sigma_Ga_As = -1.627240 ; V_S_P_Sigma_Ga_As = 2.904676 ; V_Sstar_P_Sigma_Ga_As = 3.122002 ; V_S_D_Sigma_Ga_As = -2.466292 ; V_Sstar_D_Sigma_Ga_As = -0.300368 ; V_P_P_Sigma_Ga_As = 4.233383 ; V_P_P_Pi_Ga_As = -1.611621 ; V_P_D_Sigma_Ga_As = -1.900915 ; V_P_D_Pi_Ga_As = 3.529525 ; V_D_D_Sigma_Ga_As = -3.281071 ; V_D_D_Pi_Ga_As = 4.701823 ; V_D_D_Delta_Ga_As = -1.431479 ; E_P_D_Ga = 0.000000 ; V_Sstar_S_Sigma_As_Ga = -1.627240 ; V_P_S_Sigma_As_Ga = 2.904676 ; V_P_Sstar_Sigma_As_Ga = 3.122002 ; V_D_S_Sigma_As_Ga = -2.466292 ; V_D_Sstar_Sigma_As_Ga = -0.300368 ; V_D_P_Sigma_As_Ga = -1.900915 ; V_D_P_Pi_As_Ga = 3.529525 ; V_S_S_Sigma_As_Ga = -1.921687 ; V_Sstar_Sstar_Sigma_As_Ga = -2.099322 ; V_S_Sstar_Sigma_As_Ga = -0.584585 ; V_S_P_Sigma_As_Ga = 2.650821 ; V_Sstar_P_Sigma_As_Ga = 2.078103 ; V_S_D_Sigma_As_Ga = -1.458562 ; V_Sstar_D_Sigma_As_Ga = -0.298568 ; V_P_P_Sigma_As_Ga = 4.233383 ; V_P_P_Pi_As_Ga = -1.611621 ; V_P_D_Sigma_As_Ga = -2.434005 ; V_P_D_Pi_As_Ga = 2.322273 ; V_D_D_Sigma_As_Ga = -3.281071 ; V_D_D_Pi_As_Ga = 4.701823 ; V_D_D_Delta_As_Ga = -1.431479 ; E_P_D_As = 0.000000 ; V_Sstar_S_Sigma_Ga_As = -0.584585 ; V_P_S_Sigma_Ga_As = 2.650821 ; V_P_Sstar_Sigma_Ga_As = 2.078103 ; V_D_S_Sigma_Ga_As = -1.458562 ; V_D_Sstar_Sigma_Ga_As = -0.298568 ; V_D_P_Sigma_Ga_As = -2.434005 ; V_D_P_Pi_Ga_As = 2.322273 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "April 2014"; } group param_YaohuaTan_backup { rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Al; VBO = -2.534805; E_S_Ga = 0.164573 + VBO; E_Px_Ga = 7.989856 + VBO; E_Py_Ga = 7.989856 + VBO; E_Pz_Ga = 7.989856 + VBO; E_Sstar_Ga = 33.837771 + VBO; E_Dz2_Ga = 28.788223 + VBO; E_Dxz_Ga = 28.788223 + VBO; E_Dyz_Ga = 28.788223 + VBO; E_Dxy_Ga = 28.788223 + VBO; E_Dx2~y2_Ga = 28.788223 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.19226 ;//0.096132 ; SO_D_Ga = 0; E_S_As = -6.197466 + VBO; E_Px_As = 4.864129 + VBO; E_Py_As = 4.864129 + VBO; E_Pz_As = 4.864129 + VBO; E_Sstar_As = 21.605648 + VBO; E_Dz2_As = 19.126996 + VBO; E_Dxz_As = 19.126996 + VBO; E_Dyz_As = 19.126996 + VBO; E_Dxy_As = 19.126996 + VBO; E_Dx2~y2_As = 19.126996 + VBO; SO_S_As = 0; SO_P_As = 0.270998 ;//0.135499 ; SO_D_As = 0; V_S_S_Sigma_Ga_As = -1.713986 ; V_Sstar_Sstar_Sigma_Ga_As = -1.230701 ; V_S_Sstar_Sigma_Ga_As = -0.292127 ; V_S_P_Sigma_Ga_As = 2.695292 ; V_Sstar_P_Sigma_Ga_As = 0.496335 ; V_S_D_Sigma_Ga_As = -2.172808 ; V_Sstar_D_Sigma_Ga_As = -0.312621 ; V_P_P_Sigma_Ga_As = 3.764469 ; V_P_P_Pi_Ga_As = -1.246573 ; V_P_D_Sigma_Ga_As = -1.526871 ; V_P_D_Pi_Ga_As = 2.537687 ; V_D_D_Sigma_Ga_As = -1.766816 ; V_D_D_Pi_Ga_As = 3.560767 ; V_D_D_Delta_Ga_As = -2.655577 ; V_Sstar_S_Sigma_As_Ga = -0.292127 ; V_P_S_Sigma_As_Ga = 2.695292 ; V_P_Sstar_Sigma_As_Ga = 0.496335 ; V_D_S_Sigma_As_Ga = -2.172808 ; V_D_Sstar_Sigma_As_Ga = -0.312621 ; V_D_P_Sigma_As_Ga = -1.526871 ; V_D_P_Pi_As_Ga = 2.537687 ; V_S_S_Sigma_As_Ga = -1.713986 ; V_Sstar_Sstar_Sigma_As_Ga = -1.230701 ; V_S_Sstar_Sigma_As_Ga = -2.021476 ; V_S_P_Sigma_As_Ga = 2.638813 ; V_Sstar_P_Sigma_As_Ga = 2.833563 ; V_S_D_Sigma_As_Ga = -1.343591 ; V_Sstar_D_Sigma_As_Ga = -1.497033 ; V_P_P_Sigma_As_Ga = 3.764469 ; V_P_P_Pi_As_Ga = -1.246573 ; V_P_D_Sigma_As_Ga = -0.944325 ; V_P_D_Pi_As_Ga = 2.851665 ; V_D_D_Sigma_As_Ga = -1.766816 ; V_D_D_Pi_As_Ga = 3.560767 ; V_D_D_Delta_As_Ga = -2.655577 ; V_Sstar_S_Sigma_Ga_As = -2.021476 ; V_P_S_Sigma_Ga_As = 2.638813 ; V_P_Sstar_Sigma_Ga_As = 2.833563 ; V_D_S_Sigma_Ga_As = -1.343591 ; V_D_Sstar_Sigma_Ga_As = -1.497033 ; V_D_P_Sigma_Ga_As = -0.944325 ; V_D_P_Pi_Ga_As = 2.851665 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } group param_Klimeck { rule[V_$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_As; rule[V_$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Al; rule[E_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Al; rule[V_$param$_H_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Al; rule[V_$param$_Al_H] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_H; rule[SO_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Al; rule[V_$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As; rule[V_$param$_As_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_In; rule[E_$param$_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_In; rule[V_$param$_H_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_In; rule[V_$param$_In_H] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_H; rule[SO_$param$_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_In; //defined by Daniel Mejia rule[$param$_P_GaIn] = (1-InP:x)* GaP:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_P + InP:x*InP:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_P; rule[$param$_As_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In; rule[$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[$param$_Al_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; rule[$param$_As56Sb_Ga] = 0.56*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga + 0.44*GaSb:Bands:TB:sp3d5sstar_SO:param_Hegde:$param1$_Sb_Ga; rule[$param$_Ga_As56Sb]= 0.56*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As + 0.44*GaSb:Bands:TB:sp3d5sstar_SO:param_Hegde:$param1$_Ga_Sb; VBO = 0.003; //V_S_S_Sigma_GaAs_GaAs = -Phys:hbar*Phys:hbar / (2*GaAs:Lattice:a_lattice*GaAs:Lattice:a_lattice*GaAs:Bands:BandEdge:mstar_c_dos*Phys:me0); //E_S_GaAs = -6.0*V_S_S_Sigma_GaAs_GaAs + GaAs:Bands:BandEdge:Ec; E_S_Ga = -0.24119 + VBO; E_Px_Ga = 6.70776 + VBO; E_Py_Ga = 6.70776 + VBO; E_Pz_Ga = 6.70776 + VBO; E_Sstar_Ga = 22.66352 + VBO; E_Dxy_Ga = 12.74846 + VBO; E_Dyz_Ga = 12.74846 + VBO; E_Dz2_Ga = 12.74846 + VBO; E_Dxz_Ga = 12.74846 + VBO; E_Dx2~y2_Ga = 12.74846 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.04358; SO_D_Ga = 0; E_S_As = -5.50042 + VBO; E_Px_As = 4.15107 + VBO; E_Py_As = 4.15107 + VBO; E_Pz_As = 4.15107 + VBO; E_Sstar_As = 19.71059 + VBO; E_Dxy_As = 13.03169 + VBO; E_Dyz_As = 13.03169 + VBO; E_Dz2_As = 13.03169 + VBO; E_Dxz_As = 13.03169 + VBO; E_Dx2~y2_As = 13.03169 + VBO; SO_S_As = 0; SO_P_As = 0.34468; SO_D_As = 0; V_S_P_Sigma_Ga_As = 2.96032; V_S_P_Sigma_As_Ga = 2.66493; V_P_D_Sigma_Ga_As = -1.88964; V_P_D_Sigma_As_Ga = -1.87428; V_Sstar_P_Sigma_Ga_As = 1.02755; V_Sstar_P_Sigma_As_Ga = 1.9765; V_S_D_Sigma_Ga_As = -2.32059; V_S_D_Sigma_As_Ga = -2.58357;//CMES //V_S_D_Sigma_As_Ga = -2.6094;//PRB 66,125207 (2002) V_P_D_Pi_Ga_As = 2.54913; V_P_D_Pi_As_Ga = 2.52926; //V_Sstar_D_Sigma_Ga_As = -0.13324;//PRB 66,125207 (2002) V_Sstar_D_Sigma_Ga_As = 0.13324;//CMES and wrong V_Sstar_D_Sigma_As_Ga = -0.6282; V_S_S_Sigma_As_Ga = -1.64508; V_S_S_Sigma_Ga_As = -1.64508; V_Sstar_S_Sigma_As_Ga = -2.20777; V_Sstar_S_Sigma_Ga_As = -2.20777; V_S_Sstar_Sigma_As_Ga = -1.31491; V_S_Sstar_Sigma_Ga_As = -1.31491; V_Sstar_Sstar_Sigma_As_Ga = -3.6772;//CMES V_Sstar_Sstar_Sigma_Ga_As = -3.6772;//CMES //V_Sstar_Sstar_Sigma_As_Ga = -3.70455;//PRB 66,125207 (2002) V_P_P_Sigma_As_Ga = 4.1508; V_P_P_Sigma_Ga_As = 4.1508; V_P_P_Pi_As_Ga = -1.42744; V_P_P_Pi_Ga_As = -1.42744; V_D_D_Sigma_As_Ga = -1.26996; V_D_D_Sigma_Ga_As = -1.26996; V_D_D_Pi_As_Ga = 2.50536; V_D_D_Delta_As_Ga = -0.85174; V_D_D_Pi_Ga_As = 2.50536; V_D_D_Delta_Ga_As = -0.85174; //passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_As E_Px_As E_Sstar_Ga E_Sstar_As E_Dxy_Ga E_Dx_As SO_P_Ga SO_P_As V_S_S_Sigma_As_Ga V_Sstar_Sstar_Sigma_As_Ga V_Sstar_S_Sigma_As_Ga V_S_Sstar_Sigma_As_Ga V_S_P_Sigma_Ga_As V_S_P_Sigma_As_Ga V_Sstar_P_Sigma_Ga_As V_Sstar_P_Sigma_As_Ga V_S_D_Sigma_Ga_As V_S_D_Sigma_As_Ga V_Sstar_D_Sigma_Ga_As V_Sstar_D_Sigma_As_Ga V_P_P_Sigma_As_Ga V_P_P_Pi_As_Ga V_P_D_Sigma_Ga_As V_P_D_Sigma_As_Ga V_P_D_Pi_Ga_As V_P_D_Pi_As_Ga V_D_D_Sigma_As_Ga V_D_D_Pi_As_Ga V_D_D_Delta_As_Ga GaAsKlimeck:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; //param_ref = "Klimeck et al., CMES 3, 601-642 (2002)"; param_ref = "Boykin et al., PRB 66, 125207 (2002)"; strain_exponent_V_S_S_Sigma_As_Ga = 2.060010; strain_exponent_V_S_S_Sigma_Ga_As = 2.060010; strain_exponent_V_S_P_Sigma_As_Ga = 1.384980; strain_exponent_V_S_P_Sigma_Ga_As = 1.384980; strain_exponent_V_Sstar_S_Sigma_As_Ga = 0.0; strain_exponent_V_Sstar_S_Sigma_Ga_As = 0.0; strain_exponent_V_S_Sstar_Sigma_Ga_As = 0.0; strain_exponent_V_S_Sstar_Sigma_As_Ga = 0.0; strain_exponent_V_Sstar_Sstar_Sigma_As_Ga = 0.212660; strain_exponent_V_Sstar_Sstar_Sigma_Ga_As = 0.212660; strain_exponent_V_S_D_Sigma_Ga_As = 1.898890; strain_exponent_V_S_D_Sigma_As_Ga = 1.898890; strain_exponent_V_P_P_Sigma_As_Ga = 2.684970; strain_exponent_V_P_P_Sigma_Ga_As = 2.684970; strain_exponent_V_P_P_Pi_As_Ga = 1.314050; strain_exponent_V_P_P_Pi_Ga_As = 1.314050; strain_exponent_V_Sstar_P_Sigma_As_Ga = 1.399300; strain_exponent_V_Sstar_P_Sigma_Ga_As = 1.399300; strain_exponent_V_Sstar_D_Sigma_Ga_As = 1.785400; strain_exponent_V_Sstar_D_Sigma_As_Ga = 1.785400; strain_exponent_V_P_D_Sigma_Ga_As = 1.812350; strain_exponent_V_P_D_Sigma_As_Ga = 1.812350; strain_exponent_V_P_D_Pi_Ga_As = 2.379640; strain_exponent_V_P_D_Pi_As_Ga = 2.379640; strain_exponent_V_D_D_Sigma_As_Ga = 1.724430; strain_exponent_V_D_D_Sigma_Ga_As = 1.724430; strain_exponent_V_D_D_Pi_As_Ga = 1.972530; strain_exponent_V_D_D_Delta_As_Ga = 1.896720; strain_exponent_V_D_D_Pi_Ga_As = 1.972530; strain_exponent_V_D_D_Delta_Ga_As = 1.896720; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_As_Ga = 0.486090; strain_constant_C_Sstar_Sstar_Ga_As = 0.486090; strain_constant_C_S_S_As_Ga = 0.586960; strain_constant_C_S_S_Ga_As = 0.586960; strain_constant_C_Sstar_S_As_Ga = 0.889210; strain_constant_C_Sstar_S_Ga_As = strain_constant_C_S_Sstar_As_Ga; strain_constant_C_S_Sstar_As_Ga = 0.770950; strain_constant_C_S_Sstar_Ga_As = strain_constant_C_Sstar_S_As_Ga; strain_constant_C_S_P_As_Ga = 0.759790; strain_constant_C_S_P_Ga_As = 1.458910; strain_constant_C_Sstar_P_As_Ga = 0.810790; strain_constant_C_Sstar_P_Ga_As = 1.212020; strain_constant_C_S_D_As_Ga = 1.070150; strain_constant_C_S_D_Ga_As = 0.580530; strain_constant_C_Sstar_D_As_Ga = 1.032560; strain_constant_C_Sstar_D_Ga_As = 1.323850; strain_constant_C_P_P_As_Ga = 2.0; strain_constant_C_P_P_Ga_As = 2.0; strain_constant_C_P_D_As_Ga = 1.613500; strain_constant_C_P_D_Ga_As = 1.500000; strain_constant_C_D_D_As_Ga = 1.262620; strain_constant_C_D_D_Ga_As = 1.262620; } // end param_Klimeck group param_InAs { // copied from InAs Klimeck - needed for no-common-atom interfaces //V_S_P_Sigma_Ga_As = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_In_As; V_S_P_Sigma_Ga_As = 2.80936; V_S_P_Sigma_As_Ga = 2.59823; V_P_D_Sigma_Ga_As = -1.97842; V_P_D_Sigma_As_Ga = -1.73141; V_Sstar_P_Sigma_Ga_As = 0.93734; V_Sstar_P_Sigma_As_Ga = 2.06766; V_S_D_Sigma_Ga_As = -2.29309; V_S_D_Sigma_As_Ga = -2.26837; V_P_D_Pi_Ga_As = 2.45602; V_P_D_Pi_As_Ga = 2.18886; V_Sstar_D_Sigma_Ga_As = -0.48899; V_Sstar_D_Sigma_As_Ga = -0.89937; V_S_S_Sigma_As_Ga = -1.69435; V_Sstar_S_Sigma_As_Ga = -2.42674; V_S_Sstar_Sigma_As_Ga = -1.15987; V_Sstar_Sstar_Sigma_As_Ga = -4.21045; V_P_P_Sigma_As_Ga = 4.31064; V_P_P_Pi_As_Ga = -1.28895; V_D_D_Sigma_As_Ga = -1.58461; V_D_D_Pi_As_Ga = 2.71793; V_D_D_Delta_As_Ga = -0.50509; } param_H = [-5.98190 3.58200 -0.40280 6.38530 19.42200 19.42200 13.10230 13.10230 0.18240 0.04080 -1.61870 -3.67610 -1.99270 -1.56480 2.49120 2.93820 2.18350 2.20860 -2.73330 -2.40950 -0.69060 -0.64860 4.40940 -1.45720 -1.78110 -1.80020 1.78210 2.07090 -1.14090 2.20300 -1.97700 0.56532 ]; param_H_ref = "Sa Px,y,za Sc Px,y,zc STc STa Dc's Da's Lambdaa Lambdac V_S_S V_SS_SS V_Sc_SSa V_Sa_SSc V_Sa_Pc V_Sc_Pa V_SSa_Pc V_SSc_Pa V_Sa_Dc V_Sc_Da SSa_Dc SSc_Da P_P_Sigma P_P_Pi Pa_Dc_Sigma Pc_Da_Sigma Pa_Dc_Pi Pc_Da_Pi D_D_Sigma D_D_Pi D_D_Del Latt"; param = cp_4to1(param_H,a_ratio_p,a_ratio_p,a_ratio_z); param_ref = "Jancu Beltram PRB"; strain = [0.0 0.0 3.64 3.582 2.045 4.126 1.954 1.712 1.827 1.651 0.0 2.0 2.0 2.0 2.0 27.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 27.0]; strain_ref = "Beltram"; unstrnd_cubic_cell_length = 0.56532; unstrnd_cubic_cell_length_ref = "same as param entry"; Ev_offset = 0.0; par_BandEdge = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kx,ky,strain); // par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); a_z = a_ratio_z*unstrnd_cubic_cell_length; a_xy = a_ratio_p*unstrnd_cubic_cell_length; Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); X_all = mb2_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb2_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb2_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_diff_kz = mb3_GXL_rel(param,Ev_offset,par_BandEdge,Misc:Ec_ind,1.0); Edge_diff_kx = mb3_GXL_rel(param,Ev_offset,par_BandEdge,Misc:Ec_ind,100.0); // Strain_all = mb2_strain_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind,strain,GaAs:Lattice:c_elastic); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass,strain); kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L_Delta = mb_E_kz_L_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_L_Delta = mb_E_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,Misc:Ec_ind); mlong_kz_L_Delta = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); mtran_kz_L_Delta = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz_L_Delta,par_mass,strain); kz_K_Delta = mb_E_kz_K_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_K_Delta = mb_E_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,Misc:Ec_ind); mlong_kz_K_Delta = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); mtran_kz_K_Delta = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz_K_Delta,par_mass,strain); par_BandEdge_111 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0,strain); // par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0,strain); // par_BandEdge_101 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5,strain); // par_BandEdge_011 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_5to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5,strain); // par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = 6.8508; luttinger_gamma2 = 2.1; luttinger_gamma3 = 2.9; Pcv = 18.0; Ev = 0; Eg = 1.414; SO_Coupling = 0.343; Ch_eff_mass = 0.067; ac = -7.17; av = 1.16; b = -1.7; d = -5.062; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band_ind = 14.0; group Misc { bandmodel = 8.0; nparam = 18; Ec_ind = 12; Ehh_ind = 10; Elh_ind = 8; Eso_ind = 6; } param1 = [0.000000 6.980000 2.250000 2.880000 1.5177 0.341000 22.700000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000]; param1_ref = "Bahder PRB v.45 p.1629"; param = cp_2to1(param1,GaAs:unit_cell); param_ref = "basic extension"; Ev_offset = 0.0; nbands = 8; par_BandEdge = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band_ind); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain{ atom_list = "(Ga,As)"; Ga_label = 0; As_label = 1; H_label = 2; bond_pair = "[(Ga,As),(As,Ga)]"; VBO = 0.0; VBO_Ga_As = -0.609; VBO_As_Ga = VBO_Ga_As; // VBO_As_Ga = (-2.436)/4; // VBO_Ga_As = (-2.436)/4; E_S_Ga = -9.268948 + VBO; E_Px_Ga = -2.621367 + VBO; E_Py_Ga = -2.621367 + VBO; E_Pz_Ga = -2.621367 + VBO; E_Sstar_Ga = 4.568518 + VBO; E_Dz2_Ga = 3.450770 + VBO; E_Dxz_Ga = 3.450770 + VBO; E_Dyz_Ga = 3.450770 + VBO; E_Dxy_Ga = 3.450770 + VBO; E_Dx2~y2_Ga = 3.450770 + VBO; SO_P_Ga = 0.049092 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_As = -14.091639 + VBO; E_Px_As = -3.454659 + VBO; E_Py_As = -3.454659 + VBO; E_Pz_As = -3.454659 + VBO; E_Sstar_As = 4.100311 + VBO; E_Dz2_As = 2.560539 + VBO; E_Dxz_As = 2.560539 + VBO; E_Dyz_As = 2.560539 + VBO; E_Dxy_As = 2.560539 + VBO; E_Dx2~y2_As = 2.560539 + VBO; SO_P_As = 0.423862 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; I_S_S_Ga_As = 2.518575 ; I_P_P_Ga_As = 2.540434 ; I_Sstar_Sstar_Ga_As = 5.795412 ; I_D_D_Ga_As = 3.128105 ; Lambda_I_S_S_Ga_As = 1.602011 ; Lambda_I_P_P_Ga_As = 1.116599 ; Lambda_I_Sstar_Sstar_Ga_As = 0.994076 ; Lambda_I_D_D_Ga_As = 1.117155 ; I_S_S_As_Ga = 2.201011 ; I_P_P_As_Ga = 2.333577 ; I_Sstar_Sstar_As_Ga = 5.327813 ; I_D_D_As_Ga = 3.199108 ; Lambda_I_S_S_As_Ga = 1.500639 ; Lambda_I_P_P_As_Ga = 1.584026 ; Lambda_I_Sstar_Sstar_As_Ga = 0.990444 ; Lambda_I_D_D_As_Ga = 1.198881 ; V_S_S_Sigma_Ga_As = -1.773739 ; V_Sstar_Sstar_Sigma_Ga_As = -4.504201 ; V_S_Sstar_Sigma_Ga_As = -1.775141 ; V_S_P_Sigma_Ga_As = 2.933687 ; V_Sstar_P_Sigma_Ga_As = 2.534344 ; V_S_D_Sigma_Ga_As = -2.007354 ; V_Sstar_D_Sigma_Ga_As = -0.296049 ; V_P_P_Sigma_Ga_As = 4.222813 ; V_P_P_Pi_Ga_As = -1.350866 ; V_P_D_Sigma_Ga_As = -1.014112 ; V_P_D_Pi_Ga_As = 2.312652 ; V_D_D_Sigma_Ga_As = -1.065710 ; V_D_D_Pi_Ga_As = 1.739905 ; V_D_D_Delta_Ga_As = -1.556672 ; V_Sstar_S_Sigma_As_Ga = -1.775141 ; V_P_S_Sigma_As_Ga = 2.933687 ; V_P_Sstar_Sigma_As_Ga = 2.534344 ; V_D_S_Sigma_As_Ga = -2.007354 ; V_D_Sstar_Sigma_As_Ga = -0.296049 ; V_D_P_Sigma_As_Ga = -1.014112 ; V_D_P_Pi_As_Ga = 2.312652 ; strain_exponent_V_S_S_Sigma_Ga_As = 1.525085 ; strain_exponent_V_Sstar_Sstar_Sigma_Ga_As = 0.629999 ; strain_exponent_V_S_Sstar_Sigma_Ga_As = 1.485505 ; strain_exponent_V_S_P_Sigma_Ga_As = 1.100389 ; strain_exponent_V_Sstar_P_Sigma_Ga_As = 0.577133 ; strain_exponent_V_S_D_Sigma_Ga_As = 1.244256 ; strain_exponent_V_Sstar_D_Sigma_Ga_As = 0.518880 ; strain_exponent_V_P_P_Sigma_Ga_As = 1.022307 ; strain_exponent_V_P_P_Pi_Ga_As = 1.347348 ; strain_exponent_V_P_D_Sigma_Ga_As = 0.491389 ; strain_exponent_V_P_D_Pi_Ga_As = 0.913344 ; strain_exponent_V_D_D_Sigma_Ga_As = 0.494103 ; strain_exponent_V_D_D_Pi_Ga_As = 1.515165 ; strain_exponent_V_D_D_Delta_Ga_As = 1.316510 ; strain_exponent_V_Sstar_S_Sigma_As_Ga = 1.485505 ; strain_exponent_V_P_S_Sigma_As_Ga = 1.100389 ; strain_exponent_V_P_Sstar_Sigma_As_Ga = 0.577133 ; strain_exponent_V_D_S_Sigma_As_Ga = 1.244256 ; strain_exponent_V_D_Sstar_Sigma_As_Ga = 0.518880 ; strain_exponent_V_D_P_Sigma_As_Ga = 0.491389 ; strain_exponent_V_D_P_Pi_As_Ga = 0.913344 ; V_S_S_Sigma_As_Ga = -1.773739 ; V_Sstar_Sstar_Sigma_As_Ga = -4.504201 ; V_S_Sstar_Sigma_As_Ga = -1.260120 ; V_S_P_Sigma_As_Ga = 2.934909 ; V_Sstar_P_Sigma_As_Ga = 2.545400 ; V_S_D_Sigma_As_Ga = -1.853427 ; V_Sstar_D_Sigma_As_Ga = -0.569267 ; V_P_P_Sigma_As_Ga = 4.222813 ; V_P_P_Pi_As_Ga = -1.350866 ; V_P_D_Sigma_As_Ga = -1.005259 ; V_P_D_Pi_As_Ga = 2.302475 ; V_D_D_Sigma_As_Ga = -1.065710 ; V_D_D_Pi_As_Ga = 1.739905 ; V_D_D_Delta_As_Ga = -1.556672 ; V_Sstar_S_Sigma_Ga_As = -1.260120 ; V_P_S_Sigma_Ga_As = 2.934909 ; V_P_Sstar_Sigma_Ga_As = 2.545400 ; V_D_S_Sigma_Ga_As = -1.853427 ; V_D_Sstar_Sigma_Ga_As = -0.569267 ; V_D_P_Sigma_Ga_As = -1.005259 ; V_D_P_Pi_Ga_As = 2.302475 ; strain_exponent_V_S_S_Sigma_As_Ga = 1.525085 ; strain_exponent_V_Sstar_Sstar_Sigma_As_Ga = 0.629999 ; strain_exponent_V_S_Sstar_Sigma_As_Ga = 1.307625 ; strain_exponent_V_S_P_Sigma_As_Ga = 1.038195 ; strain_exponent_V_Sstar_P_Sigma_As_Ga = 0.495018 ; strain_exponent_V_S_D_Sigma_As_Ga = 1.601334 ; strain_exponent_V_Sstar_D_Sigma_As_Ga = 0.999622 ; strain_exponent_V_P_P_Sigma_As_Ga = 1.022307 ; strain_exponent_V_P_P_Pi_As_Ga = 1.347348 ; strain_exponent_V_P_D_Sigma_As_Ga = 0.484703 ; strain_exponent_V_P_D_Pi_As_Ga = 0.999727 ; strain_exponent_V_D_D_Sigma_As_Ga = 0.494103 ; strain_exponent_V_D_D_Pi_As_Ga = 1.515165 ; strain_exponent_V_D_D_Delta_As_Ga = 1.316510 ; strain_exponent_V_Sstar_S_Sigma_Ga_As = 1.307625 ; strain_exponent_V_P_S_Sigma_Ga_As = 1.038195 ; strain_exponent_V_P_Sstar_Sigma_Ga_As = 0.495018 ; strain_exponent_V_D_S_Sigma_Ga_As = 1.601334 ; strain_exponent_V_D_Sstar_Sigma_Ga_As = 0.999622 ; strain_exponent_V_D_P_Sigma_Ga_As = 0.484703 ; strain_exponent_V_D_P_Pi_Ga_As = 0.999727 ; strain_env_V_S_S_Sigma_Ga_As = 0.000031 ; strain_env_V_Sstar_Sstar_Sigma_Ga_As = 0.000041 ; strain_env_V_S_Sstar_Sigma_Ga_As = 0.000015 ; strain_env_V_S_P_Sigma_Ga_As = 2.604001 ; strain_env_V_Sstar_P_Sigma_Ga_As = 0.317902 ; strain_env_V_S_D_Sigma_Ga_As = -5.254462 ; strain_env_V_Sstar_D_Sigma_Ga_As = -0.561303 ; strain_env_V_P_P_Sigma_Ga_As = 0.295420 ; strain_env_V_P_P_Pi_Ga_As = -2.299113 ; strain_env_V_P_D_Sigma_Ga_As = -7.842761 ; strain_env_V_P_D_Pi_Ga_As = 0.696260 ; strain_env_V_D_D_Sigma_Ga_As = -0.343165 ; strain_env_V_D_D_Pi_Ga_As = 5.024341 ; strain_env_V_D_D_Delta_Ga_As = -4.691000 ; strain_env_V_Sstar_S_Sigma_As_Ga = 0.000015 ; strain_env_V_P_S_Sigma_As_Ga = 2.604001 ; strain_env_V_P_Sstar_Sigma_As_Ga = 0.317902 ; strain_env_V_D_S_Sigma_As_Ga = -5.254462 ; strain_env_V_D_Sstar_Sigma_As_Ga = -0.561303 ; strain_env_V_D_P_Sigma_As_Ga = -7.842761 ; strain_env_V_D_P_Pi_As_Ga = 0.696260 ; strain_env_V_S_S_Sigma_As_Ga = 0.000031 ; strain_env_V_Sstar_Sstar_Sigma_As_Ga = 0.000041 ; strain_env_V_S_Sstar_Sigma_As_Ga = 0.000009 ; strain_env_V_S_P_Sigma_As_Ga = 1.504953 ; strain_env_V_Sstar_P_Sigma_As_Ga = 0.324378 ; strain_env_V_S_D_Sigma_As_Ga = -6.212566 ; strain_env_V_Sstar_D_Sigma_As_Ga = -0.395231 ; strain_env_V_P_P_Sigma_As_Ga = 0.295420 ; strain_env_V_P_P_Pi_As_Ga = -2.299113 ; strain_env_V_P_D_Sigma_As_Ga = -2.848350 ; strain_env_V_P_D_Pi_As_Ga = 0.301651 ; strain_env_V_D_D_Sigma_As_Ga = -0.343165 ; strain_env_V_D_D_Pi_As_Ga = 5.024341 ; strain_env_V_D_D_Delta_As_Ga = -4.691000 ; strain_env_V_Sstar_S_Sigma_Ga_As = 0.000009 ; strain_env_V_P_S_Sigma_Ga_As = 1.504953 ; strain_env_V_P_Sstar_Sigma_Ga_As = 0.324378 ; strain_env_V_D_S_Sigma_Ga_As = -6.212566 ; strain_env_V_D_Sstar_Sigma_Ga_As = -0.395231 ; strain_env_V_D_P_Sigma_Ga_As = -2.848350 ; strain_env_V_D_P_Pi_Ga_As = 0.301651 ; strain_env_exponent_V_S_S_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_Sstar_Sstar_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_S_Sstar_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_S_P_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_Sstar_P_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_S_D_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_Sstar_D_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_P_P_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_P_P_Pi_Ga_As = 1.185023 ; strain_env_exponent_V_P_D_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_P_D_Pi_Ga_As = 1.185023 ; strain_env_exponent_V_D_D_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_D_D_Pi_Ga_As = 1.185023 ; strain_env_exponent_V_D_D_Delta_Ga_As = 1.185023 ; strain_env_exponent_V_Sstar_S_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_P_S_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_P_Sstar_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_D_S_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_D_Sstar_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_D_P_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_D_P_Pi_As_Ga = 1.185023 ; strain_env_exponent_V_S_S_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_Sstar_Sstar_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_S_Sstar_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_S_P_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_Sstar_P_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_S_D_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_Sstar_D_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_P_P_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_P_P_Pi_As_Ga = 1.185023 ; strain_env_exponent_V_P_D_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_P_D_Pi_As_Ga = 1.185023 ; strain_env_exponent_V_D_D_Sigma_As_Ga = 1.185023 ; strain_env_exponent_V_D_D_Pi_As_Ga = 1.185023 ; strain_env_exponent_V_D_D_Delta_As_Ga = 1.185023 ; strain_env_exponent_V_Sstar_S_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_P_S_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_P_Sstar_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_D_S_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_D_Sstar_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_D_P_Sigma_Ga_As = 1.185023 ; strain_env_exponent_V_D_P_Pi_Ga_As = 1.185023 ; I_env_S_S_Ga_As = 0.000000 ; I_env_P_P_Ga_As = 2.943862 ; I_env_Sstar_Sstar_Ga_As = 0.000000 ; I_env_Sstar_S_Ga_As = 0.000000 ; I_env_S_Sstar_Ga_As = 0.000000 ; I_env_D_D_Ga_As = 29.617214 ; I_env_S_P_Ga_As = 14.463903 ; I_env_S_D_Ga_As = 0.000000 ; I_env_Sstar_D_Ga_As = 0.000000 ; I_env_Sstar_P_Ga_As = -2.360122 ; I_env_P_D_Ga_As = 0.361928 ; I_env_P_S_Ga_As = 14.463903 ; I_env_P_Sstar_Ga_As = -2.360122 ; I_env_D_S_Ga_As = 0.000000 ; I_env_D_Sstar_Ga_As = 0.000000 ; I_env_D_P_Ga_As = 0.361928 ; Lambda_I_env_S_S_Ga_As = 0.000000 ; Lambda_I_env_P_P_Ga_As = 3.623052 ; Lambda_I_env_Sstar_Sstar_Ga_As = 0.000000 ; Lambda_I_env_S_Sstar_Ga_As = 0.000000 ; Lambda_I_env_Sstar_S_Ga_As = 0.000000 ; Lambda_I_env_D_D_Ga_As = 2.373268 ; Lambda_I_env_S_P_Ga_As = 0.910669 ; Lambda_I_env_S_D_Ga_As = 0.000000 ; Lambda_I_env_Sstar_D_Ga_As = 0.000000 ; Lambda_I_env_Sstar_P_Ga_As = 3.284076 ; Lambda_I_env_P_D_Ga_As = 0.544173 ; Lambda_I_env_P_S_Ga_As = 0.910669 ; Lambda_I_env_P_Sstar_Ga_As = 3.284076 ; Lambda_I_env_D_S_Ga_As = 0.000000 ; Lambda_I_env_D_Sstar_Ga_As = 0.000000 ; Lambda_I_env_D_P_Ga_As = 0.544173 ; I_env_S_S_As_Ga = 0.000000 ; I_env_P_P_As_Ga = 4.578728 ; I_env_Sstar_Sstar_As_Ga = 0.000000 ; I_env_Sstar_S_As_Ga = 0.000000 ; I_env_S_Sstar_As_Ga = 0.000000 ; I_env_D_D_As_Ga = 27.959690 ; I_env_S_P_As_Ga = 7.732682 ; I_env_S_D_As_Ga = 0.000000 ; I_env_Sstar_D_As_Ga = 0.000000 ; I_env_Sstar_P_As_Ga = -2.549046 ; I_env_P_D_As_Ga = 0.303314 ; I_env_P_S_As_Ga = 7.732682 ; I_env_D_S_As_Ga = 0.000000 ; I_env_D_Sstar_As_Ga = 0.000000 ; I_env_P_Sstar_As_Ga = -2.549046 ; I_env_D_P_As_Ga = 0.303314 ; Lambda_I_env_S_S_As_Ga = 0.000000 ; Lambda_I_env_P_P_As_Ga = 2.738951 ; Lambda_I_env_Sstar_Sstar_As_Ga = 0.000000 ; Lambda_I_env_S_Sstar_As_Ga = 0.000000 ; Lambda_I_env_Sstar_S_As_Ga = 0.000000 ; Lambda_I_env_D_D_As_Ga = 0.503042 ; Lambda_I_env_S_P_As_Ga = 2.891053 ; Lambda_I_env_S_D_As_Ga = 0.000000 ; Lambda_I_env_Sstar_D_As_Ga = 0.000000 ; Lambda_I_env_Sstar_P_As_Ga = 3.233781 ; Lambda_I_env_P_D_As_Ga = 0.525128 ; Lambda_I_env_P_S_As_Ga = 2.891053 ; Lambda_I_env_D_S_As_Ga = 0.000000 ; Lambda_I_env_D_Sstar_As_Ga = 0.000000 ; Lambda_I_env_P_Sstar_As_Ga = 3.233781 ; Lambda_I_env_D_P_As_Ga = 0.525128 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_As = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Ga = -0; } } // TB } // Bands group Impurities { group Si { Ei = GaAs:Bands:BandEdge:Ec_L - 0.15; } } // Begin EHT :: Added by D. Areshkin group ExtendedHuckel { group Cerda_and_Soria //PRB 61, 7965 (1999) { group Ga //Each constituing atom type must have its own group with the name identical to the atom's name in Periodic Table. { //Groups SOrbital, POrbital, DOrbital and FOrbital must always be present (but P-D-FOrbital may have empty vectors ExpPrefactors and Alphas). //Lengths of ExpPrefactors and corresponding Alphas must be the same. Length of OnSiteEnergies must be equal to the number of //groups with non-empty ExpPrefactors/Alphas. Groups with non-empty Prefactors/Alphas must constitute continuous sequence, e.g. non-empty //ExpPrefactors/Alphas in SOrbital and DOrbital and empty ExpPrefactors/Alphas in POrbital are not acceptable. KEHT=2.3; group SOrbital { ExpPrefactors = "(-3.750235817060935,12.64186819924604,-12.162931496967126,4.0394977749508625,-2.6100640551839533,4.094210498161326,-1.6926447926970951,0.7500165318724537)"; Alphas = "(0.09701723378487255,0.10671895716335981,0.1173908528796958,0.14204293198443196,1.399084908534581,1.5389933993880391,1.6928927393268431,100.)"; } group POrbital { ExpPrefactors = "(-0.02629323960206085,0.4485451240908199,0.3369454546054848,0.3190279738471392,-0.5592687380199802,0.8005190680466524,-0.03167927361329323)"; Alphas = "(0.09957036224998743,0.10952739847498619,0.2347817057593916,1.5794939135988884,2.102306399000121,2.312537038900133,22.777871636070063)"; } group DOrbital { ExpPrefactors = "(0.74260128831041,-1.9146648166641556,1.3302686077543247,0.4138101152796024,0.12731007338317157,0.01422667848205527,-0.01673325090161153,0.7716450275691233)"; Alphas = "(0.025272351424964718,0.027799586567461194,0.030579545224207316,0.08724701134443223,0.20572388894625493,0.2489259056249685,0.3012003458062119,100.)"; } group FOrbital { ExpPrefactors = "()"; Alphas = "()"; } OnSiteEnergies = "(-17.629, -10.766, -3.507)"; } group As //Each constituing atom type must have its own group with the name identical to the atom's name in Periodic Table. { //Groups SOrbital, POrbital, DOrbital and FOrbital must always be present (but P-D-FOrbital may have empty vectors ExpPrefactors and Alphas). //Lengths of ExpPrefactors and corresponding Alphas must be the same. Length of OnSiteEnergies must be equal to the number of //groups with non-empty ExpPrefactors/Alphas. Groups with non-empty Prefactors/Alphas must constitute continuous sequence, e.g. non-empty //ExpPrefactors/Alphas in SOrbital and DOrbital and empty ExpPrefactors/Alphas in POrbital are not acceptable. KEHT = 2.3; group SOrbital { ExpPrefactors = "(-6.290148222413244,23.6363508849688,-30.386296846612346,13.774009339132654,-2.4916292330746814,3.9072737719317696,-1.6135810248286762,0.7738329221526813)"; Alphas = "(0.1291299381676654,0.14204293198443196,0.15624722518287518,0.1718719477011627,1.8621820132595277,2.0484002145854805,2.2532402360440287,100.)"; } group POrbital { ExpPrefactors = "(-0.15048199319825675,0.4844047684516641,0.4644747407377197,0.09514496692531384,0.38080148814054204,0.04534863940543168,-0.03863445916690337)"; Alphas = "(0.14578096737020665,0.16035906410722733,0.3437438954023254,1.9111876354546553,3.7243640265190554,7.2577318651025395,25.055658799677072)"; } group DOrbital { ExpPrefactors = "(0.11984113867106454,0.5004726520805729,0.056809158835089545,0.10246944113650082,0.3831860568823187,0.1508046245454959,0.1580018217657095)"; Alphas = "(0.026219988382999916,0.06800789717231569,0.16035906410722733,0.2840858639688639,0.9807414505957042,1.435903557817171,2.798169817069162)"; } group FOrbital { ExpPrefactors = "()"; Alphas = "()"; } OnSiteEnergies = "(-21.764, -12.822, -5.488)"; } } } // End EHT :: Added by D. Areshkin } group InAs { unit_cell = 0.302915; group Lattice { atom_list = "(In,As)"; In_component = "(In)"; As_component = "(As)"; In_mole_fraction = "(1.0)"; As_mole_fraction = "(1.0)"; variables = "Phys:Tkel"; a_lattice = 0.60584; a_lattice_ref = "FCW"; mass_dens = 5.667; mass_dens_ref = "?"; epsilon_dc = 15.15; epsilon_dc_ref = "SBD, p. 138"; epsilon_inf = 12.25; epsilon_inf_ref = "SBD, p. 138"; w_pop = 0.0296; w_pop_ref = "Data in Science and Technology - Semiconductors, Group IV Elements and III-V Compounds, pg. 128 (1991)."; c11 = 0.833; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.453; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.396; c44_ref = "van de Walle PRB 39, 1871 (1989)"; c_elastic = cp_3to1(c11,c12,c44); sv_100 = 3.83; sv_110 = 4.28; sv_111 = 4.42; bdp = -1.8; ddp = -3.6; piezo_e14 = 0.045; piezo_e14_ref = "Adachi 2005"; In_mass = 114.818; In_mass_ref = "NIST periodic table"; As_mass = 74.9216; As_mass_ref = "NIST periodic table"; In_charge = +0.718405; As_charge = -0.718405; In_charge_ref = "Seb calculation from LO-TO splitting - no screening, epsilon=1"; strain_alpha = 35.18; strain_beta = 5.49; strain_alpha_In_As = 35.18; strain_alpha_As_In = 35.18; strain_beta_In_As_As = 5.49; strain_beta_As_In_In = 5.49; bond_length_In_As = sqrt(3)/4 * a_lattice; bond_length_As_In = sqrt(3)/4 * a_lattice; bond_length_InAs_InAs = sqrt(3)/4 * a_lattice; // Hesam: Test strain_alpha_In_Si = 6.0; strain_alpha_Si_In = 6.0; oond_length_Si_In = (InAs:Lattice:bond_length_In_As + Si:Lattice:bond_length_Si_Si)/2.0; bond_length_In_Si = bond_length_Si_In; strain_beta_In_Si_Si = sqrt(InAs:Lattice:strain_beta_In_As_As * Si:Lattice:strain_beta_Si_Si_Si); strain_beta_Si_In_In = strain_beta_In_Si_Si; strain_beta_In_Si_As = strain_beta_Si_In_In; ideal_bond_length = 0.2623; // add for InAs/GaAs interface strain_beta_As_In_Ga = sqrt(InAs:Lattice:strain_beta_In_As_As * GaAs:Lattice:strain_beta_Ga_As_As); strain_beta_As_Ga_In = sqrt(InAs:Lattice:strain_beta_In_As_As * GaAs:Lattice:strain_beta_Ga_As_As); strain_alpha_Ga_As = GaAs:Lattice:strain_alpha_Ga_As; strain_beta_In_P_As = sqrt(InAs:Lattice:strain_beta_In_As_As * InP:Lattice:strain_beta_In_P_P); strain_beta_In_P_P= InP:Lattice:strain_beta_In_P_P; strain_alpha_As_Ga = GaAs:Lattice:strain_alpha_As_Ga; strain_beta_Ga_As_As = GaAs:Lattice:strain_beta_Ga_As_As; strain_beta_As_Ga_Ga = GaAs:Lattice:strain_beta_As_Ga_Ga; strain_alpha_As_GaIn = GaInAs:Lattice:strain_alpha_As_GaIn; strain_alpha_GaIn_As = strain_alpha_As_GaIn; strain_beta_As_GaIn_GaIn = GaInAs:Lattice:strain_beta_As_GaIn_GaIn; strain_beta_GaIn_As_As = GaInAs:Lattice:strain_beta_GaIn_As_As; strain_beta_As_GaIn_In = sqrt(GaInAs:Lattice:strain_beta_As_GaIn_GaIn * InAs:Lattice:strain_beta_As_In_In); strain_beta_As_In_GaIn = strain_beta_As_GaIn_In; strain_alpha_In_P = InP:Lattice:strain_alpha_In_P; strain_alpha_P_In = InP:Lattice:strain_alpha_P_In; bond_length_Ga_As = GaAs:Lattice:bond_length_Ga_As; bond_length_As_Ga = GaAs:Lattice:bond_length_As_Ga; strain_beta_In = strain_beta; strain_beta_As = strain_beta; strain_ref = "in [N/m];Martin, PRB 1 (1970)"; strain_cross_stretch_In = 5.0; strain_cross_stretch_As = 5.0; strain_cross_stretch_ref = "in [N/m];for testing"; strain_stretch_bend_In = -4*5.753; strain_stretch_bend_As = -4*5.753; strain_stretch_bend_ref = "in [N/m];Kim et al., PRB 66, 045208 (2002);our prefactor is 3/8, not 3"; strain_nu = 10.0; strain_nu_ref = "in [N/m];for testing"; strain_anharm_A = 7.61; strain_anharm_B = 4.78; strain_anharm_C = 6.45; //strain_anharm_A = 0.0; //strain_anharm_B = 0.0; //strain_anharm_C = 0.0; strain_anharm_ref = "Lazarenkova et al., APL 85, 4193 (2004)"; cation = "In"; anion = "As"; crystal_structure = "zincblende"; } group Transport { variables = ""; emobility1 = 30000; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 20000; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 13000; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 480; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 320; hmobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility3 = 50; hmobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; Qc = 0.658;// (CB offset)/(CB+VB offset) w.r.t GaAs // defaults Ev = GaAs:Bands:BandEdge:Ev + 0.210;//This is effectively 0.21, while in OMEN Ev = 0.22430 (Bozidar) Ec = Ev + Eg;//This is 0.5638 at room temperature, while in OMEN Ec = 0.59570 and T dependence? (Bozidar) Eg = Eg_Gamma;//This is 0.3538 at room temperature, while in OMEN Eg = 0.37 and T dependence? (Bozidar) mstar_c_dos = ml_Gamma; mstar_v_dos = (ml_hh^1.5+ml_lh^1.5)^(2.0/3.0); electron_affinity = 4.9; // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 0.417 - 0.276E-3*Phys:Tkel^2 / (Phys:Tkel+93); Eg_Gamma_strained = 0.416-2.5e-4*Phys:Tkel*Phys:Tkel/(Phys:Tkel+75);// unknown origin Ec_Gamma = Eg_Gamma; ml_Gamma = 0.026; a_def_Gamma = -5.08; a_gap_def_Gamma = -6.08; // heavy hole Ev_hh = 0.0 + InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:VBO; ml_hh = 0.37; mt_hh = ml_hh; a_def_hh = 1.00; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; b_def_hh = -1.88; b_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; // light hole ml_lh = 0.025; mt_lh = ml_lh; // split-off - Vurgaftman 2001 Delta0 = 0.39; ml_so = 0.14; // CB at L-point - Vurgaftman 2001 ml_L = 0.64; mt_L = 0.05; Eg_L = 1.133 - 0.276E-3*Phys:Tkel^2 / (Phys:Tkel+93); // CB at X-point - Vurgaftman 2001 ml_X = 1.13; mt_X = 0.16; Eg_X = 1.433 - 0.276E-3*Phys:Tkel^2 / (Phys:Tkel+93); } group TB { group s { group cubic { V_S_S_Sigma_InAs_InAs = -Phys:hbar*Phys:hbar / (2*InAs:Lattice:a_lattice*InAs:Lattice:a_lattice*InAs:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_InAs = -6.0*V_S_S_Sigma_InAs_InAs + InAs:Bands:BandEdge:Ec; V_S_S_Sigma_InAs_Si = 0.5*(V_S_S_Sigma_InAs_InAs + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_InAs_SiO2 = 0.5*(V_S_S_Sigma_InAs_InAs + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_AlAs_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_InAs_InP = 0.5*(V_S_S_Sigma_InAs_InAs + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_InAs_InSb = 0.5*(V_S_S_Sigma_InAs_InAs + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In53GaAs_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_In52AlAs_InAs = 0.5*(V_S_S_Sigma_InAs_InAs + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_H_InAs = -1.0 * defaults:global_passivation_parameter; passivation_potential = 125; } param_set = cubic; group param_zincblende { E_S_In = 163.9418 ; E_S_As = 168.4979 ; V_S_S_Sigma_In_As = -41.4698; V_S_S_Sigma_As_In = -41.4698; V_S_S_Sigma_GaIn_As = GaInAs:x * GaAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_Ga_As + (1 - GaInAs:x )*InAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_In_As ; V_S_S_Sigma_As_GaIn = GaInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_GaIn_As; V_S_S_Sigma_AlIn_As = AlInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_AlIn_As; V_S_S_Sigma_As_AlIn = AlInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_AlIn_As; } } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = InAs:Bands:BandEdge:Ec_Gamma; param2 = InAs:Bands:BandEdge:ml_Gamma; param3 = InAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = InAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(InAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_InAs = 12.0928 + InAs:Bands:BandEdge:Ev; E_Sstar_InAs = -0.7444 + InAs:Bands:BandEdge:Ev; V_S_S_Sigma_InAs_InAs = -1.9565; V_Sstar_Sstar_Sigma_InAs_InAs = 0.1241; V_S_Sstar_Sigma_InAs_InAs = 0; V_Sstar_S_Sigma_InAs_InAs = 0; V_S_S_Sigma_InAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_GaAs_InAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_InAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_GaAs_InAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs); V_S_Sstar_Sigma_InAs_GaAs = 0; V_S_Sstar_Sigma_GaAs_InAs = 0; V_Sstar_S_Sigma_InAs_GaAs = 0; V_Sstar_S_Sigma_GaAs_InAs = 0; V_S_S_Sigma_InAs_AlAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_InAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_InAs_AlAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_AlAs_InAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs); V_S_Sstar_Sigma_InAs_AlAs = 0; V_S_Sstar_Sigma_AlAs_InAs = 0; V_Sstar_S_Sigma_InAs_AlAs = 0; V_Sstar_S_Sigma_AlAs_InAs = 0; } param_set = param1; } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-9.608886 0.739114 -2.552686 3.719314 7.409114 6.739314 -5.405200 1.839800 4.469300 3.035400 6.338900 3.374400 3.909700 0.420000 0.393000]; param_ref = "Boykin unstrained InAs"; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 10; par_BandEdge = cp_4to1(InAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E (param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E (param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E (param,Ev_offset,par_BandEdge); C_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group Bands_10_so_s_new { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0 - 2.0*InAs:Lattice:c12/InAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 13.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_old = InAs:Bands:TB:Bands_10_so:param; unstrnd_cubic_cell_length = 2.0*InAs:unit_cell; param = param_2_new(param_old,unstrnd_cubic_cell_length,a_ratio_p,a_ratio_p,a_ratio_z); strain = [0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0]; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_5to1(InAs:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[$param$_As_Ga] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Al] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_Al; rule[$param$_Al_As] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Al_As; rule[$param$_Sb_In] = InSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_Sb_In; rule[$param$_In_Sb] = InSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_Sb; //VBO = 0.21; VBO = 0.0; VBO_ref = "offset of 0.2243 eV against GaAs is already included in the parameter set (with VBO=0)"; E_S_As = -9.57566 + VBO; E_Px_As = 0.02402 + VBO; E_Py_As = 0.02402 + VBO; E_Pz_As = 0.02402 + VBO; E_Sstar_As = 7.44461 + VBO; // SO_S_As = 0; // SO_P_As = 0.254393; E_S_In = -2.21525 + VBO; E_Px_In = 4.64241 + VBO; E_Py_In = 4.64241 + VBO; E_Pz_In = 4.64241 + VBO; E_Sstar_In = 4.12648 + VBO; E_S_Ga = -2.77475 + VBO; E_Px_Ga = 3.43405 + VBO; E_Py_Ga = 3.43405 + VBO; E_Pz_Ga = 3.43405 + VBO; E_Sstar_Ga = 6.58405 + VBO; // SO_S_In = 0; // SO_P_In = 0.25012; V_S_S = -5.06858; V_X_X = 0.84908; V_X_Y = 4.68538; V_S_P_As_In = 2.51793; V_S_P_In_As = 6.18038; V_Sstar_P_As_In = 3.79662; V_Sstar_P_In_As = 2.45537; passivation_potential = 100; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_In_As V_S_P_As_In V_Sstar_P_In_As V_Sstar_P_As_In 3*SO_P_In 3*SO_P_As ]"; param_ref = "UNSTRAINED Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_As_In = V_S_S / 4; V_S_P_Sigma_In_As = 3^0.5/4 * V_S_P_In_As; V_S_P_Sigma_As_In = 3^0.5/4 * V_S_P_As_In; V_Sstar_S_Sigma_As_In = 0; V_S_Sstar_Sigma_As_In = 0; V_Sstar_Sstar_Sigma_As_In = 0; V_Sstar_P_Sigma_In_As = 3^0.5/4 * V_Sstar_P_In_As; V_Sstar_P_Sigma_As_In = 3^0.5/4 * V_Sstar_P_As_In; V_P_P_Sigma_As_In = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_In_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_In_H = defaults:global_passivation_parameter * sqrt(3); V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Ga_H = -0; } group param_NEMO1D { //VBO = 0.21; //VBO_ref = "Vurgaftmen 2001"; VBO = 0.227952; VBO_ref = "NEMO-1D InP substrate compliant"; E_S_As = -10.7422 + VBO; E_Px_As = 1.10581 + VBO; E_Py_As = 1.10581 + VBO; E_Pz_As = 1.10581 + VBO; E_Sstar_As = 6.27581 + VBO; // SO_S_As = 0; // SO_P_As = 0.28; E_S_In = -3.68599 + VBO; E_Px_In = 2.58601 + VBO; E_Py_In = 2.58601 + VBO; E_Pz_In = 2.58601 + VBO; E_Sstar_In = 5.60601 + VBO; // SO_S_In = 0; // SO_P_In = 0.262; V_S_S = -6.7152; V_X_X = 1.8398; V_X_Y = 4.4693; V_S_P_As_In = 2.2354; V_S_P_In_As = 6.3389; V_Sstar_P_As_In = 3.3744; V_Sstar_P_In_As = 3.9097; passivation_potential = 100; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_In_As V_S_P_As_In V_Sstar_P_In_As V_Sstar_P_As_In 3*SO_P_In 3*SO_P_As ]"; param_ref = "STRAINED onto InP/InGaAs/InAlAs system, NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_In = V_S_S / 4; V_S_P_Sigma_In_As = 3^0.5/4 * V_S_P_In_As; V_S_P_Sigma_As_In = 3^0.5/4 * V_S_P_As_In; V_Sstar_S_Sigma_As_In = 0; V_S_Sstar_Sigma_As_In = 0; V_Sstar_Sstar_Sigma_As_In = 0; V_Sstar_P_Sigma_In_As = 3^0.5/4 * V_Sstar_P_In_As; V_Sstar_P_Sigma_As_In = 3^0.5/4 * V_Sstar_P_As_In; V_P_P_Sigma_As_In = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } param = InAs:Bands:TB:Bands_10_so:param; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(InAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[$param$_In_Sb] = InSb:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_In_Sb; rule[$param$_Sb_In] = InSb:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_Sb_In; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Si_Si)/2; //rule[strain_exponent_$param$] = 2.0; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_As_Ga; //VBO = 0.21; VBO = 0.0; VBO_ref = "offset of 0.2243 eV against GaAs is already included in the parameter set (with VBO=0)"; E_S_As = -9.57566 + VBO; E_Px_As = 0.02402 + VBO; E_Py_As = 0.02402 + VBO; E_Pz_As = 0.02402 + VBO; E_Sstar_As = 7.44461 + VBO; SO_S_As = 0; SO_P_As = 0.254393; E_S_In = -2.21525 + VBO; E_Px_In = 4.64241 + VBO; E_Py_In = 4.64241 + VBO; E_Pz_In = 4.64241 + VBO; E_Sstar_In = 4.12648 + VBO; SO_S_In = 0; SO_P_In = 0.25012; V_S_S = -5.06858; V_X_X = 0.84908; V_X_Y = 4.68538; V_S_P_As_In = 2.51793; V_S_P_In_As = 6.18038; V_Sstar_P_As_In = 3.79662; V_Sstar_P_In_As = 2.45537; passivation_potential = 100; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_In_As V_S_P_As_In V_Sstar_P_In_As V_Sstar_P_As_In 3*SO_P_In 3*SO_P_As ]"; param_ref = "UNSTRAINED Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_As_In = V_S_S / 4; V_S_P_Sigma_In_As = 3^0.5/4 * V_S_P_In_As; V_S_P_Sigma_As_In = 3^0.5/4 * V_S_P_As_In; V_Sstar_S_Sigma_As_In = 0; V_Sstar_S_Sigma_In_As = V_Sstar_S_Sigma_As_In; V_S_Sstar_Sigma_As_In = 0; V_Sstar_Sstar_Sigma_As_In = 0; V_Sstar_P_Sigma_In_As = 3^0.5/4 * V_Sstar_P_In_As; V_Sstar_P_Sigma_As_In = 3^0.5/4 * V_Sstar_P_As_In; V_P_P_Sigma_As_In = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } group param_NEMO1D { //VBO = 0.21; //VBO_ref = "Vurgaftmen 2001"; VBO = 0.227952; VBO_ref = "NEMO-1D InP substrate compliant"; E_S_As = -10.7422 + VBO; E_Px_As = 1.10581 + VBO; E_Py_As = 1.10581 + VBO; E_Pz_As = 1.10581 + VBO; E_Sstar_As = 6.27581 + VBO; SO_S_As = 0; SO_P_As = 0.28; E_S_In = -3.68599 + VBO; E_Px_In = 2.58601 + VBO; E_Py_In = 2.58601 + VBO; E_Pz_In = 2.58601 + VBO; E_Sstar_In = 5.60601 + VBO; SO_S_In = 0; SO_P_In = 0.262; V_S_S = -6.7152; V_X_X = 1.8398; V_X_Y = 4.4693; V_S_P_As_In = 2.2354; V_S_P_In_As = 6.3389; V_Sstar_P_As_In = 3.3744; V_Sstar_P_In_As = 3.9097; passivation_potential = 100; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_In_As V_S_P_As_In V_Sstar_P_In_As V_Sstar_P_As_In 3*SO_P_In 3*SO_P_As ]"; param_ref = "STRAINED onto InP/InGaAs/InAlAs system, NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_In = V_S_S / 4; V_S_P_Sigma_In_As = 3^0.5/4 * V_S_P_In_As; V_S_P_Sigma_As_In = 3^0.5/4 * V_S_P_As_In; V_Sstar_S_Sigma_As_In = 0; V_S_Sstar_Sigma_As_In = 0; V_Sstar_Sstar_Sigma_As_In = 0; V_Sstar_P_Sigma_In_As = 3^0.5/4 * V_Sstar_P_In_As; V_Sstar_P_Sigma_As_In = 3^0.5/4 * V_Sstar_P_As_In; V_P_P_Sigma_As_In = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } param = InAs:Bands:TB:Bands_10_so:param; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(InAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-9.581886 0.208114 -2.498686 3.305314 7.409114 6.739314 -5.381300 1.839800 4.469300 3.035400 6.338900 2.498400 3.909700 0.140000 0.131000 -0.009000 0.000000 0.000000 0.045000 0.052200 0.018000 0.036000 0.288000 -0.045000 0.510000 -0.900000 -0.018000 0.000000 0.000000 0.064800 0.018000 0.009000 0.084150 0.252000 -0.090000 0.140000 -1.170000]; param_ref = "Boykin unstrained InAs"; Ev_offset = 0.0; Ev_offset_ref = "definition"; par_BandEdge = cp_4to1(InAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = InAs:Bands:TB:sp3sstar_2N:param; Ev_offset = InAs:Bands:TB:sp3sstar_2N:Ev_offset; nbands = 10; par_BandEdge = cp_4to1(InAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(InAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(InAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); } group sp3d5sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0+Phys:eps_par+Phys:eps_hydro; a_ratio_z = 1.0-2.0*InAs:Lattice:c12/InAs:Lattice:c11*Phys:eps_par+Phys:eps_hydro; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } group param_mapping { VBO = 0.227952 E_Dx2~y2_As = 15.8773978005 + VBO E_Dx2~y2_In = 17.7023921552 + VBO E_Dxy_As = 15.8773978005 + VBO E_Dxy_In = 17.7023921552 + VBO E_Dxz_As = 15.8773978005 + VBO E_Dxz_In = 17.7023921552 + VBO E_Dyz_As = 15.8773978005 + VBO E_Dyz_In = 17.7023921552 + VBO E_Dz2_As = 15.8773978005 + VBO E_Dz2_In = 17.7023921552 + VBO E_Px_As = 5.2036963143 + VBO E_Px_In = 8.1736417218 + VBO E_Py_As = 5.2036963143 + VBO E_Py_In = 8.1736417218 + VBO E_Pz_As = 5.2036963143 + VBO E_Pz_In = 8.1736417218 + VBO E_S_As = -6.2970536801 + VBO E_S_In = 2.3813986136 + VBO E_Sstar_As = 20.4 + VBO E_Sstar_In = 22.0384203613 + VBO SO_D_As = 0 SO_D_In = 0 SO_P_As = 0.0 SO_P_In = 0.0 SO_S_As = 0 SO_S_In = 0 V_D_D_Delta_As_In = -1.3914505252 V_D_D_Delta_In_As = -1.3914505252 V_D_D_Pi_As_In = 2.1054330999 V_D_D_Pi_In_As = 2.1054330999 V_D_D_Sigma_As_In = -1.8859372595 V_D_D_Sigma_In_As = -1.8859372595 V_D_P_Pi_As_In = 2.2773074525 V_D_P_Pi_In_As = 1.4996295344 V_D_P_Sigma_As_In = -0.1980103844 V_D_P_Sigma_In_As = -1.4603164358 V_D_S_Sigma_As_In = -1.2740661555 V_D_S_Sigma_In_As = -0.6641631482 V_D_Sstar_Sigma_As_In = -0.1452854327 V_D_Sstar_Sigma_In_As = -0.2902997548 V_P_D_Pi_As_In = 1.4996295344 V_P_D_Pi_In_As = 2.2773074525 V_P_D_Sigma_As_In = -1.4603164358 V_P_D_Sigma_In_As = -0.1980103844 V_P_P_Pi_As_In = -1.1044957697 V_P_P_Pi_In_As = -1.1044957697 V_P_P_Sigma_As_In = 3.5016065838 V_P_P_Sigma_In_As = 3.5016065838 V_P_S_Sigma_As_In = 2.3773962176 V_P_S_Sigma_In_As = 2.2398291624 V_P_Sstar_Sigma_As_In = 3.2170473838 V_P_Sstar_Sigma_In_As = 1.3709258526 V_S_D_Sigma_As_In = -0.6641631482 V_S_D_Sigma_In_As = -1.2740661555 V_S_P_Sigma_As_In = 2.2398291624 V_S_P_Sigma_In_As = 2.3773962176 V_S_S_Sigma_As_In = -1.4623081474 V_S_S_Sigma_In_As = -1.4623081474 V_S_Sstar_Sigma_As_In = -0.9228804114 V_S_Sstar_Sigma_In_As = -1.4975821139 V_Sstar_D_Sigma_As_In = -0.2902997548 V_Sstar_D_Sigma_In_As = -0.1452854327 V_Sstar_P_Sigma_As_In = 1.3709258526 V_Sstar_P_Sigma_In_As = 3.2170473838 V_Sstar_S_Sigma_As_In = -1.4975821139 V_Sstar_S_Sigma_In_As = -0.9228804114 V_Sstar_Sstar_Sigma_As_In = -2.906161575 V_Sstar_Sstar_Sigma_In_As = -2.906161575 passivation_potential = 100; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As E_Dxy_In E_Dx_As SO_P_In SO_P_As V_S_S_Sigma_As_In V_Sstar_Sstar_Sigma_As_In V_Sstar_S_Sigma_As_In V_S_Sstar_Sigma_As_In V_S_P_Sigma_In_As V_S_P_Sigma_As_In V_Sstar_P_Sigma_In_As V_Sstar_P_Sigma_As_In V_S_D_Sigma_In_As V_S_D_Sigma_As_In V_Sstar_D_Sigma_In_As V_Sstar_D_Sigma_As_In V_P_P_Sigma_As_In V_P_P_Pi_As_In V_P_D_Sigma_In_As V_P_D_Sigma_As_In V_P_D_Pi_In_As V_P_D_Pi_As_In V_D_D_Sigma_As_In V_D_D_Pi_As_In V_D_D_Delta_As_In InAsJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Aug 2014"; } new_para_InAs = 0; group param_HSE06_mapping { param_author = "Yaohua Tan"; VBO = 0; E_shift = -2.980718; E_S_In = 2.175798 + E_shift + VBO; E_Px_In = 8.117073 + E_shift + VBO; E_Py_In = 8.117073 + E_shift + VBO; E_Pz_In = 8.117073 + E_shift + VBO; E_Sstar_In = 22.971989 + E_shift + VBO; E_Dz2_In = 16.001875 + E_shift + VBO; E_Dxz_In = 16.001875 + E_shift + VBO; E_Dyz_In = 16.001875 + E_shift + VBO; E_Dxy_In = 16.001875 + E_shift + VBO; E_Dx2~y2_In = 16.001875 + E_shift + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -6.150703 + E_shift + VBO; E_Px_As = 5.164780 + E_shift + VBO; E_Py_As = 5.164780 + E_shift + VBO; E_Pz_As = 5.164780 + E_shift + VBO; E_Sstar_As = 21.881775 + E_shift + VBO; E_Dz2_As = 15.349783 + E_shift + VBO; E_Dxz_As = 15.349783 + E_shift + VBO; E_Dyz_As = 15.349783 + E_shift + VBO; E_Dxy_As = 15.349783 + E_shift + VBO; E_Dx2~y2_As = 15.349783 + E_shift + VBO; SO_P_As = 0.348348 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_In_As = -1.418550 ; V_Sstar_Sstar_Sigma_In_As = -3.274119 ; V_S_Sstar_Sigma_In_As = -1.526712 ; V_S_P_Sigma_In_As = 2.400990 ; V_Sstar_P_Sigma_In_As = 2.810638 ; V_S_D_Sigma_In_As = -1.383009 ; V_Sstar_D_Sigma_In_As = -0.161425 ; V_P_P_Sigma_In_As = 3.569570 ; V_P_P_Pi_In_As = -1.165042 ; V_P_D_Sigma_In_As = -0.038037 ; V_P_D_Pi_In_As = 2.416638 ; V_D_D_Sigma_In_As = -1.599367 ; V_D_D_Pi_In_As = 1.666423 ; V_D_D_Delta_In_As = -1.366337 ; V_Sstar_S_Sigma_As_In = -1.526712 ; V_P_S_Sigma_As_In = 2.400990 ; V_P_Sstar_Sigma_As_In = 2.810638 ; V_D_S_Sigma_As_In = -1.383009 ; V_D_Sstar_Sigma_As_In = -0.161425 ; V_D_P_Sigma_As_In = -0.038037 ; V_D_P_Pi_As_In = 2.416638 ; V_S_S_Sigma_As_In = -1.418550 ; V_Sstar_Sstar_Sigma_As_In = -3.274119 ; V_S_Sstar_Sigma_As_In = -1.040112 ; V_S_P_Sigma_As_In = 2.423094 ; V_Sstar_P_Sigma_As_In = 1.396841 ; V_S_D_Sigma_As_In = -0.460637 ; V_Sstar_D_Sigma_As_In = -0.002862 ; V_P_P_Sigma_As_In = 3.569570 ; V_P_P_Pi_As_In = -1.165042 ; V_P_D_Sigma_As_In = -1.256645 ; V_P_D_Pi_As_In = 1.613087 ; V_D_D_Sigma_As_In = -1.599367 ; V_D_D_Pi_As_In = 1.666423 ; V_D_D_Delta_As_In = -1.366337 ; V_Sstar_S_Sigma_In_As = -1.040112 ; V_P_S_Sigma_In_As = 2.423094 ; V_P_Sstar_Sigma_In_As = 1.396841 ; V_D_S_Sigma_In_As = -0.460637 ; V_D_Sstar_Sigma_In_As = -0.002862 ; V_D_P_Sigma_In_As = -1.256645 ; V_D_P_Pi_In_As = 1.613087 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Feb 2014"; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; // Hesam: Just copy of Klimeck parameters for avoiding error group param_Boykin { rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Ga; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; //rule[strain_exponent_$param$] = 2.0; //rule[strain_constant_$param$] = 2.0; //VBO = 0.21; VBO = 0.0; VBO_ref = "VBO of 0.2243eV is already included in parameter set."; E_S_In = -0.58193 + VBO; E_Px_In = 6.97163 + VBO; E_Py_In = 6.97163 + VBO; E_Pz_In = 6.97163 + VBO; E_Sstar_In = 19.94138 + VBO; E_Dxy_In = 13.30709 + VBO; E_Dyz_In = 13.30709 + VBO; E_Dz2_In = 13.30709 + VBO; E_Dxz_In = 13.30709 + VBO; E_Dx2~y2_In = 13.30709 + VBO; // SO_S_In = 0; // SO_P_In = 0.2624; // SO_D_In = 0; E_S_As = -5.50042 + VBO; E_Px_As = 4.15107 + VBO; E_Py_As = 4.15107 + VBO; E_Pz_As = 4.15107 + VBO; E_Sstar_As = 19.71059 + VBO; E_Dxy_As = 13.03169 + VBO; E_Dyz_As = 13.03169 + VBO; E_Dz2_As = 13.03169 + VBO; E_Dxz_As = 13.03169 + VBO; E_Dx2~y2_As = 13.03169 + VBO; // SO_S_As = 0; // SO_P_As = 0.34468; // SO_D_As = 0; V_S_P_Sigma_In_As = 2.80936; V_S_P_Sigma_As_In = 2.59823; V_P_D_Sigma_In_As = -1.97842; V_P_D_Sigma_As_In = -1.73141; V_Sstar_P_Sigma_In_As = 0.93734; V_Sstar_P_Sigma_As_In = 2.06766; V_S_D_Sigma_In_As = -2.29309; V_S_D_Sigma_As_In = -2.26837; V_P_D_Pi_In_As = 2.45602; V_P_D_Pi_As_In = 2.18886; V_Sstar_D_Sigma_In_As = -0.48899; V_Sstar_D_Sigma_As_In = -0.89937; V_S_S_Sigma_As_In = -1.69435; V_S_S_Sigma_In_As = -1.69435; V_Sstar_S_Sigma_As_In = -2.42674; V_Sstar_S_Sigma_In_As = V_Sstar_S_Sigma_As_In; V_S_Sstar_Sigma_As_In = -1.15987; V_S_Sstar_Sigma_In_As = V_S_Sstar_Sigma_As_In; V_Sstar_Sstar_Sigma_As_In = -4.21045; V_Sstar_Sstar_Sigma_In_As = V_Sstar_Sstar_Sigma_As_In; V_P_P_Sigma_As_In = 4.31064; V_P_P_Sigma_In_As = V_P_P_Sigma_As_In; V_P_P_Pi_As_In = -1.28895; V_P_P_Pi_In_As = V_P_P_Pi_As_In; V_D_D_Sigma_As_In = -1.58461; V_D_D_Sigma_In_As = V_D_D_Sigma_As_In; V_D_D_Pi_As_In = 2.71793; V_D_D_Pi_In_As = V_D_D_Pi_As_In; V_D_D_Delta_As_In = -0.50509; V_D_D_Delta_In_As = V_D_D_Delta_As_In; //passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As E_Dxy_In E_Dx_As SO_P_In SO_P_As V_S_S_Sigma_As_In V_Sstar_Sstar_Sigma_As_In V_Sstar_S_Sigma_As_In V_S_Sstar_Sigma_As_In V_S_P_Sigma_In_As V_S_P_Sigma_As_In V_Sstar_P_Sigma_In_As V_Sstar_P_Sigma_As_In V_S_D_Sigma_In_As V_S_D_Sigma_As_In V_Sstar_D_Sigma_In_As V_Sstar_D_Sigma_As_In V_P_P_Sigma_As_In V_P_P_Pi_As_In V_P_D_Sigma_In_As V_P_D_Sigma_As_In V_P_D_Pi_In_As V_P_D_Pi_As_In V_D_D_Sigma_As_In V_D_D_Pi_As_In V_D_D_Delta_As_In InAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; //param_ref = "Klimeck et al., CMES 3, 601-642 (2002)"; param_ref = "Boykin et al., PRB 66, 125207 (2002)"; strain_exponent_V_S_S_Sigma_As_In = 1.92494; strain_exponent_V_S_P_Sigma_As_In = 1.57003; strain_exponent_V_S_P_Sigma_In_As = 1.57003; strain_exponent_V_Sstar_S_Sigma_As_In = 0.0608; strain_exponent_V_S_Sstar_Sigma_As_In = 0.0608; strain_exponent_V_Sstar_Sstar_Sigma_As_In = 0.00081; strain_exponent_V_S_D_Sigma_In_As = 1.76566; strain_exponent_V_S_D_Sigma_As_In = 1.76566; strain_exponent_V_P_P_Sigma_As_In = 2.06151; strain_exponent_V_P_P_Pi_As_In = 1.60247; strain_exponent_V_Sstar_P_Sigma_As_In = 1.94937; strain_exponent_V_Sstar_P_Sigma_In_As = 1.94937; strain_exponent_V_Sstar_D_Sigma_In_As = 2.02387; strain_exponent_V_Sstar_D_Sigma_As_In = 2.02387; strain_exponent_V_P_D_Sigma_In_As = 2.38382; strain_exponent_V_P_D_Sigma_As_In = 2.38382; strain_exponent_V_P_D_Pi_In_As = 2.45560; strain_exponent_V_P_D_Pi_As_In = 2.45560; strain_exponent_V_D_D_Sigma_As_In = 2.32291; strain_exponent_V_D_D_Pi_As_In = 1.61589; strain_exponent_V_D_D_Delta_As_In = 2.32960; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_As_In = 2.481447; strain_constant_C_S_S_As_In = 1.258286; strain_constant_C_Sstar_S_As_In = 1.086223; strain_constant_C_S_Sstar_As_In = 4.557774; strain_constant_C_S_P_As_In = 4.367575; strain_constant_C_S_P_In_As = 7.029660; strain_constant_C_Sstar_P_As_In = 3.298598; strain_constant_C_Sstar_P_In_As = 7.029496; strain_constant_C_S_D_As_In = 0.0; strain_constant_C_S_D_In_As = 0.187036; strain_constant_C_Sstar_D_As_In = 1.195042; strain_constant_C_Sstar_D_In_As = 1.769483; strain_constant_C_P_P_As_In = 4.624438; strain_constant_C_P_D_As_In = 0.0; strain_constant_C_P_D_In_As = 0.0; strain_constant_C_D_D_As_In = 0.246999; } group param_Klimeck { rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_Ga_H] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_H; rule[$param$_H_Ga] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_H_Ga; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar:param_Boykin:V_$param1$_Si_Si)/2; //rule[strain_exponent_$param$] = 2.0; //rule[strain_constant_$param$] = 2.0; rule[V_$param$_In_Sb] = InSb:Bands:TB:sp3d5sstar:param_Jancu:V_$param1$_In_Sb; rule[V_$param$_Sb_In] = InSb:Bands:TB:sp3d5sstar:param_Jancu:V_$param1$_Sb_In; rule[$param$_As_AlIn] = (1-AlInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + AlInAs:x * AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[$param$_AlIn_As] = (1-AlInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + AlInAs:x * AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; E_Dx2~y2_AlIn = AlInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_AlIn; //VBO = 0.21; VBO = 0.0; VBO_ref = "VBO of 0.2243eV is already included in parameter set."; E_S_In = -0.58193 + VBO; E_Px_In = 6.97163 + VBO; E_Py_In = 6.97163 + VBO; E_Pz_In = 6.97163 + VBO; E_Sstar_In = 19.94138 + VBO; E_Dxy_In = 13.30709 + VBO; E_Dyz_In = 13.30709 + VBO; E_Dz2_In = 13.30709 + VBO; E_Dxz_In = 13.30709 + VBO; E_Dx2~y2_In = 13.30709 + VBO; // SO_S_In = 0; // SO_P_In = 0.2624; // SO_D_In = 0; E_S_As = -5.50042 + VBO; E_Px_As = 4.15107 + VBO; E_Py_As = 4.15107 + VBO; E_Pz_As = 4.15107 + VBO; E_Sstar_As = 19.71059 + VBO; E_Dxy_As = 13.03169 + VBO; E_Dyz_As = 13.03169 + VBO; E_Dz2_As = 13.03169 + VBO; E_Dxz_As = 13.03169 + VBO; E_Dx2~y2_As = 13.03169 + VBO; // SO_S_As = 0; // SO_P_As = 0.34468; // SO_D_As = 0; E_S_Ga = -0.24119 + VBO; E_Px_Ga = 6.70776 + VBO; E_Py_Ga = 6.70776 + VBO; E_Pz_Ga = 6.70776 + VBO; E_Sstar_Ga = 22.66352 + VBO; E_Dxy_Ga = 12.74846 + VBO; E_Dyz_Ga = 12.74846 + VBO; E_Dz2_Ga = 12.74846 + VBO; E_Dxz_Ga = 12.74846 + VBO; E_Dx2~y2_Ga = 12.74846 + VBO; V_S_P_Sigma_In_As = 2.80936; V_S_P_Sigma_As_In = 2.59823; V_P_D_Sigma_In_As = -1.97842; V_P_D_Sigma_As_In = -1.73141; V_Sstar_P_Sigma_In_As = 0.93734; V_Sstar_P_Sigma_As_In = 2.06766; V_S_D_Sigma_In_As = -2.29309; V_S_D_Sigma_As_In = -2.26837; V_P_D_Pi_In_As = 2.45602; V_P_D_Pi_As_In = 2.18886; V_Sstar_D_Sigma_In_As = -0.48899; V_Sstar_D_Sigma_As_In = -0.89937; V_S_S_Sigma_As_In = -1.69435; V_S_S_Sigma_In_As = -1.69435; V_Sstar_S_Sigma_As_In = -2.42674; V_Sstar_S_Sigma_In_As = V_Sstar_S_Sigma_As_In; V_S_Sstar_Sigma_As_In = -1.15987; V_S_Sstar_Sigma_In_As = V_S_Sstar_Sigma_As_In; V_Sstar_Sstar_Sigma_As_In = -4.21045; V_Sstar_Sstar_Sigma_In_As = V_Sstar_Sstar_Sigma_As_In; V_P_P_Sigma_As_In = 4.31064; V_P_P_Sigma_In_As = V_P_P_Sigma_As_In; V_P_P_Pi_As_In = -1.28895; V_P_P_Pi_In_As = V_P_P_Pi_As_In; V_D_D_Sigma_As_In = -1.58461; V_D_D_Sigma_In_As = V_D_D_Sigma_As_In; V_D_D_Pi_As_In = 2.71793; V_D_D_Pi_In_As = V_D_D_Pi_As_In; V_D_D_Delta_As_In = -0.50509; V_D_D_Delta_In_As = V_D_D_Delta_As_In; //passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As E_Dxy_In E_Dx_As SO_P_In SO_P_As V_S_S_Sigma_As_In V_Sstar_Sstar_Sigma_As_In V_Sstar_S_Sigma_As_In V_S_Sstar_Sigma_As_In V_S_P_Sigma_In_As V_S_P_Sigma_As_In V_Sstar_P_Sigma_In_As V_Sstar_P_Sigma_As_In V_S_D_Sigma_In_As V_S_D_Sigma_As_In V_Sstar_D_Sigma_In_As V_Sstar_D_Sigma_As_In V_P_P_Sigma_As_In V_P_P_Pi_As_In V_P_D_Sigma_In_As V_P_D_Sigma_As_In V_P_D_Pi_In_As V_P_D_Pi_As_In V_D_D_Sigma_As_In V_D_D_Pi_As_In V_D_D_Delta_As_In InAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; //param_ref = "Klimeck et al., CMES 3, 601-642 (2002)"; param_ref = "Boykin et al., PRB 66, 125207 (2002)"; /* Al = AlInAs:x; In = 1.0-Al; //E_S_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_As; //E_Px_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_As; //E_Py_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_As; //E_Pz_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_As; //E_Sstar_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_As; E_S_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_Al; E_Px_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_Al; E_Py_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_Al; E_Pz_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_Al; E_Sstar_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_Al; E_Dxy_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_Al; E_Dyz_AlIn = E_Dxy_AlIn; E_Dz2_AlIn = E_Dxy_AlIn; E_Dxz_AlIn = E_Dxy_AlIn; E_Dx2~y2_AlIn = E_Dxy_AlIn; //E_Dxy_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_As; //E_Dyz_As = E_Dxy_As; //E_Dz2_As = E_Dxy_As; //E_Dxz_As = E_Dxy_As; //E_Dx2~y2_As = E_Dxy_As; V_S_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; //V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; //V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); //V_S_D_Sigma_H_As = -0; //V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; //V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; */ Ga = GaInAs:x; In = 1.0-Ga; E_S_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_Ga; E_Px_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_Ga; E_Py_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_Ga; E_Pz_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_Ga; E_Sstar_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_Ga; E_Dxy_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_Ga; E_Dyz_GaIn = E_Dxy_GaIn; E_Dz2_GaIn = E_Dxy_GaIn; E_Dxz_GaIn = E_Dxy_GaIn; E_Dx2~y2_GaIn = E_Dxy_GaIn; V_S_P_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_Ga_As; V_S_P_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_Ga; V_P_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_Ga_As; V_P_D_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_Ga; V_Sstar_P_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_Ga_As; V_Sstar_P_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_Ga; V_S_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_Ga_As; V_S_D_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_Ga; V_P_D_Pi_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_Ga_As; V_P_D_Pi_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_Ga; V_Sstar_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_Ga_As; V_Sstar_D_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_Ga; V_S_S_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_Ga_As; V_S_S_Sigma_As_GaIn = V_S_S_Sigma_GaIn_As ; V_Sstar_S_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_Ga_As; V_S_Sstar_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_Ga_As; V_S_Sstar_Sigma_As_GaIn = V_Sstar_S_Sigma_GaIn_As ; V_Sstar_S_Sigma_As_GaIn = V_S_Sstar_Sigma_GaIn_As ; V_Sstar_Sstar_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_Ga_As; V_Sstar_Sstar_Sigma_As_GaIn = V_Sstar_Sstar_Sigma_GaIn_As ; V_P_P_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_Ga_As; V_P_P_Sigma_As_GaIn = V_P_P_Sigma_GaIn_As ; V_P_P_Pi_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_Ga_As; V_P_P_Pi_As_GaIn = V_P_P_Pi_GaIn_As ; V_D_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_Ga_As; V_D_D_Sigma_As_GaIn = V_D_D_Sigma_GaIn_As ; V_D_D_Pi_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_Ga_As; V_D_D_Pi_As_GaIn = V_D_D_Pi_GaIn_As ; V_D_D_Delta_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_Ga_As; V_D_D_Delta_As_GaIn = V_D_D_Delta_GaIn_As ; V_S_S_Sigma_GaIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_GaIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_GaIn = -0; V_Sstar_S_Sigma_GaIn_H = -0; V_S_Sstar_Sigma_H_GaIn = -0; strain_exponent_V_S_S_Sigma_As_In = 1.92494; strain_exponent_V_S_P_Sigma_As_In = 1.57003; strain_exponent_V_S_P_Sigma_In_As = 1.57003; strain_exponent_V_Sstar_S_Sigma_As_In = 0.0608; strain_exponent_V_S_Sstar_Sigma_As_In = 0.0608; strain_exponent_V_Sstar_Sstar_Sigma_As_In = 0.00081; strain_exponent_V_S_D_Sigma_In_As = 1.76566; strain_exponent_V_S_D_Sigma_As_In = 1.76566; strain_exponent_V_P_P_Sigma_As_In = 2.06151; strain_exponent_V_P_P_Pi_As_In = 1.60247; strain_exponent_V_Sstar_P_Sigma_As_In = 1.94937; strain_exponent_V_Sstar_P_Sigma_In_As = 1.94937; strain_exponent_V_Sstar_D_Sigma_In_As = 2.02387; strain_exponent_V_Sstar_D_Sigma_As_In = 2.02387; strain_exponent_V_P_D_Sigma_In_As = 2.38382; strain_exponent_V_P_D_Sigma_As_In = 2.38382; strain_exponent_V_P_D_Pi_In_As = 2.45560; strain_exponent_V_P_D_Pi_As_In = 2.45560; strain_exponent_V_D_D_Sigma_As_In = 2.32291; strain_exponent_V_D_D_Pi_As_In = 1.61589; strain_exponent_V_D_D_Delta_As_In = 2.32960; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_As_In = 2.481447; strain_constant_C_S_S_As_In = 1.258286; strain_constant_C_Sstar_S_As_In = 1.086223; strain_constant_C_S_Sstar_As_In = 4.557774; strain_constant_C_S_P_As_In = 4.367575; strain_constant_C_S_P_In_As = 7.029660; strain_constant_C_Sstar_P_As_In = 3.298598; strain_constant_C_Sstar_P_In_As = 7.029496; strain_constant_C_S_D_As_In = 0.0; strain_constant_C_S_D_In_As = 0.187036; strain_constant_C_Sstar_D_As_In = 1.195042; strain_constant_C_Sstar_D_In_As = 1.769483; strain_constant_C_P_P_As_In = 4.624438; strain_constant_C_P_D_As_In = 0.0; strain_constant_C_P_D_In_As = 0.0; strain_constant_C_D_D_As_In = 0.246999; } group param_Hegde { param_ref = "Ganesh Hegde, 5/20/2011"; VBO = 0.0; VBO_ref = "VBO of 0.2264 eV is already included in parameter set."; E_S_In = -0.217902 + VBO; E_Px_In = 7.337585 + VBO; E_Py_In = 7.337585 + VBO; E_Pz_In = 7.337585 + VBO; E_Sstar_In = 15.148118 + VBO; E_Dxy_In = 13.096468 + VBO; E_Dyz_In = 13.096468 + VBO; E_Dz2_In = 13.096468 + VBO; E_Dxz_In = 13.096468 + VBO; E_Dx2~y2_In = 13.096468 + VBO; E_S_As = -5.659927 + VBO; E_Px_As = 4.876090 + VBO; E_Py_As = 4.876090 + VBO; E_Pz_As = 4.876090 + VBO; E_Sstar_As = 19.656233 + VBO; E_Dxy_As = 11.216874 + VBO; E_Dyz_As = 11.216874 + VBO; E_Dz2_As = 11.216874 + VBO; E_Dxz_As = 11.216874 + VBO; E_Dx2~y2_As = 11.216874 + VBO; V_S_P_Sigma_In_As = 4.652202; V_S_P_Sigma_As_In = 2.166416; V_P_D_Sigma_In_As = -1.459756; V_P_D_Sigma_As_In = -2.404382; V_Sstar_P_Sigma_In_As = 1.202253; V_Sstar_P_Sigma_As_In = 1.873772; V_S_D_Sigma_In_As = -3.909520; V_S_D_Sigma_As_In = -3.815474; V_P_D_Pi_In_As = 2.413410; V_P_D_Pi_As_In = 2.261775; V_Sstar_D_Sigma_In_As = -0.126256; V_Sstar_D_Sigma_As_In = -0.891548; V_S_S_Sigma_As_In = -2.110014; V_Sstar_S_Sigma_As_In = -1.984321; V_S_Sstar_Sigma_As_In = -0.814891; V_Sstar_Sstar_Sigma_As_In = -4.267815; V_P_P_Sigma_As_In = 4.505105; V_P_P_Pi_As_In = -1.645470; V_D_D_Sigma_As_In = -1.532638; V_D_D_Pi_As_In = 1.918809; V_D_D_Delta_As_In = -1.126755; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } group param_YaohuaTan { param_ref = "Yaohua Tan, April 2014"; VBO = -2.892266; E_S_In = 2.339666 +VBO; E_Px_In = 10.536588 +VBO; E_Py_In = 10.536588 +VBO; E_Pz_In = 10.536588 +VBO; E_Sstar_In = 20.493042 +VBO; E_Dz2_In = 29.931663 +VBO; E_Dxz_In = 29.931663 +VBO; E_Dyz_In = 29.931663 +VBO; E_Dxy_In = 29.931663 +VBO; E_Dx2~y2_In = 29.931663 +VBO; SO_P_In = 0.442068;//0.221034 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -6.087659 +VBO; E_Px_As = 5.663687 +VBO; E_Py_As = 5.663687 +VBO; E_Pz_As = 5.663687 +VBO; E_Sstar_As = 21.588928 +VBO; E_Dz2_As = 21.545846 +VBO; E_Dxz_As = 21.545846 +VBO; E_Dyz_As = 21.545846 +VBO; E_Dxy_As = 21.545846 +VBO; E_Dx2~y2_As = 21.545846 +VBO; SO_P_As = 0.263492;// 0.131746 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_In_As = -1.422328 ; V_Sstar_Sstar_Sigma_In_As = -3.701264 ; V_S_Sstar_Sigma_In_As = -1.464428 ; V_S_P_Sigma_In_As = 2.513641 ; V_Sstar_P_Sigma_In_As = 2.726999 ; V_S_D_Sigma_In_As = -1.718740 ; V_Sstar_D_Sigma_In_As = -0.328662 ; V_P_P_Sigma_In_As = 3.976277 ; V_P_P_Pi_In_As = -1.454740 ; V_P_D_Sigma_In_As = -1.744091 ; V_P_D_Pi_In_As = 2.911628 ; V_D_D_Sigma_In_As = -2.145743 ; V_D_D_Pi_In_As = 4.707750 ; V_D_D_Delta_In_As = -1.482808 ; E_P_D_In = 0.000000 ; V_Sstar_S_Sigma_As_In = -1.464428 ; V_P_S_Sigma_As_In = 2.513641 ; V_P_Sstar_Sigma_As_In = 2.726999 ; V_D_S_Sigma_As_In = -1.718740 ; V_D_Sstar_Sigma_As_In = -0.328662 ; V_D_P_Sigma_As_In = -1.744091 ; V_D_P_Pi_As_In = 2.911628 ; V_S_S_Sigma_As_In = -1.422328 ; V_Sstar_Sstar_Sigma_As_In = -3.701264 ; V_S_Sstar_Sigma_As_In = -1.026362 ; V_S_P_Sigma_As_In = 2.248418 ; V_Sstar_P_Sigma_As_In = 2.911047 ; V_S_D_Sigma_As_In = -1.896177 ; V_Sstar_D_Sigma_As_In = -0.313053 ; V_P_P_Sigma_As_In = 3.976277 ; V_P_P_Pi_As_In = -1.454740 ; V_P_D_Sigma_As_In = -2.795067 ; V_P_D_Pi_As_In = 2.852877 ; V_D_D_Sigma_As_In = -2.145743 ; V_D_D_Pi_As_In = 4.707750 ; V_D_D_Delta_As_In = -1.482808 ; E_P_D_As = 0.000000 ; V_Sstar_S_Sigma_In_As = -1.026362 ; V_P_S_Sigma_In_As = 2.248418 ; V_P_Sstar_Sigma_In_As = 2.911047 ; V_D_S_Sigma_In_As = -1.896177 ; V_D_Sstar_Sigma_In_As = -0.313053 ; V_D_P_Sigma_In_As = -2.795067 ; V_D_P_Pi_In_As = 2.852877 ; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } group param_Tan { VBO = 0.006 + 0.2243; VBO_ref = "VBO of -0.0063 eV is already included in parameter set."; E_S_In = -0.594635192265563 + VBO; E_Px_In = 7.10481426686099 + VBO; E_Py_In = 7.10481426686099 + VBO; E_Pz_In = 7.10481426686099 + VBO; E_Sstar_In = 22.4967070374622 + VBO; E_Dxy_In = 12.4429835960924 + VBO; E_Dyz_In = 12.4429835960924 + VBO; E_Dz2_In = 12.4429835960924 + VBO; E_Dxz_In = 12.4429835960924 + VBO; E_Dx2~y2_In = 12.4429835960924 + VBO; E_S_As = -5.87054563517632 + VBO; E_Px_As = 4.59088686399819 + VBO; E_Py_As = 4.59088686399819 + VBO; E_Pz_As = 4.59088686399819 + VBO; E_Sstar_As = 19.4171522653874 + VBO; E_Dxy_As = 13.0162072679036 + VBO; E_Dyz_As = 13.0162072679036 + VBO; E_Dz2_As = 13.0162072679036 + VBO; E_Dxz_As = 13.0162072679036 + VBO; E_Dx2~y2_As = 13.0162072679036 + VBO; V_S_S_Sigma_As_In = -1.71076916709418; V_Sstar_Sstar_Sigma_As_In = -5.18133335498477 ; V_Sstar_S_Sigma_As_In = -1.81021311247806; V_S_Sstar_Sigma_As_In = -1.07761383296462; V_S_P_Sigma_In_As = 4.51331956524809 ; V_S_P_Sigma_As_In = 3.01399525164681; V_Sstar_P_Sigma_In_As = 0.788703191217269; V_Sstar_P_Sigma_As_In = 1.67051721419450; V_S_D_Sigma_In_As = -3.23002912409307; V_S_D_Sigma_As_In = -2.90770706480327; V_Sstar_D_Sigma_In_As = 0.436662994566011; V_Sstar_D_Sigma_As_In = -2.26963932012580; V_P_P_Sigma_As_In = 4.74738905576946 ; V_P_P_Pi_As_In = -1.83291611060916; V_P_D_Pi_In_As = 2.97939388025122; V_P_D_Pi_As_In = 3.15766867975585 ; V_P_D_Sigma_In_As = -1.39620324018683; V_P_D_Sigma_As_In = -1.50732732233468; V_D_D_Sigma_As_In = -2.23010303298059; V_D_D_Pi_As_In = 2.91342112584177; V_D_D_Delta_As_In = -0.664710051155686; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Yaohua Tan 5/19/2011"; } group param_YaohuaTan_Aug2014 { param_ref = "Yaohua Tan 8/30/2014"; // VBO = -2.925267;//0 eV top VB; VBO = -3.515267;//-0.59 eV top VB E_S_In = 2.210183 +VBO ; E_Px_In = 8.189907 +VBO ; E_Py_In = 8.189907 +VBO ; E_Pz_In = 8.189907 +VBO ; E_Sstar_In = 22.812406 +VBO ; E_Dz2_In = 17.957513 +VBO ; E_Dxz_In = 17.957513 +VBO ; E_Dyz_In = 17.957513 +VBO ; E_Dxy_In = 17.957513 +VBO ; E_Dx2~y2_In = 17.957513 +VBO ; SO_P_In = 0.161781 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -6.393540 +VBO ; E_Px_As = 5.061517 +VBO ; E_Py_As = 5.061517 +VBO ; E_Pz_As = 5.061517 +VBO ; E_Sstar_As = 20.590468 +VBO ; E_Dz2_As = 15.350711 +VBO ; E_Dxz_As = 15.350711 +VBO ; E_Dyz_As = 15.350711 +VBO ; E_Dxy_As = 15.350711 +VBO ; E_Dx2~y2_As = 15.350711 +VBO ; SO_P_As = 0.139797 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_In_As = -1.436908 ; V_Sstar_Sstar_Sigma_In_As = -3.064668 ; V_S_Sstar_Sigma_In_As = -1.462001 ; V_S_P_Sigma_In_As = 2.409657 ; V_Sstar_P_Sigma_In_As = 3.307620 ; V_S_D_Sigma_In_As = -1.272541 ; V_Sstar_D_Sigma_In_As = -0.209075 ; V_P_P_Sigma_In_As = 3.497665 ; V_P_P_Pi_In_As = -1.091575 ; V_P_D_Sigma_In_As = -0.174571 ; V_P_D_Pi_In_As = 2.392616 ; V_D_D_Sigma_In_As = -1.718218 ; V_D_D_Pi_In_As = 2.008679 ; V_D_D_Delta_In_As = -1.483651 ; E_P_D_In = 0.000000 ; V_Sstar_S_Sigma_As_In = -1.462001 ; V_P_S_Sigma_As_In = 2.409657 ; V_P_Sstar_Sigma_As_In = 3.307620 ; V_D_S_Sigma_As_In = -1.272541 ; V_D_Sstar_Sigma_As_In = -0.209075 ; V_D_P_Sigma_As_In = -0.174571 ; V_D_P_Pi_As_In = 2.392616 ; V_S_S_Sigma_As_In = -1.436908 ; V_Sstar_Sstar_Sigma_As_In = -3.064668 ; V_S_Sstar_Sigma_As_In = -0.846857 ; V_S_P_Sigma_As_In = 2.006973 ; V_Sstar_P_Sigma_As_In = 0.922459 ; V_S_D_Sigma_As_In = 1.197778 ; V_Sstar_D_Sigma_As_In = 2.126329 ; V_P_P_Sigma_As_In = 3.497665 ; V_P_P_Pi_As_In = -1.091575 ; V_P_D_Sigma_As_In = -1.477629 ; V_P_D_Pi_As_In = 1.470699 ; V_D_D_Sigma_As_In = -1.718218 ; V_D_D_Pi_As_In = 2.008679 ; V_D_D_Delta_As_In = -1.483651 ; E_P_D_As = 0.000000 ; V_Sstar_S_Sigma_In_As = -0.846857 ; V_P_S_Sigma_In_As = 2.006973 ; V_P_Sstar_Sigma_In_As = 0.922459 ; V_D_S_Sigma_In_As = 1.197778 ; V_D_Sstar_Sigma_In_As = 2.126329 ; V_D_P_Sigma_In_As = -1.477629 ; V_D_P_Pi_In_As = 1.470699 ; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; V_S_S_Sigma_Ga_As = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_Ga_As = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_Ga_As = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_Ga_As = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_Ga_As = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_Ga_As = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_Ga_As = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_Ga_As = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_Ga_As = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_Ga_As = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_Ga_As = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_Ga_As = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_Ga_As = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_Ga_As = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_As_Ga = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_As_Ga = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_As_Ga = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_As_Ga = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_As_Ga = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_As_Ga = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_As_Ga = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_As_Ga = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_As_Ga = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_As_Ga = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_As_Ga = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_As_Ga = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_As_Ga = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_As_Ga = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_As_Ga = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_As_Ga = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_As_Ga = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_As_Ga = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_As_Ga = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_As_Ga = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_As_Ga = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_Ga_As = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_Ga_As = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_Ga_As = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_Ga_As = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_Ga_As = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_Ga_As = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_Ga_As = 1.548408;// 1.470699 + 1.626117; V_S_S_Sigma_In_Sb = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_In_Sb = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_In_Sb = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_In_Sb = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_In_Sb = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_In_Sb = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_In_Sb = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_In_Sb = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_In_Sb = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_In_Sb = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_In_Sb = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_In_Sb = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_In_Sb = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_In_Sb = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_Sb_In = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_Sb_In = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_Sb_In = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_Sb_In = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_Sb_In = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_Sb_In = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_Sb_In = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_Sb_In = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_Sb_In = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_Sb_In = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_Sb_In = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_Sb_In = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_Sb_In = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_Sb_In = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_Sb_In = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_Sb_In = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_Sb_In = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_Sb_In = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_Sb_In = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_Sb_In = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_Sb_In = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_In_Sb = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_In_Sb = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_In_Sb = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_In_Sb = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_In_Sb = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_In_Sb = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_In_Sb = 1.548408;// 1.470699 + 1.626117; } param_H = [-5.98010 3.58200 0.33330 6.49390 17.84110 17.84110 12.19540 12.19540 0.17630 0.12480 -1.47890 -3.85140 -2.13200 -1.22190 2.31590 2.80060 2.64670 1.90120 -2.58280 -2.44990 -0.84970 -0.83710 4.11880 -1.36870 -2.12220 -2.05840 1.54620 1.71060 -1.20090 2.18200 -1.77880 0.60583 ]; param = cp_4to1(param_H,a_ratio_p,a_ratio_p,a_ratio_z); param_ref = "Jancu Beltram PRB 1998"; Ev_offset = 0.0; strain = [0.0 0.0 3.348 3.662 1.498 4.259 1.776 1.762 1.740 1.696 0.488 2.0 2.0 2.0 2.0]; nbands = 10; par_BandEdge = cp_5to1(InAs:unit_cell,Misc:bandmodel,kx,ky,strain); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); X_all = mb2_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb2_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb2_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Delta_so = Vhh_E - Vso_E; kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_X_Camel = mb_E_kz_X_Camel(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Camel = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Camel,Misc:Ec_ind); Del_E_XG = E_X - Cgam_E; Del_E_LG = E_L - Cgam_E; Delta_Camel = E_kz_X_Camel - Cgam_E; CGamma_mlong_kz = mb_mlong_k(param,Ev_offset,par_BandEdge,kz,par_mass); CGamma_mtran_kz = mb_mtran_k(param,Ev_offset,par_BandEdge,kz,par_mass); par_massVhh = cp_2to1(Misc:Ehh_ind,10.0); par_massVhh_ref = "max_mass=10.0"; Vhh_mlong_001 = mb_mlong_k_001(param,Ev_offset,par_BandEdge,0.0,par_massVhh); Vhh_mlong_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,0.0,par_massVhh); Vhh_mlong_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,0.0,par_massVhh); par_massVlh = cp_2to1(Misc:Elh_ind,10.0); par_massVlh_ref = "max_mass=10.0"; Vlh_mlong_001 = mb_mlong_k_001(param,Ev_offset,par_BandEdge,0.0,par_massVlh); Vlh_mlong_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,0.0,par_massVlh); Vlh_mlong_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,0.0,par_massVlh); par_massVso = cp_2to1(Misc:Eso_ind,10.0); par_massVso_ref = "max_mass=10.0"; Vso_mlong_001 = mb_mlong_k_001(param,Ev_offset,par_BandEdge,0.0,par_massVso); } group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0+Phys:eps_par+Phys:eps_hydro; a_ratio_z = 1.0-2.0*InAs:Lattice:c12/InAs:Lattice:c11*Phys:eps_par+Phys:eps_hydro; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[V_$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_As; rule[V_$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Ga; rule[E_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; rule[V_$param$_H_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Ga; rule[V_$param$_Ga_H] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_H; rule[SO_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; rule[V_$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_As; rule[V_$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Al; rule[E_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Al; rule[V_$param$_H_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Al; rule[V_$param$_Al_H] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_H; rule[SO_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Al; // Hesam rule[V_$param$_Si_In] = (InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_Si)/2; rule[V_$param$_In_Si] = (InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As + Si:Bands:TB:sp3d5sstar_SO:param_Boykin:V_$param1$_Si_Si)/2; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; rule[SO_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; rule[$param$_GaIn_As] = GaInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_GaIn_As; rule[$param$_As_GaIn] = GaInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_GaIn; E_Dx2~y2_GaIn = GaInAs:x* 13.30709 + (1 - GaInAs:x) * 12.74846; rule[$param$_As_AlIn] = (1-AlInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + AlInAs:x * AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[$param$_AlIn_As] = (1-AlInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + AlInAs:x * AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; //defined by Daniel Mejia rule[$param$_P_GaIn] = 0.56*GaP:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_P + 0.44*InP:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_P; //end_defined //VBO = 0.21; VBO = 0.0; VBO_ref = "VBO of 0.2243eV is already included in parameter set."; E_S_In = -0.58193 + VBO; E_Px_In = 6.97163 + VBO; E_Py_In = 6.97163 + VBO; E_Pz_In = 6.97163 + VBO; E_Sstar_In = 19.94138 + VBO; E_Dxy_In = 13.30709 + VBO; E_Dyz_In = 13.30709 + VBO; E_Dz2_In = 13.30709 + VBO; E_Dxz_In = 13.30709 + VBO; E_Dx2~y2_In = 13.30709 + VBO; SO_S_In = 0; SO_P_In = 0.2624;// 2/3*Delta SO_D_In = 0; E_S_As = -5.50042 + VBO; E_Px_As = 4.15107 + VBO; E_Py_As = 4.15107 + VBO; E_Pz_As = 4.15107 + VBO; E_Sstar_As = 19.71059 + VBO; E_Dxy_As = 13.03169 + VBO; E_Dyz_As = 13.03169 + VBO; E_Dz2_As = 13.03169 + VBO; E_Dxz_As = 13.03169 + VBO; E_Dx2~y2_As = 13.03169 + VBO; SO_S_As = 0; SO_P_As = 0.34468;// 2/3*Delta SO_D_As = 0; V_S_P_Sigma_In_As = 2.80936; V_S_P_Sigma_As_In = 2.59823; V_P_D_Sigma_In_As = -1.97842; V_P_D_Sigma_As_In = -1.73141; V_Sstar_P_Sigma_In_As = 0.93734; V_Sstar_P_Sigma_As_In = 2.06766; V_S_D_Sigma_In_As = -2.29309; V_S_D_Sigma_As_In = -2.26837; V_P_D_Pi_In_As = 2.45602; V_P_D_Pi_As_In = 2.18886; V_Sstar_D_Sigma_In_As = -0.48899; V_Sstar_D_Sigma_As_In = -0.89937; V_S_S_Sigma_As_In = -1.69435; V_S_S_Sigma_In_As = V_S_S_Sigma_As_In ; V_Sstar_S_Sigma_As_In = -2.42674; V_S_Sstar_Sigma_As_In = -1.15987; V_Sstar_S_Sigma_In_As = V_S_Sstar_Sigma_As_In; V_S_Sstar_Sigma_In_As = V_Sstar_S_Sigma_As_In; V_Sstar_Sstar_Sigma_As_In = -4.21045; V_Sstar_Sstar_Sigma_In_As = V_Sstar_Sstar_Sigma_As_In; V_P_P_Sigma_As_In = 4.31064; V_P_P_Sigma_In_As = V_P_P_Sigma_As_In; V_P_P_Pi_As_In = -1.28895; V_P_P_Pi_In_As = V_P_P_Pi_As_In; V_D_D_Sigma_As_In = -1.58461; V_D_D_Sigma_In_As = V_D_D_Sigma_As_In ; V_D_D_Pi_As_In = 2.71793; V_D_D_Pi_In_As = V_D_D_Pi_As_In ; V_D_D_Delta_As_In = -0.50509; V_D_D_Delta_In_As = V_D_D_Delta_As_In ; //passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_In_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_As E_Px_As E_Sstar_In E_Sstar_As E_Dxy_In E_Dx_As SO_P_In SO_P_As V_S_S_Sigma_As_In V_Sstar_Sstar_Sigma_As_In V_Sstar_S_Sigma_As_In V_S_Sstar_Sigma_As_In V_S_P_Sigma_In_As V_S_P_Sigma_As_In V_Sstar_P_Sigma_In_As V_Sstar_P_Sigma_As_In V_S_D_Sigma_In_As V_S_D_Sigma_As_In V_Sstar_D_Sigma_In_As V_Sstar_D_Sigma_As_In V_P_P_Sigma_As_In V_P_P_Pi_As_In V_P_D_Sigma_In_As V_P_D_Sigma_As_In V_P_D_Pi_In_As V_P_D_Pi_As_In V_D_D_Sigma_As_In V_D_D_Pi_As_In V_D_D_Delta_As_In InAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; //param_ref = "Klimeck et al., CMES 3, 601-642 (2002)"; param_ref = "Boykin et al., PRB 66, 125207 (2002)"; strain_exponent_V_S_S_Sigma_As_In = 1.92494; strain_exponent_V_S_P_Sigma_As_In = 1.57003; strain_exponent_V_S_P_Sigma_In_As = 1.57003; strain_exponent_V_Sstar_S_Sigma_As_In = 0.0608; strain_exponent_V_S_Sstar_Sigma_As_In = 0.0608; strain_exponent_V_Sstar_Sstar_Sigma_As_In = 0.00081; strain_exponent_V_S_D_Sigma_In_As = 1.76566; strain_exponent_V_S_D_Sigma_As_In = 1.76566; strain_exponent_V_P_P_Sigma_As_In = 2.06151; strain_exponent_V_P_P_Pi_As_In = 1.60247; strain_exponent_V_Sstar_P_Sigma_As_In = 1.94937; strain_exponent_V_Sstar_P_Sigma_In_As = 1.94937; strain_exponent_V_Sstar_D_Sigma_In_As = 2.02387; strain_exponent_V_Sstar_D_Sigma_As_In = 2.02387; strain_exponent_V_P_D_Sigma_In_As = 2.38382; strain_exponent_V_P_D_Sigma_As_In = 2.38382; strain_exponent_V_P_D_Pi_In_As = 2.45560; strain_exponent_V_P_D_Pi_As_In = 2.45560; strain_exponent_V_D_D_Sigma_As_In = 2.32291; strain_exponent_V_D_D_Pi_As_In = 1.61589; strain_exponent_V_D_D_Delta_As_In = 2.32960; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_As_In = 2.481447; strain_constant_C_S_S_As_In = 1.258286; strain_constant_C_Sstar_S_As_In = 1.086223; strain_constant_C_S_Sstar_As_In = 4.557774; strain_constant_C_S_P_As_In = 4.367575; strain_constant_C_S_P_In_As = 7.029660; strain_constant_C_Sstar_P_As_In = 3.298598; strain_constant_C_Sstar_P_In_As = 7.029496; strain_constant_C_S_D_As_In = 0.0; strain_constant_C_S_D_In_As = 0.187036; strain_constant_C_Sstar_D_As_In = 1.195042; strain_constant_C_Sstar_D_In_As = 1.769483; strain_constant_C_P_P_As_In = 4.624438; strain_constant_C_P_D_As_In = 0.0; strain_constant_C_P_D_In_As = 0.0; strain_constant_C_D_D_As_In = 0.246999; } new_para_InAs_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan"; VBO = 0; E_shift = -2.980718; E_S_In = 2.175798 + E_shift + VBO; E_Px_In = 8.117073 + E_shift + VBO; E_Py_In = 8.117073 + E_shift + VBO; E_Pz_In = 8.117073 + E_shift + VBO; E_Sstar_In = 22.971989 + E_shift + VBO; E_Dz2_In = 16.001875 + E_shift + VBO; E_Dxz_In = 16.001875 + E_shift + VBO; E_Dyz_In = 16.001875 + E_shift + VBO; E_Dxy_In = 16.001875 + E_shift + VBO; E_Dx2~y2_In = 16.001875 + E_shift + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -6.150703 + E_shift + VBO; E_Px_As = 5.164780 + E_shift + VBO; E_Py_As = 5.164780 + E_shift + VBO; E_Pz_As = 5.164780 + E_shift + VBO; E_Sstar_As = 21.881775 + E_shift + VBO; E_Dz2_As = 15.349783 + E_shift + VBO; E_Dxz_As = 15.349783 + E_shift + VBO; E_Dyz_As = 15.349783 + E_shift + VBO; E_Dxy_As = 15.349783 + E_shift + VBO; E_Dx2~y2_As = 15.349783 + E_shift + VBO; SO_P_As = 0.348348 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_In_As = -1.418550 ; V_Sstar_Sstar_Sigma_In_As = -3.274119 ; V_S_Sstar_Sigma_In_As = -1.526712 ; V_S_P_Sigma_In_As = 2.400990 ; V_Sstar_P_Sigma_In_As = 2.810638 ; V_S_D_Sigma_In_As = -1.383009 ; V_Sstar_D_Sigma_In_As = -0.161425 ; V_P_P_Sigma_In_As = 3.569570 ; V_P_P_Pi_In_As = -1.165042 ; V_P_D_Sigma_In_As = -0.038037 ; V_P_D_Pi_In_As = 2.416638 ; V_D_D_Sigma_In_As = -1.599367 ; V_D_D_Pi_In_As = 1.666423 ; V_D_D_Delta_In_As = -1.366337 ; V_Sstar_S_Sigma_As_In = -1.526712 ; V_P_S_Sigma_As_In = 2.400990 ; V_P_Sstar_Sigma_As_In = 2.810638 ; V_D_S_Sigma_As_In = -1.383009 ; V_D_Sstar_Sigma_As_In = -0.161425 ; V_D_P_Sigma_As_In = -0.038037 ; V_D_P_Pi_As_In = 2.416638 ; V_S_S_Sigma_As_In = -1.418550 ; V_Sstar_Sstar_Sigma_As_In = -3.274119 ; V_S_Sstar_Sigma_As_In = -1.040112 ; V_S_P_Sigma_As_In = 2.423094 ; V_Sstar_P_Sigma_As_In = 1.396841 ; V_S_D_Sigma_As_In = -0.460637 ; V_Sstar_D_Sigma_As_In = -0.002862 ; V_P_P_Sigma_As_In = 3.569570 ; V_P_P_Pi_As_In = -1.165042 ; V_P_D_Sigma_As_In = -1.256645 ; V_P_D_Pi_As_In = 1.613087 ; V_D_D_Sigma_As_In = -1.599367 ; V_D_D_Pi_As_In = 1.666423 ; V_D_D_Delta_As_In = -1.366337 ; V_Sstar_S_Sigma_In_As = -1.040112 ; V_P_S_Sigma_In_As = 2.423094 ; V_P_Sstar_Sigma_In_As = 1.396841 ; V_D_S_Sigma_In_As = -0.460637 ; V_D_Sstar_Sigma_In_As = -0.002862 ; V_D_P_Sigma_In_As = -1.256645 ; V_D_P_Pi_In_As = 1.613087 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Feb 2014"; } group param_Hegde { param_ref = "Ganesh Hegde, 5/20/2011"; VBO = 0.0; VBO_ref = "VBO of 0.2264 eV is already included in parameter set."; E_S_In = -0.217902 + VBO; E_Px_In = 7.337585 + VBO; E_Py_In = 7.337585 + VBO; E_Pz_In = 7.337585 + VBO; E_Sstar_In = 15.148118 + VBO; E_Dxy_In = 13.096468 + VBO; E_Dyz_In = 13.096468 + VBO; E_Dz2_In = 13.096468 + VBO; E_Dxz_In = 13.096468 + VBO; E_Dx2~y2_In = 13.096468 + VBO; SO_S_In = 0; SO_P_In = 0.300000*2; SO_D_In = 0; E_S_As = -5.659927 + VBO; E_Px_As = 4.876090 + VBO; E_Py_As = 4.876090 + VBO; E_Pz_As = 4.876090 + VBO; E_Sstar_As = 19.656233 + VBO; E_Dxy_As = 11.216874 + VBO; E_Dyz_As = 11.216874 + VBO; E_Dz2_As = 11.216874 + VBO; E_Dxz_As = 11.216874 + VBO; E_Dx2~y2_As = 11.216874 + VBO; SO_S_As = 0; SO_P_As = 0.144206*2; SO_D_As = 0; V_S_P_Sigma_In_As = 4.652202; V_S_P_Sigma_As_In = 2.166416; V_P_D_Sigma_In_As = -1.459756; V_P_D_Sigma_As_In = -2.404382; V_Sstar_P_Sigma_In_As = 1.202253; V_Sstar_P_Sigma_As_In = 1.873772; V_S_D_Sigma_In_As = -3.909520; V_S_D_Sigma_As_In = -3.815474; V_P_D_Pi_In_As = 2.413410; V_P_D_Pi_As_In = 2.261775; V_Sstar_D_Sigma_In_As = -0.126256; V_Sstar_D_Sigma_As_In = -0.891548; V_S_S_Sigma_As_In = -2.110014; V_Sstar_S_Sigma_As_In = -1.984321; V_S_Sstar_Sigma_As_In = -0.814891; V_Sstar_Sstar_Sigma_As_In = -4.267815; V_P_P_Sigma_As_In = 4.505105; V_P_P_Pi_As_In = -1.645470; V_D_D_Sigma_As_In = -1.532638; V_D_D_Pi_As_In = 1.918809; V_D_D_Delta_As_In = -1.126755; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } group param_YaohuaTan { param_ref = "Yaohua Tan, April 2014"; VBO = -2.892266; E_S_In = 2.339666 +VBO; E_Px_In = 10.536588 +VBO; E_Py_In = 10.536588 +VBO; E_Pz_In = 10.536588 +VBO; E_Sstar_In = 20.493042 +VBO; E_Dz2_In = 29.931663 +VBO; E_Dxz_In = 29.931663 +VBO; E_Dyz_In = 29.931663 +VBO; E_Dxy_In = 29.931663 +VBO; E_Dx2~y2_In = 29.931663 +VBO; SO_P_In = 0.442068;//0.221034 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -6.087659 +VBO; E_Px_As = 5.663687 +VBO; E_Py_As = 5.663687 +VBO; E_Pz_As = 5.663687 +VBO; E_Sstar_As = 21.588928 +VBO; E_Dz2_As = 21.545846 +VBO; E_Dxz_As = 21.545846 +VBO; E_Dyz_As = 21.545846 +VBO; E_Dxy_As = 21.545846 +VBO; E_Dx2~y2_As = 21.545846 +VBO; SO_P_As = 0.263492;// 0.131746 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_In_As = -1.422328 ; V_Sstar_Sstar_Sigma_In_As = -3.701264 ; V_S_Sstar_Sigma_In_As = -1.464428 ; V_S_P_Sigma_In_As = 2.513641 ; V_Sstar_P_Sigma_In_As = 2.726999 ; V_S_D_Sigma_In_As = -1.718740 ; V_Sstar_D_Sigma_In_As = -0.328662 ; V_P_P_Sigma_In_As = 3.976277 ; V_P_P_Pi_In_As = -1.454740 ; V_P_D_Sigma_In_As = -1.744091 ; V_P_D_Pi_In_As = 2.911628 ; V_D_D_Sigma_In_As = -2.145743 ; V_D_D_Pi_In_As = 4.707750 ; V_D_D_Delta_In_As = -1.482808 ; E_P_D_In = 0.000000 ; V_Sstar_S_Sigma_As_In = -1.464428 ; V_P_S_Sigma_As_In = 2.513641 ; V_P_Sstar_Sigma_As_In = 2.726999 ; V_D_S_Sigma_As_In = -1.718740 ; V_D_Sstar_Sigma_As_In = -0.328662 ; V_D_P_Sigma_As_In = -1.744091 ; V_D_P_Pi_As_In = 2.911628 ; V_S_S_Sigma_As_In = -1.422328 ; V_Sstar_Sstar_Sigma_As_In = -3.701264 ; V_S_Sstar_Sigma_As_In = -1.026362 ; V_S_P_Sigma_As_In = 2.248418 ; V_Sstar_P_Sigma_As_In = 2.911047 ; V_S_D_Sigma_As_In = -1.896177 ; V_Sstar_D_Sigma_As_In = -0.313053 ; V_P_P_Sigma_As_In = 3.976277 ; V_P_P_Pi_As_In = -1.454740 ; V_P_D_Sigma_As_In = -2.795067 ; V_P_D_Pi_As_In = 2.852877 ; V_D_D_Sigma_As_In = -2.145743 ; V_D_D_Pi_As_In = 4.707750 ; V_D_D_Delta_As_In = -1.482808 ; E_P_D_As = 0.000000 ; V_Sstar_S_Sigma_In_As = -1.026362 ; V_P_S_Sigma_In_As = 2.248418 ; V_P_Sstar_Sigma_In_As = 2.911047 ; V_D_S_Sigma_In_As = -1.896177 ; V_D_Sstar_Sigma_In_As = -0.313053 ; V_D_P_Sigma_In_As = -2.795067 ; V_D_P_Pi_In_As = 2.852877 ; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } group param_Tan { VBO = 0.006 + 0.2243; VBO_ref = "VBO of -0.0063 eV is already included in parameter set."; E_S_In = -0.594635192265563 + VBO; E_Px_In = 7.10481426686099 + VBO; E_Py_In = 7.10481426686099 + VBO; E_Pz_In = 7.10481426686099 + VBO; E_Sstar_In = 22.4967070374622 + VBO; E_Dxy_In = 12.4429835960924 + VBO; E_Dyz_In = 12.4429835960924 + VBO; E_Dz2_In = 12.4429835960924 + VBO; E_Dxz_In = 12.4429835960924 + VBO; E_Dx2~y2_In = 12.4429835960924 + VBO; SO_S_In = 0; SO_P_In = 2*0.791946909021537;// 2/3*Delta SO_D_In = 0; E_S_As = -5.87054563517632 + VBO; E_Px_As = 4.59088686399819 + VBO; E_Py_As = 4.59088686399819 + VBO; E_Pz_As = 4.59088686399819 + VBO; E_Sstar_As = 19.4171522653874 + VBO; E_Dxy_As = 13.0162072679036 + VBO; E_Dyz_As = 13.0162072679036 + VBO; E_Dz2_As = 13.0162072679036 + VBO; E_Dxz_As = 13.0162072679036 + VBO; E_Dx2~y2_As = 13.0162072679036 + VBO; SO_S_As = 0; SO_P_As = 2*0.00921597337353759;// 2/3*Delta SO_D_As = 0; V_S_S_Sigma_As_In = -1.71076916709418; V_Sstar_Sstar_Sigma_As_In = -5.18133335498477 ; V_Sstar_S_Sigma_As_In = -1.81021311247806; V_S_Sstar_Sigma_As_In = -1.07761383296462; V_S_P_Sigma_In_As = 4.51331956524809 ; V_S_P_Sigma_As_In = 3.01399525164681; V_Sstar_P_Sigma_In_As = 0.788703191217269; V_Sstar_P_Sigma_As_In = 1.67051721419450; V_S_D_Sigma_In_As = -3.23002912409307; V_S_D_Sigma_As_In = -2.90770706480327; V_Sstar_D_Sigma_In_As = 0.436662994566011; V_Sstar_D_Sigma_As_In = -2.26963932012580; V_P_P_Sigma_As_In = 4.74738905576946 ; V_P_P_Pi_As_In = -1.83291611060916; V_P_D_Pi_In_As = 2.97939388025122; V_P_D_Pi_As_In = 3.15766867975585 ; V_P_D_Sigma_In_As = -1.39620324018683; V_P_D_Sigma_As_In = -1.50732732233468; V_D_D_Sigma_As_In = -2.23010303298059; V_D_D_Pi_As_In = 2.91342112584177; V_D_D_Delta_As_In = -0.664710051155686; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Yaohua Tan 5/19/2014"; } group param_YaohuaTan_Aug2014 { param_ref = "Yaohua Tan 08/30/2014"; // VBO = -2.925267;//0 eV top VB VBO = -3.515267;//-0.59 eV top VB E_S_In = 2.210183 +VBO ; E_Px_In = 8.189907 +VBO ; E_Py_In = 8.189907 +VBO ; E_Pz_In = 8.189907 +VBO ; E_Sstar_In = 22.812406 +VBO ; E_Dz2_In = 17.957513 +VBO ; E_Dxz_In = 17.957513 +VBO ; E_Dyz_In = 17.957513 +VBO ; E_Dxy_In = 17.957513 +VBO ; E_Dx2~y2_In = 17.957513 +VBO ; SO_P_In = 0.323562 ;// 0.161781 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -6.393540 +VBO ; E_Px_As = 5.061517 +VBO ; E_Py_As = 5.061517 +VBO ; E_Pz_As = 5.061517 +VBO ; E_Sstar_As = 20.590468 +VBO ; E_Dz2_As = 15.350711 +VBO ; E_Dxz_As = 15.350711 +VBO ; E_Dyz_As = 15.350711 +VBO ; E_Dxy_As = 15.350711 +VBO ; E_Dx2~y2_As = 15.350711 +VBO ; SO_P_As = 0.279594;// 0.139797 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_In_As = -1.436908 ; V_Sstar_Sstar_Sigma_In_As = -3.064668 ; V_S_Sstar_Sigma_In_As = -1.462001 ; V_S_P_Sigma_In_As = 2.409657 ; V_Sstar_P_Sigma_In_As = 3.307620 ; V_S_D_Sigma_In_As = -1.272541 ; V_Sstar_D_Sigma_In_As = -0.209075 ; V_P_P_Sigma_In_As = 3.497665 ; V_P_P_Pi_In_As = -1.091575 ; V_P_D_Sigma_In_As = -0.174571 ; V_P_D_Pi_In_As = 2.392616 ; V_D_D_Sigma_In_As = -1.718218 ; V_D_D_Pi_In_As = 2.008679 ; V_D_D_Delta_In_As = -1.483651 ; V_Sstar_S_Sigma_As_In = -1.462001 ; V_P_S_Sigma_As_In = 2.409657 ; V_P_Sstar_Sigma_As_In = 3.307620 ; V_D_S_Sigma_As_In = -1.272541 ; V_D_Sstar_Sigma_As_In = -0.209075 ; V_D_P_Sigma_As_In = -0.174571 ; V_D_P_Pi_As_In = 2.392616 ; V_S_S_Sigma_As_In = -1.436908 ; V_Sstar_Sstar_Sigma_As_In = -3.064668 ; V_S_Sstar_Sigma_As_In = -0.846857 ; V_S_P_Sigma_As_In = 2.006973 ; V_Sstar_P_Sigma_As_In = 0.922459 ; V_S_D_Sigma_As_In = 1.197778 ; V_Sstar_D_Sigma_As_In = 2.126329 ; V_P_P_Sigma_As_In = 3.497665 ; V_P_P_Pi_As_In = -1.091575 ; V_P_D_Sigma_As_In = -1.477629 ; V_P_D_Pi_As_In = 1.470699 ; V_D_D_Sigma_As_In = -1.718218 ; V_D_D_Pi_As_In = 2.008679 ; V_D_D_Delta_As_In = -1.483651 ; V_Sstar_S_Sigma_In_As = -0.846857 ; V_P_S_Sigma_In_As = 2.006973 ; V_P_Sstar_Sigma_In_As = 0.922459 ; V_D_S_Sigma_In_As = 1.197778 ; V_D_Sstar_Sigma_In_As = 2.126329 ; V_D_P_Sigma_In_As = -1.477629 ; V_D_P_Pi_In_As = 1.470699 ; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; V_S_S_Sigma_Ga_As = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_Ga_As = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_Ga_As = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_Ga_As = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_Ga_As = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_Ga_As = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_Ga_As = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_Ga_As = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_Ga_As = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_Ga_As = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_Ga_As = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_Ga_As = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_Ga_As = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_Ga_As = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_As_Ga = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_As_Ga = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_As_Ga = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_As_Ga = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_As_Ga = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_As_Ga = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_As_Ga = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_As_Ga = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_As_Ga = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_As_Ga = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_As_Ga = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_As_Ga = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_As_Ga = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_As_Ga = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_As_Ga = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_As_Ga = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_As_Ga = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_As_Ga = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_As_Ga = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_As_Ga = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_As_Ga = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_Ga_As = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_Ga_As = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_Ga_As = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_Ga_As = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_Ga_As = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_Ga_As = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_Ga_As = 1.548408;// 1.470699 + 1.626117; V_S_S_Sigma_In_Sb = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_In_Sb = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_In_Sb = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_In_Sb = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_In_Sb = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_In_Sb = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_In_Sb = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_In_Sb = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_In_Sb = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_In_Sb = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_In_Sb = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_In_Sb = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_In_Sb = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_In_Sb = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_Sb_In = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_Sb_In = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_Sb_In = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_Sb_In = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_Sb_In = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_Sb_In = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_Sb_In = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_Sb_In = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_Sb_In = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_Sb_In = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_Sb_In = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_Sb_In = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_Sb_In = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_Sb_In = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_Sb_In = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_Sb_In = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_Sb_In = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_Sb_In = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_Sb_In = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_Sb_In = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_Sb_In = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_In_Sb = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_In_Sb = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_In_Sb = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_In_Sb = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_In_Sb = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_In_Sb = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_In_Sb = 1.548408;// 1.470699 + 1.626117; } param_H = [-5.98010 3.58200 0.33330 6.49390 17.84110 17.84110 12.19540 12.19540 0.17630 0.12480 -1.47890 -3.85140 -2.13200 -1.22190 2.31590 2.80060 2.64670 1.90120 -2.58280 -2.44990 -0.84970 -0.83710 4.11880 -1.36870 -2.12220 -2.05840 1.54620 1.71060 -1.20090 2.18200 -1.77880 0.60583 ]; param = cp_4to1(param_H,a_ratio_p,a_ratio_p,a_ratio_z); param_ref = "Jancu Beltram PRB 1998"; Ev_offset = 0.0; strain = [0.0 0.0 3.348 3.662 1.498 4.259 1.776 1.762 1.740 1.696 0.488 2.0 2.0 2.0 2.0]; nbands = 10; par_BandEdge = cp_5to1(InAs:unit_cell,Misc:bandmodel,kx,ky,strain); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); X_all = mb2_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb2_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb2_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Delta_so = Vhh_E - Vso_E; kz_X = mb2_E_kz_X_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_X = mb2_E_kz_X_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_X = mb2_E_kz_X_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_X = mb2_E_kz_X_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_L = mb2_E_kz_L_Delta_kz(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); ky_L = mb2_E_kz_L_Delta_ky(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kx_L = mb2_E_kz_L_Delta_kx(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_L = mb2_E_kz_L_Delta_E(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_X = mb2_E_kz_X_Delta_m001_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_X = mb2_E_kz_X_Delta_m001_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_L = mb2_E_kz_X_Delta_m111_l(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mtrans_L = mb2_E_kz_X_Delta_m111_t(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); kz_X_Camel = mb_E_kz_X_Camel(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Camel = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Camel,Misc:Ec_ind); Del_E_XG = E_X - Cgam_E; Del_E_LG = E_L - Cgam_E; Delta_Camel = E_kz_X_Camel - Cgam_E; CGamma_mlong_kz = mb_mlong_k(param,Ev_offset,par_BandEdge,kz,par_mass); CGamma_mtran_kz = mb_mtran_k(param,Ev_offset,par_BandEdge,kz,par_mass); par_massVhh = cp_2to1(Misc:Ehh_ind,10.0); par_massVhh_ref = "max_mass=10.0"; Vhh_mlong_001 = mb_mlong_k_001(param,Ev_offset,par_BandEdge,0.0,par_massVhh); Vhh_mlong_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,0.0,par_massVhh); Vhh_mlong_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,0.0,par_massVhh); par_massVlh = cp_2to1(Misc:Elh_ind,10.0); par_massVlh_ref = "max_mass=10.0"; Vlh_mlong_001 = mb_mlong_k_001(param,Ev_offset,par_BandEdge,0.0,par_massVlh); Vlh_mlong_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,0.0,par_massVlh); Vlh_mlong_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,0.0,par_massVlh); par_massVso = cp_2to1(Misc:Eso_ind,10.0); par_massVso_ref = "max_mass=10.0"; Vso_mlong_001 = mb_mlong_k_001(param,Ev_offset,par_BandEdge,0.0,par_massVso); } group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = 19.67; luttinger_gamma2 = 8.37; luttinger_gamma3 = 9.29; Pcv = 17.0; Ev = 0.225; Eg = 0.42; SO_Coupling = 0.38; Ch_eff_mass = 0.023; ac = -6.66; av = 0.66; b = -1.8; d = -3.6; } param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain{ atom_list = "(In,As)"; In_label = 0; As_label = 1; H_label = 2; bond_pair = "[(In,As),(As,In)]"; VBO_In_As = -0.6938; VBO_As_In = VBO_In_As; VBO = 0.0; E_S_In = -7.640490 + VBO; E_Px_In = -0.338501 + VBO; E_Py_In = -0.338501 + VBO; E_Pz_In = -0.338501 + VBO; E_Sstar_In = 3.454740 + VBO; E_Dz2_In = 4.760218 + VBO; E_Dxz_In = 4.760218 + VBO; E_Dyz_In = 4.760218 + VBO; E_Dxy_In = 4.760218 + VBO; E_Dx2~y2_In = 4.760218 + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_As = -14.091639 + VBO; E_Px_As = -3.454659 + VBO; E_Py_As = -3.454659 + VBO; E_Pz_As = -3.454659 + VBO; E_Sstar_As = 4.100311 + VBO; E_Dz2_As = 2.560539 + VBO; E_Dxz_As = 2.560539 + VBO; E_Dyz_As = 2.560539 + VBO; E_Dxy_As = 2.560539 + VBO; E_Dx2~y2_As = 2.560539 + VBO; SO_P_As = 0.321862 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; I_S_S_In_As = 3.384882 ; I_P_P_In_As = 2.793186 ; I_Sstar_Sstar_In_As = 5.986731 ; I_D_D_In_As = 3.634816 ; Lambda_I_S_S_In_As = 1.669395 ; Lambda_I_P_P_In_As = 1.347167 ; Lambda_I_Sstar_Sstar_In_As = 0.825091 ; Lambda_I_D_D_In_As = 1.214806 ; I_S_S_As_In = 2.727405 ; I_P_P_As_In = 2.787714 ; I_Sstar_Sstar_As_In = 5.415096 ; I_D_D_As_In = 3.555686 ; Lambda_I_S_S_As_In = 1.293261 ; Lambda_I_P_P_As_In = 1.465357 ; Lambda_I_Sstar_Sstar_As_In = 0.832865 ; Lambda_I_D_D_As_In = 1.201554 ; V_S_S_Sigma_In_As = -1.960142 ; V_Sstar_Sstar_Sigma_In_As = -4.087250 ; V_S_Sstar_Sigma_In_As = -2.240957 ; V_S_P_Sigma_In_As = 3.145486 ; V_Sstar_P_Sigma_In_As = 2.695561 ; V_S_D_Sigma_In_As = -1.981963 ; V_Sstar_D_Sigma_In_As = -0.300710 ; V_P_P_Sigma_In_As = 4.262161 ; V_P_P_Pi_In_As = -1.446145 ; V_P_D_Sigma_In_As = -0.380249 ; V_P_D_Pi_In_As = 2.429960 ; V_D_D_Sigma_In_As = -0.955979 ; V_D_D_Pi_In_As = 1.785857 ; V_D_D_Delta_In_As = -1.761275 ; V_Sstar_S_Sigma_As_In = -2.240957 ; V_P_S_Sigma_As_In = 3.145486 ; V_P_Sstar_Sigma_As_In = 2.695561 ; V_D_S_Sigma_As_In = -1.981963 ; V_D_Sstar_Sigma_As_In = -0.300710 ; V_D_P_Sigma_As_In = -0.380249 ; V_D_P_Pi_As_In = 2.429960 ; strain_exponent_V_S_S_Sigma_In_As = 1.512855 ; strain_exponent_V_Sstar_Sstar_Sigma_In_As = 0.545005 ; strain_exponent_V_S_Sstar_Sigma_In_As = 1.237028 ; strain_exponent_V_S_P_Sigma_In_As = 1.094238 ; strain_exponent_V_Sstar_P_Sigma_In_As = 1.005648 ; strain_exponent_V_S_D_Sigma_In_As = 1.235901 ; strain_exponent_V_Sstar_D_Sigma_In_As = 0.894830 ; strain_exponent_V_P_P_Sigma_In_As = 0.926362 ; strain_exponent_V_P_P_Pi_In_As = 1.246184 ; strain_exponent_V_P_D_Sigma_In_As = 0.651365 ; strain_exponent_V_P_D_Pi_In_As = 0.618468 ; strain_exponent_V_D_D_Sigma_In_As = 0.498315 ; strain_exponent_V_D_D_Pi_In_As = 1.507309 ; strain_exponent_V_D_D_Delta_In_As = 1.437348 ; strain_exponent_V_Sstar_S_Sigma_As_In = 1.237028 ; strain_exponent_V_P_S_Sigma_As_In = 1.094238 ; strain_exponent_V_P_Sstar_Sigma_As_In = 1.005648 ; strain_exponent_V_D_S_Sigma_As_In = 1.235901 ; strain_exponent_V_D_Sstar_Sigma_As_In = 0.894830 ; strain_exponent_V_D_P_Sigma_As_In = 0.651365 ; strain_exponent_V_D_P_Pi_As_In = 0.618468 ; V_S_S_Sigma_As_In = -1.960142 ; V_Sstar_Sstar_Sigma_As_In = -4.087250 ; V_S_Sstar_Sigma_As_In = -1.339840 ; V_S_P_Sigma_As_In = 3.012208 ; V_Sstar_P_Sigma_As_In = 2.546047 ; V_S_D_Sigma_As_In = -1.642205 ; V_Sstar_D_Sigma_As_In = -0.457269 ; V_P_P_Sigma_As_In = 4.262161 ; V_P_P_Pi_As_In = -1.446145 ; V_P_D_Sigma_As_In = -1.002028 ; V_P_D_Pi_As_In = 2.243852 ; V_D_D_Sigma_As_In = -0.955979 ; V_D_D_Pi_As_In = 1.785857 ; V_D_D_Delta_As_In = -1.761275 ; V_Sstar_S_Sigma_In_As = -1.339840 ; V_P_S_Sigma_In_As = 3.012208 ; V_P_Sstar_Sigma_In_As = 2.546047 ; V_D_S_Sigma_In_As = -1.642205 ; V_D_Sstar_Sigma_In_As = -0.457269 ; V_D_P_Sigma_In_As = -1.002028 ; V_D_P_Pi_In_As = 2.243852 ; strain_exponent_V_S_S_Sigma_As_In = 1.512855 ; strain_exponent_V_Sstar_Sstar_Sigma_As_In = 0.545005 ; strain_exponent_V_S_Sstar_Sigma_As_In = 0.820605 ; strain_exponent_V_S_P_Sigma_As_In = 0.899074 ; strain_exponent_V_Sstar_P_Sigma_As_In = 0.578342 ; strain_exponent_V_S_D_Sigma_As_In = 1.598774 ; strain_exponent_V_Sstar_D_Sigma_As_In = 0.992399 ; strain_exponent_V_P_P_Sigma_As_In = 0.926362 ; strain_exponent_V_P_P_Pi_As_In = 1.246184 ; strain_exponent_V_P_D_Sigma_As_In = 0.499651 ; strain_exponent_V_P_D_Pi_As_In = 0.767259 ; strain_exponent_V_D_D_Sigma_As_In = 0.498315 ; strain_exponent_V_D_D_Pi_As_In = 1.507309 ; strain_exponent_V_D_D_Delta_As_In = 1.437348 ; strain_exponent_V_Sstar_S_Sigma_In_As = 0.820605 ; strain_exponent_V_P_S_Sigma_In_As = 0.899074 ; strain_exponent_V_P_Sstar_Sigma_In_As = 0.578342 ; strain_exponent_V_D_S_Sigma_In_As = 1.598774 ; strain_exponent_V_D_Sstar_Sigma_In_As = 0.992399 ; strain_exponent_V_D_P_Sigma_In_As = 0.499651 ; strain_exponent_V_D_P_Pi_In_As = 0.767259 ; strain_env_V_S_S_Sigma_In_As = 0.000025 ; strain_env_V_Sstar_Sstar_Sigma_In_As = 0.000019 ; strain_env_V_S_Sstar_Sigma_In_As = 0.000004 ; strain_env_V_S_P_Sigma_In_As = 2.462208 ; strain_env_V_Sstar_P_Sigma_In_As = 0.337534 ; strain_env_V_S_D_Sigma_In_As = -8.095926 ; strain_env_V_Sstar_D_Sigma_In_As = -0.617824 ; strain_env_V_P_P_Sigma_In_As = 0.322436 ; strain_env_V_P_P_Pi_In_As = -2.286717 ; strain_env_V_P_D_Sigma_In_As = -8.752998 ; strain_env_V_P_D_Pi_In_As = 0.746068 ; strain_env_V_D_D_Sigma_In_As = -0.366472 ; strain_env_V_D_D_Pi_In_As = 7.854289 ; strain_env_V_D_D_Delta_In_As = -3.293402 ; strain_env_V_Sstar_S_Sigma_As_In = 0.000004 ; strain_env_V_P_S_Sigma_As_In = 2.462208 ; strain_env_V_P_Sstar_Sigma_As_In = 0.337534 ; strain_env_V_D_S_Sigma_As_In = -8.095926 ; strain_env_V_D_Sstar_Sigma_As_In = -0.617824 ; strain_env_V_D_P_Sigma_As_In = -8.752998 ; strain_env_V_D_P_Pi_As_In = 0.746068 ; strain_env_V_S_S_Sigma_As_In = 0.000025 ; strain_env_V_Sstar_Sstar_Sigma_As_In = 0.000019 ; strain_env_V_S_Sstar_Sigma_As_In = 0.000006 ; strain_env_V_S_P_Sigma_As_In = 0.843603 ; strain_env_V_Sstar_P_Sigma_As_In = 0.534541 ; strain_env_V_S_D_Sigma_As_In = -4.097404 ; strain_env_V_Sstar_D_Sigma_As_In = -0.611874 ; strain_env_V_P_P_Sigma_As_In = 0.322436 ; strain_env_V_P_P_Pi_As_In = -2.286717 ; strain_env_V_P_D_Sigma_As_In = -2.537176 ; strain_env_V_P_D_Pi_As_In = 0.301686 ; strain_env_V_D_D_Sigma_As_In = -0.366472 ; strain_env_V_D_D_Pi_As_In = 7.854289 ; strain_env_V_D_D_Delta_As_In = -3.293402 ; strain_env_V_Sstar_S_Sigma_In_As = 0.000006 ; strain_env_V_P_S_Sigma_In_As = 0.843603 ; strain_env_V_P_Sstar_Sigma_In_As = 0.534541 ; strain_env_V_D_S_Sigma_In_As = -4.097404 ; strain_env_V_D_Sstar_Sigma_In_As = -0.611874 ; strain_env_V_D_P_Sigma_In_As = -2.537176 ; strain_env_V_D_P_Pi_In_As = 0.301686 ; strain_env_exponent_V_S_S_Sigma_In_As = 1.175131 ; strain_env_exponent_V_Sstar_Sstar_Sigma_In_As = 1.175131 ; strain_env_exponent_V_S_Sstar_Sigma_In_As = 1.175131 ; strain_env_exponent_V_S_P_Sigma_In_As = 1.175131 ; strain_env_exponent_V_Sstar_P_Sigma_In_As = 1.175131 ; strain_env_exponent_V_S_D_Sigma_In_As = 1.175131 ; strain_env_exponent_V_Sstar_D_Sigma_In_As = 1.175131 ; strain_env_exponent_V_P_P_Sigma_In_As = 1.175131 ; strain_env_exponent_V_P_P_Pi_In_As = 1.175131 ; strain_env_exponent_V_P_D_Sigma_In_As = 1.175131 ; strain_env_exponent_V_P_D_Pi_In_As = 1.175131 ; strain_env_exponent_V_D_D_Sigma_In_As = 1.175131 ; strain_env_exponent_V_D_D_Pi_In_As = 1.175131 ; strain_env_exponent_V_D_D_Delta_In_As = 1.175131 ; strain_env_exponent_V_Sstar_S_Sigma_As_In = 1.175131 ; strain_env_exponent_V_P_S_Sigma_As_In = 1.175131 ; strain_env_exponent_V_P_Sstar_Sigma_As_In = 1.175131 ; strain_env_exponent_V_D_S_Sigma_As_In = 1.175131 ; strain_env_exponent_V_D_Sstar_Sigma_As_In = 1.175131 ; strain_env_exponent_V_D_P_Sigma_As_In = 1.175131 ; strain_env_exponent_V_D_P_Pi_As_In = 1.175131 ; strain_env_exponent_V_S_S_Sigma_As_In = 1.175131 ; strain_env_exponent_V_Sstar_Sstar_Sigma_As_In = 1.175131 ; strain_env_exponent_V_S_Sstar_Sigma_As_In = 1.175131 ; strain_env_exponent_V_S_P_Sigma_As_In = 1.175131 ; strain_env_exponent_V_Sstar_P_Sigma_As_In = 1.175131 ; strain_env_exponent_V_S_D_Sigma_As_In = 1.175131 ; strain_env_exponent_V_Sstar_D_Sigma_As_In = 1.175131 ; strain_env_exponent_V_P_P_Sigma_As_In = 1.175131 ; strain_env_exponent_V_P_P_Pi_As_In = 1.175131 ; strain_env_exponent_V_P_D_Sigma_As_In = 1.175131 ; strain_env_exponent_V_P_D_Pi_As_In = 1.175131 ; strain_env_exponent_V_D_D_Sigma_As_In = 1.175131 ; strain_env_exponent_V_D_D_Pi_As_In = 1.175131 ; strain_env_exponent_V_D_D_Delta_As_In = 1.175131 ; strain_env_exponent_V_Sstar_S_Sigma_In_As = 1.175131 ; strain_env_exponent_V_P_S_Sigma_In_As = 1.175131 ; strain_env_exponent_V_P_Sstar_Sigma_In_As = 1.175131 ; strain_env_exponent_V_D_S_Sigma_In_As = 1.175131 ; strain_env_exponent_V_D_Sstar_Sigma_In_As = 1.175131 ; strain_env_exponent_V_D_P_Sigma_In_As = 1.175131 ; strain_env_exponent_V_D_P_Pi_In_As = 1.175131 ; I_env_S_S_In_As = 0.000000 ; I_env_P_P_In_As = 7.729757 ; I_env_Sstar_Sstar_In_As = 0.000000 ; I_env_Sstar_S_In_As = 0.000000 ; I_env_S_Sstar_In_As = 0.000000 ; I_env_D_D_In_As = 29.618009 ; I_env_S_P_In_As = 23.250869 ; I_env_S_D_In_As = 0.000000 ; I_env_Sstar_D_In_As = 0.000000 ; I_env_Sstar_P_In_As = -1.901385 ; I_env_P_D_In_As = 1.083013 ; I_env_P_S_In_As = 23.250869 ; I_env_P_Sstar_In_As = -1.901385 ; I_env_D_S_In_As = 0.000000 ; I_env_D_Sstar_In_As = 0.000000 ; I_env_D_P_In_As = 1.083013 ; Lambda_I_env_S_S_In_As = 0.000000 ; Lambda_I_env_P_P_In_As = 3.687215 ; Lambda_I_env_Sstar_Sstar_In_As = 0.000000 ; Lambda_I_env_S_Sstar_In_As = 0.000000 ; Lambda_I_env_Sstar_S_In_As = 0.000000 ; Lambda_I_env_D_D_In_As = 1.423124 ; Lambda_I_env_S_P_In_As = 0.993084 ; Lambda_I_env_S_D_In_As = 0.000000 ; Lambda_I_env_Sstar_D_In_As = 0.000000 ; Lambda_I_env_Sstar_P_In_As = 1.309028 ; Lambda_I_env_P_D_In_As = 0.485639 ; Lambda_I_env_P_S_In_As = 0.993084 ; Lambda_I_env_P_Sstar_In_As = 1.309028 ; Lambda_I_env_D_S_In_As = 0.000000 ; Lambda_I_env_D_Sstar_In_As = 0.000000 ; Lambda_I_env_D_P_In_As = 0.485639 ; I_env_S_S_As_In = 0.000000 ; I_env_P_P_As_In = 3.876552 ; I_env_Sstar_Sstar_As_In = 0.000000 ; I_env_Sstar_S_As_In = 0.000000 ; I_env_S_Sstar_As_In = 0.000000 ; I_env_D_D_As_In = 29.641809 ; I_env_S_P_As_In = 0.527271 ; I_env_S_D_As_In = 0.000000 ; I_env_Sstar_D_As_In = 0.000000 ; I_env_Sstar_P_As_In = -1.068309 ; I_env_P_D_As_In = 0.340235 ; I_env_P_S_As_In = 0.527271 ; I_env_D_S_As_In = 0.000000 ; I_env_D_Sstar_As_In = 0.000000 ; I_env_P_Sstar_As_In = -1.068309 ; I_env_D_P_As_In = 0.340235 ; Lambda_I_env_S_S_As_In = 0.000000 ; Lambda_I_env_P_P_As_In = 3.315905 ; Lambda_I_env_Sstar_Sstar_As_In = 0.000000 ; Lambda_I_env_S_Sstar_As_In = 0.000000 ; Lambda_I_env_Sstar_S_As_In = 0.000000 ; Lambda_I_env_D_D_As_In = 1.120855 ; Lambda_I_env_S_P_As_In = 0.361675 ; Lambda_I_env_S_D_As_In = 0.000000 ; Lambda_I_env_Sstar_D_As_In = 0.000000 ; Lambda_I_env_Sstar_P_As_In = 3.345605 ; Lambda_I_env_P_D_As_In = 0.613064 ; Lambda_I_env_P_S_As_In = 0.361675 ; Lambda_I_env_D_S_As_In = 0.000000 ; Lambda_I_env_D_Sstar_As_In = 0.000000 ; Lambda_I_env_P_Sstar_As_In = 3.345605 ; Lambda_I_env_D_P_As_In = 0.613064 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_In = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_As = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In = -0; } } // TB } // Bands } group AlAs { onit_cell = 0.2833; type = "III_V"; group Lattice { variables = "Phys:Tkel"; a_lattice = 0.56611*(1.0+5.2E-6*(Phys:Tkel-300)); a_lattice_ref = "Adachi 85"; a_lattice_unit = nm; bond_length_Al_As = sqrt(3)/4*a_lattice; bond_length_As_Al = sqrt(3)/4*a_lattice; mass_dens = 3.729; epsilon_dc = 10.06; epsilon_dc_ref = "Madelung"; epsilon_inf = 8.16; epsilon_inf_ref = "Madelung"; w_pop = 0.05009; w_pop_ref = "Data in Science and Technology - Semiconductors, Group IV Elements and III-V Compounds, pg. 128 (1991)."; c11 = 1.250; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.534; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.542; c44_ref = "van de Walle PRB 39, 1871 (1989)"; c_elastic = cp_3to1(c11,c12,c44); sv_100 = 4.73+0.69+0.26; sv_100_ref = "same as AlGaAs expression"; sv_110 = 5.23+0.78+0.28; sv_110_ref = "same as AlGaAs expression"; sv_111 = 5.39+0.79+0.30; sv_111_ref = "same as AlGaAs expression"; piezo_e14 = -0.23; piezo_e14_ref = "Adachi 2005"; strain_alpha = 41.49; strain_beta = 8.94; strain_ref = "Martin, PRB 1 (1970)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; strain_alpha_Al_As = strain_alpha ; strain_alpha_As_Al = strain_alpha; strain_beta_As_Al_Al= strain_beta; strain_beta_Al_As_As = strain_beta; strain_beta_As_Ga_Al= sqrt(AlAs:Lattice:strain_beta_Al_As_As * GaAs:Lattice:strain_beta_Ga_As_As); strain_beta_As_Al_Ga= strain_beta_As_Ga_Al; strain_alpha_As_Ga = GaAs:Lattice:strain_alpha_As_Ga; strain_alpha_Ga_As = strain_alpha_As_Ga ; Al_mass = 26.98; As_mass = 74.9216; cation = "Al"; anion = "As"; crystal_structure = "zincblende"; } group Transport { variables = ""; emobility1 = 400; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 400; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 40; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 400; hmobility1_ref = "?"; hmobility2 = 320; hmobility2_ref = "?"; hmobility3 = 50; hmobility3_ref = "?"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; Qc = 0.658;// (CB offset)/(CB+VB offset) w.r.t GaAs // defaults. note: AlAs has CB minimum at X Ev = GaAs:Bands:BandEdge:Ev - 0.530; Eg = Eg_X; Ec = Ev + Eg_X; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0); mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0); // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 3.099 - 0.885E-3*Phys:Tkel^2 / (530+Phys:Tkel); Ec_Gamma = Ev + Eg_Gamma; ml_Gamma = 0.15; mt_Gamma = ml_Gamma; a_def_Gamma = -5.64; a_gap_def_Gamma = -8.14; // heavy hole ml_hh = 0.75; mt_hh = ml_hh; a_def_hh = 2.47; b_def_hh =-2.3; a_b_def_hh_ref = "Band parameters for IIIV compound semiconductors and their alloys, JAP 2001"; a_def_Gamma = 2.47; a_def_Gamma_ref = "van de Walle PRB 39, 1871 (1989)"; b_def_Gamma = -1.7; b_def_Gamma_ref = "take GaAs value since they are all close and no value for AlAs in van de Walle PRB 39, 1871 (1989)"; // light hole ml_lh = 0.160; mt_lh = ml_lh; // split-off - Vurgaftman 2001 Delta0 = 0.28; ml_so = 0.28; // CB at L-point - Vurgaftman 2001 Eg_L = 2.46 - 0.604E-3*Phys:Tkel^2 / (Phys:Tkel+204); Ec_L = Ev + Eg_L; ml_L = 1.32; mt_L = 0.15; // CB at X-point - Vurgaftman 2001 Eg_X = 2.24 - 0.70E-3*Phys:Tkel^2 / (Phys:Tkel+530); Ec_X = Ev + Eg_X; ml_X = 0.97; mt_X = 0.22; a_def_X = 4.09; a_def_X_ref = "van de Walle PRB 39, 1871 (1989)"; xi_u_def_X = 8.61; xi_u_def_X_ref = "take the GaAs value no value for AlAs in van de Walle PRB 39, 1871 (1989)"; electron_affinity = 3.50; } group TB { group s { group cubic { V_S_S_Sigma_AlAs_AlAs = -Phys:hbar*Phys:hbar / (2*AlAs:Lattice:a_lattice*AlAs:Lattice:a_lattice*AlAs:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_AlAs = -6.0*V_S_S_Sigma_AlAs_AlAs + AlAs:Bands:BandEdge:Ec; V_S_S_Sigma_AlAs_Si = 0.5*(V_S_S_Sigma_AlAs_AlAs + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_AlAs_Ge = 0.5*(V_S_S_Sigma_AlAs_AlAs + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_AlAs_SiO2 = 0.5*(V_S_S_Sigma_AlAs_AlAs + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_AlAs_GaAs = 0.5*(V_S_S_Sigma_AlAs_AlAs + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_AlAs_InAs = 0.5*(V_S_S_Sigma_AlAs_AlAs + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_GaP = 0.5*(V_S_S_Sigma_AlAs_AlAs + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_AlAs_InP = 0.5*(V_S_S_Sigma_AlAs_AlAs + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlAs_AlP = 0.5*(V_S_S_Sigma_AlAs_AlAs + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_AlAs_GaSb = 0.5*(V_S_S_Sigma_AlAs_AlAs + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlAs_AlSb = 0.5*(V_S_S_Sigma_AlAs_AlAs + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlAs_InSb = 0.5*(V_S_S_Sigma_AlAs_AlAs + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlAs_AlGaAs = 0.5*(V_S_S_Sigma_AlAs_AlAs + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_AlAs_In53GaAs = 0.5*(V_S_S_Sigma_AlAs_AlAs + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_AlAs_In52AlAs = 0.5*(V_S_S_Sigma_AlAs_AlAs + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_AlAs_H = -10; passivation_potential = 125; } param_set = cubic; group param_zincblende { E_S_Al = 2.7260 ; E_S_As = 4.5384 ; V_S_S_Sigma_Al_As = -9.5398; V_S_S_Sigma_As_Al = -9.5398; V_S_S_Sigma_GaIn_As = GaInAs:x * GaAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_Ga_As + (1 - GaInAs:x )*InAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_In_As ; V_S_S_Sigma_As_GaIn = GaInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_GaIn_As; } } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlAs:Bands:BandEdge:Ec_Gamma; param2 = AlAs:Bands:BandEdge:ml_Gamma; param3 = AlAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_AlAs = 3.0118 + AlAs:Bands:BandEdge:Ev; E_Sstar_AlAs = -0.3768 + AlAs:Bands:BandEdge:Ev; V_S_S_Sigma_AlAs_AlAs = -0.1413; V_Sstar_Sstar_Sigma_AlAs_AlAs = 0.0628; V_S_Sstar_Sigma_AlAs_AlAs = 0; V_Sstar_S_Sigma_AlAs_AlAs = 0; V_S_S_Sigma_AlAs_GaAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs) + 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_GaAs_AlAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs) + 0.5*(GaAs:Bands:TB:VBCB:param1:V_S_S_Sigma_GaAs_GaAs); V_Sstar_Sstar_Sigma_AlAs_GaAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs); V_Sstar_Sstar_Sigma_GaAs_AlAs = 0.5*(GaAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs); V_S_Sstar_Sigma_AlAs_GaAs = 0; V_S_Sstar_Sigma_GaAs_AlAs = 0; V_Sstar_S_Sigma_AlAs_GaAs = 0; V_Sstar_S_Sigma_GaAs_AlAs = 0; V_S_S_Sigma_AlAs_InAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_InAs_AlAs = 0.5*(AlAs:Bands:TB:VBCB:param1:V_S_S_Sigma_AlAs_AlAs) + 0.5*(InAs:Bands:TB:VBCB:param1:V_S_S_Sigma_InAs_InAs); V_Sstar_Sstar_Sigma_AlAs_InAs = 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InAs_InAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs); V_Sstar_Sstar_Sigma_InAs_AlAs = 0.5*(InAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_InAs) + 0.5*(AlAs:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlAs_AlAs); V_S_Sstar_Sigma_AlAs_InAs = 0; V_S_Sstar_Sigma_InAs_AlAs = 0; V_Sstar_S_Sigma_AlAs_InAs = 0; V_Sstar_S_Sigma_InAs_AlAs = 0; } param_set = param1; } group sp3sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } group param_NEMO1D { VBO = -0.53; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_As = -7.73823 + VBO; E_Px_As = 0.872374 + VBO; E_Py_As = 0.872374 + VBO; E_Pz_As = 0.872374 + VBO; E_Sstar_As = 7.37351 + VBO; E_S_Al = -1.10174 + VBO; E_Px_Al = 3.47577 + VBO; E_Py_Al = 3.47577 + VBO; E_Pz_Al = 3.47577 + VBO; E_Sstar_Al = 6.61577 + VBO; V_S_S = -6.6642; V_X_X = 1.878; V_X_Y = 3.86; V_S_P_As_Al = 5.6; V_S_P_Al_As = 6.8; V_Sstar_P_As_Al = 4.22; V_Sstar_P_Al_As = 7.3; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_Al_As = V_S_S / 4; V_S_P_Sigma_Al_As = (3^0.5)/4 * V_S_P_Al_As; V_S_P_Sigma_As_Al = (3^0.5)/4 * V_S_P_As_Al; V_Sstar_S_Sigma_Al_As = 0; V_S_Sstar_Sigma_Al_As = 0; V_Sstar_Sstar_Sigma_Al_As = 0; V_Sstar_P_Sigma_Al_As = (3^0.5)/4 * V_Sstar_P_Al_As; V_Sstar_P_Sigma_As_Al = (3^0.5)/4 * V_Sstar_P_As_Al; V_P_P_Sigma_Al_As = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Al_As = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; } param = [ -7.627282 0.983318 -1.142992 3.586718 7.484452 6.726718 -6.664200 1.878000 3.860000 5.600000 7.600000 4.220000 8.300000 0.000000 0.000000]; param_ref = "Boykin"; Ev_offset = -0.545148; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -7.738226 0.872374 -1.101736 3.475774 7.373508 6.615774 -6.664200 1.878000 3.860000 5.600000 6.800000 4.220000 7.300000 0.420000 0.024000]; param_ref = "Boykin AlAsNNso.3s"; Ev_offset = -0.545148; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_NEMO1D; param_set_ref = "determines which parameter set is taken by default"; group param_NEMO1D { VBO = -0.53; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_As = -7.73823 + VBO; E_Px_As = 0.872374 + VBO; E_Py_As = 0.872374 + VBO; E_Pz_As = 0.872374 + VBO; E_Sstar_As = 7.37351 + VBO; SO_S_As = 0; SO_P_As = 0.28; E_S_Al = -1.10174 + VBO; E_Px_Al = 3.47577 + VBO; E_Py_Al = 3.47577 + VBO; E_Pz_Al = 3.47577 + VBO; E_Sstar_Al = 6.61577 + VBO; SO_S_Al = 0; SO_P_Al = 0.016; V_S_S = -6.6642; V_X_X = 1.878; V_X_Y = 3.86; V_S_P_As_Al = 5.6; V_S_P_Al_As = 6.8; V_Sstar_P_As_Al = 4.22; V_Sstar_P_Al_As = 7.3; passivation_potential = 100; param = "[ E_S_Al E_Px_Al E_S_As E_Px_As E_Sstar_Al E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_Al_As V_S_P_As_Al V_Sstar_P_Al_As V_Sstar_P_As_Al 3*SO_P_Al 3*SO_P_As ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_Al_As = V_S_S / 4; V_S_P_Sigma_Al_As = (3^0.5)/4 * V_S_P_Al_As; V_S_P_Sigma_As_Al = (3^0.5)/4 * V_S_P_As_Al; V_Sstar_S_Sigma_Al_As = 0; V_S_Sstar_Sigma_Al_As = 0; V_Sstar_Sstar_Sigma_Al_As = 0; V_Sstar_P_Sigma_Al_As = (3^0.5)/4 * V_Sstar_P_Al_As; V_Sstar_P_Sigma_As_Al = (3^0.5)/4 * V_Sstar_P_As_Al; V_P_P_Sigma_Al_As = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Al_As = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; } param = AlAs:Bands:TB:Bands_10_so:param; Ev_offset = -0.545148; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group Bands_10_so_s_new { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*AlAs:Lattice:c12/AlAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 13.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_old = AlAs:Bands:TB:Bands_10_so:param; unstrnd_cubic_cell_length = 2.0*AlAs:unit_cell; param = param_2_new(param_old,unstrnd_cubic_cell_length,a_ratio_p,a_ratio_p,a_ratio_z); strain = [0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 27.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 27.0]; Ev_offset = -0.545148; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kx,ky,strain); a_z = a_ratio_z*unstrnd_cubic_cell_length; a_xy = a_ratio_p*unstrnd_cubic_cell_length; Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); Gamma_all = mb_gamma_all(param,Ev_offset,par_BandEdge); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; X_all = mb_X_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); L_all = mb_L_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Edge_all = mb_edge_all(param,Ev_offset,par_BandEdge,par_mass,Misc:Ec_ind); Band_E_k_all = mb_E_k_all(param,Ev_offset,par_BandEdge,kz); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-7.520109 0.341561 -1.797609 2.803311 7.195801 5.719251 -7.160000 1.940000 4.500000 5.072000 8.000000 3.280000 1.750000 0.140000 0.008000 -0.010000 0.000000 0.000000 0.040000 0.040000 0.020000 0.100000 0.376900 -0.200000 0.660000 -1.200000 -0.010000 0.000000 0.000000 0.073000 0.040000 0.030000 0.030000 0.495350 -0.166950 0.870000 -2.200000]; param_ref = "Boykin AlAs_n14s"; Ev_offset = -0.545148; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = AlAs:Bands:TB:sp3sstar_2N:param; Ev_offset = -0.545148; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3d5sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*AlAs:Lattice:c12/AlAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; //param_set = param_AlSb; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_In_As] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_In_As; rule[$param$_As_In] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_In; rule[$param$_In_H] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_In_H; rule[$param$_H_In] = InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_H_In; VBO = 0.0; VBO_ref = "parameters already include VBO of -0.5428 vs. GaAs!"; E_S_Al = 0.79695 + VBO; E_Px_Al = 6.63291 + VBO; E_Py_Al = 6.63291 + VBO; E_Pz_Al = 6.63291 + VBO; E_Sstar_Al = 24.1659 + VBO; E_Dxy_Al = 12.9212 + VBO; E_Dyz_Al = 12.9212 + VBO; E_Dz2_Al = 12.9212 + VBO; E_Dxz_Al = 12.9212 + VBO; E_Dx2~y2_Al = 12.9212 + VBO; // SO_S_Al = 0; // SO_P_Al = 0.03178; // SO_D_Al = 0; E_S_As = -5.17012 + VBO; E_Px_As = 4.39708 + VBO; E_Py_As = 4.39708 + VBO; E_Pz_As = 4.39708 + VBO; E_Sstar_As = 19.8047 + VBO; E_Dxy_As = 13.1388 + VBO; E_Dyz_As = 13.1388 + VBO; E_Dz2_As = 13.1388 + VBO; E_Dxz_As = 13.1388 + VBO; E_Dx2~y2_As = 13.1388 + VBO; // SO_S_As = 0; // SO_P_As = 0.34772; // SO_D_As = 0; V_S_P_Sigma_Al_As = 2.95309; V_S_P_Sigma_As_Al = 3.02223; V_P_D_Sigma_Al_As = -1.02836; V_P_D_Sigma_As_Al = -2.47345; V_Sstar_P_Sigma_Al_As = 1.30469; V_Sstar_P_Sigma_As_Al = 1.92174; V_S_D_Sigma_Al_As = -2.64111; V_S_D_Sigma_As_Al = -3.03196; V_P_D_Pi_Al_As = 2.86419; V_P_D_Pi_As_Al = 2.52741; V_Sstar_D_Sigma_Al_As = -1.7351; V_Sstar_D_Sigma_As_Al = -1.843; V_S_S_Sigma_Al_As = -1.64584; V_Sstar_S_Sigma_Al_As = -2.7869; V_S_Sstar_Sigma_Al_As = -1.88341; V_Sstar_Sstar_Sigma_Al_As = -2.84245; V_P_P_Sigma_Al_As = 4.53156; V_P_P_Pi_Al_As = -1.86816; V_D_D_Sigma_Al_As = -1.97058; V_D_D_Pi_Al_As = 1.67733; V_D_D_Delta_Al_As = -1.58868; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_As E_Px_As E_Sstar_Al E_Sstar_As E_Dxy_Al E_Dx_As SO_P_Al SO_P_As V_S_S_Sigma_Al_As V_Sstar_Sstar_Sigma_Al_As V_Sstar_S_Sigma_Al_As V_S_Sstar_Sigma_Al_As V_S_P_Sigma_Al_As V_S_P_Sigma_As_Al V_Sstar_P_Sigma_Al_As V_Sstar_P_Sigma_As_Al V_S_D_Sigma_Al_As V_S_D_Sigma_As_Al V_Sstar_D_Sigma_Al_As V_Sstar_D_Sigma_As_Al V_P_P_Sigma_Al_As V_P_P_Pi_Al_As V_P_D_Sigma_Al_As V_P_D_Sigma_As_Al V_P_D_Pi_Al_As V_P_D_Pi_As_Al V_D_D_Sigma_Al_As V_D_D_Pi_Al_As V_D_D_Delta_Al_As AlAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "omen3d"; Al = AlInAs:x; In = 1.0-Al; //E_S_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_As; //E_Px_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_As; //E_Py_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_As; //E_Pz_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_As; //E_Sstar_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_As; E_S_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_Al; E_Px_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_Al; E_Py_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_Al; E_Pz_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_Al; E_Sstar_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_Al; E_Dxy_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_Al; E_Dyz_AlIn = E_Dxy_AlIn; E_Dz2_AlIn = E_Dxy_AlIn; E_Dxz_AlIn = E_Dxy_AlIn; E_Dx2~y2_AlIn = E_Dxy_AlIn; //E_Dxy_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_As; //E_Dyz_As = E_Dxy_As; //E_Dz2_As = E_Dxy_As; //E_Dxz_As = E_Dxy_As; //E_Dx2~y2_As = E_Dxy_As; V_S_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; //V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; //V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); //V_S_D_Sigma_H_As = -0; //V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; //V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; Ga = GaInAs:x; In = 1.0-Ga; E_S_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_Ga; E_Px_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_Ga; E_Py_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_Ga; E_Pz_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_Ga; E_Sstar_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_Ga; E_Dxy_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_Ga; E_Dyz_GaIn = E_Dxy_GaIn; E_Dz2_GaIn = E_Dxy_GaIn; E_Dxz_GaIn = E_Dxy_GaIn; E_Dx2~y2_GaIn = E_Dxy_GaIn; V_S_P_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_Ga_As; V_S_P_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_Ga; V_P_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_Ga_As; V_P_D_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_Ga; V_Sstar_P_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_Ga_As; V_Sstar_P_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_Ga; V_S_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_Ga_As; V_S_D_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_Ga; V_P_D_Pi_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_Ga_As; V_P_D_Pi_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_Ga; V_Sstar_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_In_As + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_Ga_As; V_Sstar_D_Sigma_As_GaIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_Ga; V_S_S_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_Ga_As; V_S_S_Sigma_As_GaIn = V_S_S_Sigma_GaIn_As ; V_Sstar_S_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_Ga_As; V_S_Sstar_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_Ga_As; V_S_Sstar_Sigma_As_GaIn = V_Sstar_S_Sigma_GaIn_As ; V_Sstar_S_Sigma_As_GaIn = V_S_Sstar_Sigma_GaIn_As; V_Sstar_Sstar_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_Ga_As; V_Sstar_Sstar_Sigma_As_GaIn = V_Sstar_Sstar_Sigma_GaIn_As ; V_P_P_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_Ga_As; V_P_P_Sigma_As_GaIn = V_P_P_Sigma_GaIn_As ; V_P_P_Pi_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_Ga_As; V_P_P_Pi_As_GaIn = V_P_P_Pi_GaIn_As ; V_D_D_Sigma_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_Ga_As; V_D_D_Sigma_As_GaIn = V_D_D_Sigma_GaIn_As ; V_D_D_Pi_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_Ga_As; V_D_D_Pi_As_GaIn = V_D_D_Pi_GaIn_As ; V_D_D_Delta_GaIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_As_In + Ga*GaAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_Ga_As; V_D_D_Delta_As_GaIn = V_D_D_Delta_GaIn_As ; V_S_S_Sigma_GaIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_GaIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_GaIn = -0; V_Sstar_S_Sigma_GaIn_H = -0; V_S_Sstar_Sigma_H_GaIn = -0; } new_para_AlAs = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Tarek Ameen"; VBO = 0; E_shift = -3.580055; E_S_Al = 4.342336 + E_shift + VBO; E_Px_Al = 9.512329 + E_shift + VBO; E_Py_Al = 9.512329 + E_shift + VBO; E_Pz_Al = 9.512329 + E_shift + VBO; E_Sstar_Al = 27.605520 + E_shift + VBO; E_Dz2_Al = 18.453414 + E_shift + VBO; E_Dxz_Al = 18.453414 + E_shift + VBO; E_Dyz_Al = 18.453414 + E_shift + VBO; E_Dxy_Al = 18.453414 + E_shift + VBO; E_Dx2~y2_Al = 18.453414 + E_shift + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_As = -4.284143 + E_shift + VBO; E_Px_As = 6.869744 + E_shift + VBO; E_Py_As = 6.869744 + E_shift + VBO; E_Pz_As = 6.869744 + E_shift + VBO; E_Sstar_As = 24.770719 + E_shift + VBO; E_Dz2_As = 16.275062 + E_shift + VBO; E_Dxz_As = 16.275062 + E_shift + VBO; E_Dyz_As = 16.275062 + E_shift + VBO; E_Dxy_As = 16.275062 + E_shift + VBO; E_Dx2~y2_As = 16.275062 + E_shift + VBO; SO_P_As = 0.348348 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_Al_As = -1.794412 ; V_Sstar_Sstar_Sigma_Al_As = -3.770556 ; V_S_Sstar_Sigma_Al_As = -1.627444 ; V_S_P_Sigma_Al_As = 2.827161 ; V_Sstar_P_Sigma_Al_As = 2.981040 ; V_S_D_Sigma_Al_As = -1.988247 ; V_Sstar_D_Sigma_Al_As = -0.262983 ; V_P_P_Sigma_Al_As = 4.140069 ; V_P_P_Pi_Al_As = -1.242898 ; V_P_D_Sigma_Al_As = -0.536600 ; V_P_D_Pi_Al_As = 2.619403 ; V_D_D_Sigma_Al_As = -1.560041 ; V_D_D_Pi_Al_As = 2.271815 ; V_D_D_Delta_Al_As = -1.781754 ; V_Sstar_S_Sigma_As_Al = -1.627444 ; V_P_S_Sigma_As_Al = 2.827161 ; V_P_Sstar_Sigma_As_Al = 2.981040 ; V_D_S_Sigma_As_Al = -1.988247 ; V_D_Sstar_Sigma_As_Al = -0.262983 ; V_D_P_Sigma_As_Al = -0.536600 ; V_D_P_Pi_As_Al = 2.619403 ; V_S_S_Sigma_As_Al = -1.794412 ; V_Sstar_Sstar_Sigma_As_Al = -3.770556 ; V_S_Sstar_Sigma_As_Al = -1.187753 ; V_S_P_Sigma_As_Al = 2.944108 ; V_Sstar_P_Sigma_As_Al = 1.602108 ; V_S_D_Sigma_As_Al = -1.113383 ; V_Sstar_D_Sigma_As_Al = -0.140572 ; V_P_P_Sigma_As_Al = 4.140069 ; V_P_P_Pi_As_Al = -1.242898 ; V_P_D_Sigma_As_Al = -1.659312 ; V_P_D_Pi_As_Al = 1.787711 ; V_D_D_Sigma_As_Al = -1.560041 ; V_D_D_Pi_As_Al = 2.271815 ; V_D_D_Delta_As_Al = -1.781754 ; V_Sstar_S_Sigma_Al_As = -1.187753 ; V_P_S_Sigma_Al_As = 2.944108 ; V_P_Sstar_Sigma_Al_As = 1.602108 ; V_D_S_Sigma_Al_As = -1.113383 ; V_D_Sstar_Sigma_Al_As = -0.140572 ; V_D_P_Sigma_Al_As = -1.659312 ; V_D_P_Pi_Al_As = 1.787711 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; param_ref = "Feb 2014"; } group Tarek_Reza_10_2014 { rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Ga; VBO = 0.0; VBO_ref = ""; E_S_Al = 1.1901469524 + VBO; E_Px_Al = 6.4647292014 + VBO; E_Py_Al = 6.4647292014 + VBO; E_Pz_Al = 6.4647292014 + VBO; E_Sstar_Al = 20.9252736764 + VBO; E_Dxy_Al = 15.6287812564 + VBO; E_Dyz_Al = 15.6287812564 + VBO; E_Dz2_Al = 15.6287812564 + VBO; E_Dxz_Al = 15.6287812564 + VBO; E_Dx2~y2_Al = 15.6287812564 + VBO; // SO_S_Al = 0; // SO_P_Al = 0.0; // SO_D_Al = 0; E_S_As = -7.8696441826 + VBO; E_Px_As = 3.1366196454 + VBO; E_Py_As = 3.1366196454 + VBO; E_Pz_As = 3.1366196454 + VBO; E_Sstar_As = 21.3404148764 + VBO; E_Dxy_As = 13.2352974364 + VBO; E_Dyz_As = 13.2352974364 + VBO; E_Dz2_As = 13.2352974364 + VBO; E_Dxz_As = 13.2352974364 + VBO; E_Dx2~y2_As = 13.2352974364 + VBO; // SO_S_As = 0; // SO_P_As = 0.0; // SO_D_As = 0; V_S_P_Sigma_Al_As = 2.727135244; V_S_P_Sigma_As_Al = 2.936952773; V_P_D_Sigma_Al_As = -0.4421237; V_P_D_Sigma_As_Al = -1.91707471; V_Sstar_P_Sigma_Al_As = 3.516369022; V_Sstar_P_Sigma_As_Al = 1.619938244; V_S_D_Sigma_Al_As = -1.925971035; V_S_D_Sigma_As_Al = -1.111220963; V_P_D_Pi_Al_As = 2.815865971; V_P_D_Pi_As_Al = 1.6044671; V_Sstar_D_Sigma_Al_As = -0.119966063; V_Sstar_D_Sigma_As_Al = -0.309082761; V_S_S_Sigma_Al_As = -1.80250225; V_S_S_Sigma_As_Al = -1.80250225; V_Sstar_S_Sigma_Al_As = -1.065268142; V_Sstar_S_Sigma_As_Al = -1.729876908; V_S_Sstar_Sigma_Al_As = -1.729876908; V_S_Sstar_Sigma_As_Al = -1.065268142; V_Sstar_Sstar_Sigma_Al_As = -3.323571388; V_Sstar_Sstar_Sigma_As_Al = -3.323571388; V_P_P_Sigma_Al_As = 3.97609653; V_P_P_Sigma_As_Al = 3.97609653; V_P_P_Pi_Al_As = -1.18445705; V_P_P_Pi_As_Al = -1.18445705; V_D_D_Sigma_Al_As = -1.929865514; V_D_D_Sigma_As_Al = -1.929865514; V_D_D_Pi_Al_As = 2.372793958; V_D_D_Pi_As_Al = 2.372793958; V_D_D_Delta_Al_As = -1.55683203; V_D_D_Delta_As_Al = -1.55683203; V_D_P_Pi_Al_As = 1.6044671; V_D_P_Pi_As_Al = 2.815865971; V_D_P_Sigma_Al_As = -1.91707471; V_D_P_Sigma_As_Al = -0.4421237; V_D_S_Sigma_Al_As = -1.111220963; V_D_S_Sigma_As_Al = -1.925971035; V_D_Sstar_Sigma_Al_As = -0.309082761; V_D_Sstar_Sigma_As_Al = -0.119966063; passivation_potential = 100; V_P_S_Sigma_Al_As = 2.936952773; V_P_S_Sigma_As_Al = 2.727135244; V_P_Sstar_Sigma_Al_As = 1.619938244; V_P_Sstar_Sigma_As_Al = 3.516369022; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_As E_Px_As E_Sstar_Al E_Sstar_As E_Dxy_Al E_Dx_As SO_P_Al SO_P_As V_S_S_Sigma_Al_As V_Sstar_Sstar_Sigma_Al_As V_Sstar_S_Sigma_Al_As V_S_Sstar_Sigma_Al_As V_S_P_Sigma_Al_As V_S_P_Sigma_As_Al V_Sstar_P_Sigma_Al_As V_Sstar_P_Sigma_As_Al V_S_D_Sigma_Al_As V_S_D_Sigma_As_Al V_Sstar_D_Sigma_Al_As V_Sstar_D_Sigma_As_Al V_P_P_Sigma_Al_As V_P_P_Pi_Al_As V_P_D_Sigma_Al_As V_P_D_Sigma_As_Al V_P_D_Pi_Al_As V_P_D_Pi_As_Al V_D_D_Sigma_Al_As V_D_D_Pi_Al_As V_D_D_Delta_Al_As AlAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = ""; } group param_InAs { // copied from InAs Klimeck V_S_P_Sigma_Al_As = 2.80936; V_S_P_Sigma_As_Al = 2.59823; V_P_D_Sigma_Al_As = -1.97842; V_P_D_Sigma_As_Al = -1.73141; V_Sstar_P_Sigma_Al_As = 0.93734; V_Sstar_P_Sigma_As_Al = 2.06766; V_S_D_Sigma_Al_As = -2.29309; V_S_D_Sigma_As_Al = -2.26837; V_P_D_Pi_Al_As = 2.45602; V_P_D_Pi_As_Al = 2.18886; V_Sstar_D_Sigma_Al_As = -0.48899; V_Sstar_D_Sigma_As_Al = -0.89937; V_Sstar_S_Sigma_Al_As = -1.15987; V_S_Sstar_Sigma_Al_As = -2.42674; V_S_S_Sigma_Al_As = -1.69435; V_Sstar_Sstar_Sigma_Al_As = -4.21045; V_P_P_Sigma_Al_As = 4.31064; V_P_P_Pi_Al_As = -1.28895; V_D_D_Sigma_Al_As = -1.58461; V_D_D_Pi_Al_As = 2.71793; V_D_D_Delta_Al_As = -0.50509; } group param_AlSb { // copied from AlSb Hegde V_S_S_Sigma_Al_As = -1.521580; V_Sstar_Sstar_Sigma_Al_As = -3.341100; V_S_Sstar_Sigma_Al_As = -0.930802; V_Sstar_S_Sigma_Al_As = -2.466679; V_S_P_Sigma_As_Al = 4.274783; V_S_P_Sigma_Al_As = 2.516077; V_Sstar_P_Sigma_As_Al = 5.224664; V_Sstar_P_Sigma_Al_As = 4.358210; V_S_D_Sigma_As_Al = -2.046221; V_S_D_Sigma_Al_As = -1.786352; V_Sstar_D_Sigma_As_Al = -4.987336; V_Sstar_D_Sigma_Al_As = -0.638592; V_P_P_Sigma_Al_As = 5.203955; V_P_P_Pi_Al_As = -1.169862; V_P_D_Sigma_As_Al = -0.003036; V_P_D_Sigma_Al_As = -1.748767; V_P_D_Pi_As_Al = 1.224727; V_P_D_Pi_Al_As = 2.828781; V_D_D_Sigma_Al_As = -0.771994; V_D_D_Pi_Al_As = 4.111911; V_D_D_Delta_Al_As = -1.835040; } param_H = [-5.9819 3.5826 0.9574 6.3386 19.5133 19.5133 13.0570 13.0570 0.1721 0.0072 -1.7292 -3.6094 -1.6167 -1.2688 2.5175 2.7435 2.1190 2.1989 -2.5535 -2.3869 -0.8064 -0.7442 4.2460 -1.3398 -1.7240 -1.7601 1.7776 2.0928 -1.2175 2.1693 -1.7540 0.5660 ]; param_H_ref = "Jancu Beltram PRB 1998"; param = cp_4to1(param_H,a_ratio_p,a_ratio_p,a_ratio_z); strain = [0.0 0.0 3.12 3.564 2.051 3.869 1.871 1.799 1.858 1.874 0.536 2.0 2.0 2.0 2.0 27.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 27.0]; strain_ref = "Beltram"; unstrnd_cubic_cell_length = 0.5660; unstrnd_cubic_cell_length_ref = "same as param entry"; Ev_offset = -0.545148; par_BandEdge = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0,strain); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0,strain); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5,strain); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5,strain); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*AlAs:Lattice:c12/AlAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } //param_set = param_Klimeck; param_set = param_AlSb; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[V_$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_As; rule[V_$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Ga; rule[E_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; rule[V_$param$_H_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Ga; rule[V_$param$_Ga_H] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_H; rule[SO_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; rule[V_$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_As; rule[V_$param$_As_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_In; rule[E_$param$_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_In; rule[V_$param$_H_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_In; rule[V_$param$_In_H] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_In_H; rule[SO_$param$_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_In; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; //rule[strain_exponent$param$_Al_As] = 0;//we do not have values //rule[strain_exponent$param$_As_Al] = 0;//we do not have values //rule[strain_constant$param$_Al_As] = 0;//we do not have values //rule[strain_constant$param$_As_Al] = 0;//we do not have values VBO = 0.0; VBO_ref = "parameters already include VBO of -0.5428 vs. GaAs!"; E_S_Al = 0.79695 + VBO; E_Px_Al = 6.63291 + VBO; E_Py_Al = 6.63291 + VBO; E_Pz_Al = 6.63291 + VBO; E_Sstar_Al = 24.1659 + VBO; E_Dxy_Al = 12.9212 + VBO; E_Dyz_Al = 12.9212 + VBO; E_Dz2_Al = 12.9212 + VBO; E_Dxz_Al = 12.9212 + VBO; E_Dx2~y2_Al = 12.9212 + VBO; SO_S_Al = 0; SO_P_Al = 0.03178; SO_D_Al = 0; E_S_As = -5.17012 + VBO; E_Px_As = 4.39708 + VBO; E_Py_As = 4.39708 + VBO; E_Pz_As = 4.39708 + VBO; E_Sstar_As = 19.8047 + VBO; E_Dxy_As = 13.1388 + VBO; E_Dyz_As = 13.1388 + VBO; E_Dz2_As = 13.1388 + VBO; E_Dxz_As = 13.1388 + VBO; E_Dx2~y2_As = 13.1388 + VBO; SO_S_As = 0; SO_P_As = 0.34772; SO_D_As = 0; V_S_P_Sigma_Al_As = 2.95309; V_S_P_Sigma_As_Al = 3.02223; V_P_D_Sigma_Al_As = -1.02836; V_P_D_Sigma_As_Al = -2.47345; V_Sstar_P_Sigma_Al_As = 1.30469; V_Sstar_P_Sigma_As_Al = 1.92174; V_S_D_Sigma_Al_As = -2.64111; V_S_D_Sigma_As_Al = -3.03196; V_P_D_Pi_Al_As = 2.86419; V_P_D_Pi_As_Al = 2.52741; V_Sstar_D_Sigma_Al_As = -1.7351; V_Sstar_D_Sigma_As_Al = -1.843; V_S_S_Sigma_Al_As = -1.64584; V_Sstar_S_Sigma_Al_As = -2.7869; V_S_Sstar_Sigma_Al_As = -1.88341; V_Sstar_Sstar_Sigma_Al_As = -2.84245; V_P_P_Sigma_Al_As = 4.53156; V_P_P_Pi_Al_As = -1.86816; V_D_D_Sigma_Al_As = -1.97058; V_D_D_Pi_Al_As = 1.67733; V_D_D_Delta_Al_As = -1.58868; passivation_potential = 100; Energy_shift = 27.0; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_As E_Px_As E_Sstar_Al E_Sstar_As E_Dxy_Al E_Dx_As SO_P_Al SO_P_As V_S_S_Sigma_Al_As V_Sstar_Sstar_Sigma_Al_As V_Sstar_S_Sigma_Al_As V_S_Sstar_Sigma_Al_As V_S_P_Sigma_Al_As V_S_P_Sigma_As_Al V_Sstar_P_Sigma_Al_As V_Sstar_P_Sigma_As_Al V_S_D_Sigma_Al_As V_S_D_Sigma_As_Al V_Sstar_D_Sigma_Al_As V_Sstar_D_Sigma_As_Al V_P_P_Sigma_Al_As V_P_P_Pi_Al_As V_P_D_Sigma_Al_As V_P_D_Sigma_As_Al V_P_D_Pi_Al_As V_P_D_Pi_As_Al V_D_D_Sigma_Al_As V_D_D_Pi_Al_As V_D_D_Delta_Al_As AlAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "omen3d"; /* Al = AlInAs:x; In = 1.0-Al; E_S_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As; E_Px_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As; E_Py_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As; E_Pz_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As; E_Sstar_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As; SO_S_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As; SO_P_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As; E_S_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Al; E_Px_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Al; E_Py_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Al; E_Pz_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Al; E_Sstar_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Al; SO_S_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Al; SO_P_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Al; E_Dxy_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Al; E_Dyz_AlIn = E_Dxy_AlIn; E_Dz2_AlIn = E_Dxy_AlIn; E_Dxz_AlIn = E_Dxy_AlIn; E_Dx2~y2_AlIn = E_Dxy_AlIn; SO_D_AlIn = 0; E_Dxy_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As; E_Dyz_As = E_Dxy_As; E_Dz2_As = E_Dxy_As; E_Dxz_As = E_Dxy_As; E_Dx2~y2_As = E_Dxy_As; SO_D_As = 0; V_S_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; */ } new_para_AlAs_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Tarek Ameen"; VBO = 0; E_shift = -3.580055; E_S_Al = 4.342336 + E_shift + VBO; E_Px_Al = 9.512329 + E_shift + VBO; E_Py_Al = 9.512329 + E_shift + VBO; E_Pz_Al = 9.512329 + E_shift + VBO; E_Sstar_Al = 27.605520 + E_shift + VBO; E_Dz2_Al = 18.453414 + E_shift + VBO; E_Dxz_Al = 18.453414 + E_shift + VBO; E_Dyz_Al = 18.453414 + E_shift + VBO; E_Dxy_Al = 18.453414 + E_shift + VBO; E_Dx2~y2_Al = 18.453414 + E_shift + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_As = -4.284143 + E_shift + VBO; E_Px_As = 6.869744 + E_shift + VBO; E_Py_As = 6.869744 + E_shift + VBO; E_Pz_As = 6.869744 + E_shift + VBO; E_Sstar_As = 24.770719 + E_shift + VBO; E_Dz2_As = 16.275062 + E_shift + VBO; E_Dxz_As = 16.275062 + E_shift + VBO; E_Dyz_As = 16.275062 + E_shift + VBO; E_Dxy_As = 16.275062 + E_shift + VBO; E_Dx2~y2_As = 16.275062 + E_shift + VBO; SO_P_As = 0.348348 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; V_S_S_Sigma_Al_As = -1.794412 ; V_Sstar_Sstar_Sigma_Al_As = -3.770556 ; V_S_Sstar_Sigma_Al_As = -1.627444 ; V_S_P_Sigma_Al_As = 2.827161 ; V_Sstar_P_Sigma_Al_As = 2.981040 ; V_S_D_Sigma_Al_As = -1.988247 ; V_Sstar_D_Sigma_Al_As = -0.262983 ; V_P_P_Sigma_Al_As = 4.140069 ; V_P_P_Pi_Al_As = -1.242898 ; V_P_D_Sigma_Al_As = -0.536600 ; V_P_D_Pi_Al_As = 2.619403 ; V_D_D_Sigma_Al_As = -1.560041 ; V_D_D_Pi_Al_As = 2.271815 ; V_D_D_Delta_Al_As = -1.781754 ; V_Sstar_S_Sigma_As_Al = -1.627444 ; V_P_S_Sigma_As_Al = 2.827161 ; V_P_Sstar_Sigma_As_Al = 2.981040 ; V_D_S_Sigma_As_Al = -1.988247 ; V_D_Sstar_Sigma_As_Al = -0.262983 ; V_D_P_Sigma_As_Al = -0.536600 ; V_D_P_Pi_As_Al = 2.619403 ; V_S_S_Sigma_As_Al = -1.794412 ; V_Sstar_Sstar_Sigma_As_Al = -3.770556 ; V_S_Sstar_Sigma_As_Al = -1.187753 ; V_S_P_Sigma_As_Al = 2.944108 ; V_Sstar_P_Sigma_As_Al = 1.602108 ; V_S_D_Sigma_As_Al = -1.113383 ; V_Sstar_D_Sigma_As_Al = -0.140572 ; V_P_P_Sigma_As_Al = 4.140069 ; V_P_P_Pi_As_Al = -1.242898 ; V_P_D_Sigma_As_Al = -1.659312 ; V_P_D_Pi_As_Al = 1.787711 ; V_D_D_Sigma_As_Al = -1.560041 ; V_D_D_Pi_As_Al = 2.271815 ; V_D_D_Delta_As_Al = -1.781754 ; V_Sstar_S_Sigma_Al_As = -1.187753 ; V_P_S_Sigma_Al_As = 2.944108 ; V_P_Sstar_Sigma_Al_As = 1.602108 ; V_D_S_Sigma_Al_As = -1.113383 ; V_D_Sstar_Sigma_Al_As = -0.140572 ; V_D_P_Sigma_Al_As = -1.659312 ; V_D_P_Pi_Al_As = 1.787711 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; param_ref = "Feb 2014"; } group param_InAs { // copied from InAs Klimeck V_S_P_Sigma_Al_As = 2.80936; V_S_P_Sigma_As_Al = 2.59823; V_P_D_Sigma_Al_As = -1.97842; V_P_D_Sigma_As_Al = -1.73141; V_Sstar_P_Sigma_Al_As = 0.93734; V_Sstar_P_Sigma_As_Al = 2.06766; V_S_D_Sigma_Al_As = -2.29309; V_S_D_Sigma_As_Al = -2.26837; V_P_D_Pi_Al_As = 2.45602; V_P_D_Pi_As_Al = 2.18886; V_Sstar_D_Sigma_Al_As = -0.48899; V_Sstar_D_Sigma_As_Al = -0.89937; V_Sstar_S_Sigma_Al_As = -1.15987; V_S_Sstar_Sigma_Al_As = -2.42674; V_S_S_Sigma_Al_As = -1.69435; V_Sstar_Sstar_Sigma_Al_As = -4.21045; V_P_P_Sigma_Al_As = 4.31064; V_P_P_Pi_Al_As = -1.28895; V_D_D_Sigma_Al_As = -1.58461; V_D_D_Pi_Al_As = 2.71793; V_D_D_Delta_Al_As = -0.50509; } group param_AlSb { // copied from AlSb Hegde V_S_S_Sigma_Al_As = -1.521580; V_Sstar_Sstar_Sigma_Al_As = -3.341100; V_S_Sstar_Sigma_Al_As = -0.930802; V_Sstar_S_Sigma_Al_As = -2.466679; V_S_P_Sigma_As_Al = 4.274783; V_S_P_Sigma_Al_As = 2.516077; V_Sstar_P_Sigma_As_Al = 5.224664; V_Sstar_P_Sigma_Al_As = 4.358210; V_S_D_Sigma_As_Al = -2.046221; V_S_D_Sigma_Al_As = -1.786352; V_Sstar_D_Sigma_As_Al = -4.987336; V_Sstar_D_Sigma_Al_As = -0.638592; V_P_P_Sigma_Al_As = 5.203955; V_P_P_Pi_Al_As = -1.169862; V_P_D_Sigma_As_Al = -0.003036; V_P_D_Sigma_Al_As = -1.748767; V_P_D_Pi_As_Al = 1.224727; V_P_D_Pi_Al_As = 2.828781; V_D_D_Sigma_Al_As = -0.771994; V_D_D_Pi_Al_As = 4.111911; V_D_D_Delta_Al_As = -1.835040; } param_H = [-5.9819 3.5826 0.9574 6.3386 19.5133 19.5133 13.0570 13.0570 0.1721 0.0072 -1.7292 -3.6094 -1.6167 -1.2688 2.5175 2.7435 2.1190 2.1989 -2.5535 -2.3869 -0.8064 -0.7442 4.2460 -1.3398 -1.7240 -1.7601 1.7776 2.0928 -1.2175 2.1693 -1.7540 0.5660 ]; param_H_ref = "Jancu Beltram PRB 1998"; param = cp_4to1(param_H,a_ratio_p,a_ratio_p,a_ratio_z); strain = [0.0 0.0 3.12 3.564 2.051 3.869 1.871 1.799 1.858 1.874 0.536 2.0 2.0 2.0 2.0 27.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 27.0]; strain_ref = "Beltram"; unstrnd_cubic_cell_length = 0.5660; unstrnd_cubic_cell_length_ref = "same as param entry"; Ev_offset = -0.545148; par_BandEdge = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); Band_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,band); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0,strain); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0,strain); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5,strain); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_5to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5,strain); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group cb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 1.0; nparam = 5; Ec_ind = 0; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 1; param1 = AlAs:Bands:BandEdge:Ec_Gamma; param2 = AlAs:Bands:BandEdge:ml_Gamma; param3 = AlAs:unit_cell; param = cp_5to1(param1,param2,param2,param2,param3); Ev_offset = AlAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain{ atom_list = "(Al,As)"; Al_label = 0; As_label = 1; H_label = 2; bond_pair = "[(Al,As),(As,Al)]"; VBO_Al_As = 0.0; VBO_As_Al = VBO_Al_As; // VBO_As_Al = (-3.53-0.55)/4; // VBO_Al_As = (-3.53-0.55)/4; VBO = 0.0; E_S_Al = -8.201972 + VBO; E_Px_Al = -1.816148 + VBO; E_Py_Al = -1.816148 + VBO; E_Pz_Al = -1.816148 + VBO; E_Sstar_Al = 4.041358 + VBO; E_Dz2_Al = 3.770115 + VBO; E_Dxz_Al = 3.770115 + VBO; E_Dyz_Al = 3.770115 + VBO; E_Dxy_Al = 3.770115 + VBO; E_Dx2~y2_Al = 3.770115 + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_As = -14.091639 + VBO; E_Px_As = -3.454659 + VBO; E_Py_As = -3.454659 + VBO; E_Pz_As = -3.454659 + VBO; E_Sstar_As = 4.100311 + VBO; E_Dz2_As = 2.560539 + VBO; E_Dxz_As = 2.560539 + VBO; E_Dyz_As = 2.560539 + VBO; E_Dxy_As = 2.560539 + VBO; E_Dx2~y2_As = 2.560539 + VBO; SO_P_As = 0.441862 ; SO_D_As = 0.000000 ; SO_S_As = 0.000000 ; I_S_S_Al_As = 3.019421 ; I_P_P_Al_As = 2.748287 ; I_Sstar_Sstar_Al_As = 6.007366 ; I_D_D_Al_As = 3.316422 ; Lambda_I_S_S_Al_As = 1.325991 ; Lambda_I_P_P_Al_As = 1.203375 ; Lambda_I_Sstar_Sstar_Al_As = 1.204472 ; Lambda_I_D_D_Al_As = 1.216214 ; I_S_S_As_Al = 2.797546 ; I_P_P_As_Al = 2.837429 ; I_Sstar_Sstar_As_Al = 5.971686 ; I_D_D_As_Al = 3.425776 ; Lambda_I_S_S_As_Al = 1.368850 ; Lambda_I_P_P_As_Al = 1.413284 ; Lambda_I_Sstar_Sstar_As_Al = 1.203104 ; Lambda_I_D_D_As_Al = 1.211668 ; V_S_S_Sigma_Al_As = -1.882914 ; V_Sstar_Sstar_Sigma_Al_As = -4.401156 ; V_S_Sstar_Sigma_Al_As = -1.981686 ; V_S_P_Sigma_Al_As = 2.778012 ; V_Sstar_P_Sigma_Al_As = 2.578029 ; V_S_D_Sigma_Al_As = -2.345273 ; V_Sstar_D_Sigma_Al_As = -0.407760 ; V_P_P_Sigma_Al_As = 4.460749 ; V_P_P_Pi_Al_As = -1.315552 ; V_P_D_Sigma_Al_As = -1.382389 ; V_P_D_Pi_Al_As = 2.137079 ; V_D_D_Sigma_Al_As = -1.413859 ; V_D_D_Pi_Al_As = 2.052830 ; V_D_D_Delta_Al_As = -1.659714 ; V_Sstar_S_Sigma_As_Al = -1.981686 ; V_P_S_Sigma_As_Al = 2.778012 ; V_P_Sstar_Sigma_As_Al = 2.578029 ; V_D_S_Sigma_As_Al = -2.345273 ; V_D_Sstar_Sigma_As_Al = -0.407760 ; V_D_P_Sigma_As_Al = -1.382389 ; V_D_P_Pi_As_Al = 2.137079 ; strain_exponent_V_S_S_Sigma_Al_As = 1.399430 ; strain_exponent_V_Sstar_Sstar_Sigma_Al_As = 0.938837 ; strain_exponent_V_S_Sstar_Sigma_Al_As = 1.085000 ; strain_exponent_V_S_P_Sigma_Al_As = 1.128263 ; strain_exponent_V_Sstar_P_Sigma_Al_As = 1.012616 ; strain_exponent_V_S_D_Sigma_Al_As = 1.605415 ; strain_exponent_V_Sstar_D_Sigma_Al_As = 0.497228 ; strain_exponent_V_P_P_Sigma_Al_As = 0.995063 ; strain_exponent_V_P_P_Pi_Al_As = 1.412654 ; strain_exponent_V_P_D_Sigma_Al_As = 1.200283 ; strain_exponent_V_P_D_Pi_Al_As = 0.639838 ; strain_exponent_V_D_D_Sigma_Al_As = 1.199903 ; strain_exponent_V_D_D_Pi_Al_As = 1.495472 ; strain_exponent_V_D_D_Delta_Al_As = 1.472763 ; strain_exponent_V_Sstar_S_Sigma_As_Al = 1.085000 ; strain_exponent_V_P_S_Sigma_As_Al = 1.128263 ; strain_exponent_V_P_Sstar_Sigma_As_Al = 1.012616 ; strain_exponent_V_D_S_Sigma_As_Al = 1.605415 ; strain_exponent_V_D_Sstar_Sigma_As_Al = 0.497228 ; strain_exponent_V_D_P_Sigma_As_Al = 1.200283 ; strain_exponent_V_D_P_Pi_As_Al = 0.639838 ; V_S_S_Sigma_As_Al = -1.882914 ; V_Sstar_Sstar_Sigma_As_Al = -4.401156 ; V_S_Sstar_Sigma_As_Al = -1.263815 ; V_S_P_Sigma_As_Al = 3.356711 ; V_Sstar_P_Sigma_As_Al = 2.391388 ; V_S_D_Sigma_As_Al = -1.786352 ; V_Sstar_D_Sigma_As_Al = -0.880960 ; V_P_P_Sigma_As_Al = 4.460749 ; V_P_P_Pi_As_Al = -1.315552 ; V_P_D_Sigma_As_Al = -1.146439 ; V_P_D_Pi_As_Al = 2.327072 ; V_D_D_Sigma_As_Al = -1.413859 ; V_D_D_Pi_As_Al = 2.052830 ; V_D_D_Delta_As_Al = -1.659714 ; V_Sstar_S_Sigma_Al_As = -1.263815 ; V_P_S_Sigma_Al_As = 3.356711 ; V_P_Sstar_Sigma_Al_As = 2.391388 ; V_D_S_Sigma_Al_As = -1.786352 ; V_D_Sstar_Sigma_Al_As = -0.880960 ; V_D_P_Sigma_Al_As = -1.146439 ; V_D_P_Pi_Al_As = 2.327072 ; strain_exponent_V_S_S_Sigma_As_Al = 1.399430 ; strain_exponent_V_Sstar_Sstar_Sigma_As_Al = 0.938837 ; strain_exponent_V_S_Sstar_Sigma_As_Al = 0.497657 ; strain_exponent_V_S_P_Sigma_As_Al = 1.303406 ; strain_exponent_V_Sstar_P_Sigma_As_Al = 0.551312 ; strain_exponent_V_S_D_Sigma_As_Al = 1.604786 ; strain_exponent_V_Sstar_D_Sigma_As_Al = 0.498924 ; strain_exponent_V_P_P_Sigma_As_Al = 0.995063 ; strain_exponent_V_P_P_Pi_As_Al = 1.412654 ; strain_exponent_V_P_D_Sigma_As_Al = 0.493700 ; strain_exponent_V_P_D_Pi_As_Al = 1.086172 ; strain_exponent_V_D_D_Sigma_As_Al = 1.199903 ; strain_exponent_V_D_D_Pi_As_Al = 1.495472 ; strain_exponent_V_D_D_Delta_As_Al = 1.472763 ; strain_exponent_V_Sstar_S_Sigma_Al_As = 0.497657 ; strain_exponent_V_P_S_Sigma_Al_As = 1.303406 ; strain_exponent_V_P_Sstar_Sigma_Al_As = 0.551312 ; strain_exponent_V_D_S_Sigma_Al_As = 1.604786 ; strain_exponent_V_D_Sstar_Sigma_Al_As = 0.498924 ; strain_exponent_V_D_P_Sigma_Al_As = 0.493700 ; strain_exponent_V_D_P_Pi_Al_As = 1.086172 ; strain_env_V_S_S_Sigma_Al_As = 0.000033 ; strain_env_V_Sstar_Sstar_Sigma_Al_As = 0.000026 ; strain_env_V_S_Sstar_Sigma_Al_As = 0.000013 ; strain_env_V_S_P_Sigma_Al_As = 2.503493 ; strain_env_V_Sstar_P_Sigma_Al_As = 0.337877 ; strain_env_V_S_D_Sigma_Al_As = -5.589796 ; strain_env_V_Sstar_D_Sigma_Al_As = -0.470870 ; strain_env_V_P_P_Sigma_Al_As = 0.303262 ; strain_env_V_P_P_Pi_Al_As = -2.494242 ; strain_env_V_P_D_Sigma_Al_As = -6.057996 ; strain_env_V_P_D_Pi_Al_As = 0.300264 ; strain_env_V_D_D_Sigma_Al_As = -0.308933 ; strain_env_V_D_D_Pi_Al_As = 4.816118 ; strain_env_V_D_D_Delta_Al_As = -5.899036 ; strain_env_V_Sstar_S_Sigma_As_Al = 0.000013 ; strain_env_V_P_S_Sigma_As_Al = 2.503493 ; strain_env_V_P_Sstar_Sigma_As_Al = 0.337877 ; strain_env_V_D_S_Sigma_As_Al = -5.589796 ; strain_env_V_D_Sstar_Sigma_As_Al = -0.470870 ; strain_env_V_D_P_Sigma_As_Al = -6.057996 ; strain_env_V_D_P_Pi_As_Al = 0.300264 ; strain_env_V_S_S_Sigma_As_Al = 0.000033 ; strain_env_V_Sstar_Sstar_Sigma_As_Al = 0.000026 ; strain_env_V_S_Sstar_Sigma_As_Al = 0.000013 ; strain_env_V_S_P_Sigma_As_Al = 2.179589 ; strain_env_V_Sstar_P_Sigma_As_Al = 0.301957 ; strain_env_V_S_D_Sigma_As_Al = -6.710861 ; strain_env_V_Sstar_D_Sigma_As_Al = -0.459885 ; strain_env_V_P_P_Sigma_As_Al = 0.303262 ; strain_env_V_P_P_Pi_As_Al = -2.494242 ; strain_env_V_P_D_Sigma_As_Al = -5.761183 ; strain_env_V_P_D_Pi_As_Al = 0.478526 ; strain_env_V_D_D_Sigma_As_Al = -0.308933 ; strain_env_V_D_D_Pi_As_Al = 4.816118 ; strain_env_V_D_D_Delta_As_Al = -5.899036 ; strain_env_V_Sstar_S_Sigma_Al_As = 0.000013 ; strain_env_V_P_S_Sigma_Al_As = 2.179589 ; strain_env_V_P_Sstar_Sigma_Al_As = 0.301957 ; strain_env_V_D_S_Sigma_Al_As = -6.710861 ; strain_env_V_D_Sstar_Sigma_Al_As = -0.459885 ; strain_env_V_D_P_Sigma_Al_As = -5.761183 ; strain_env_V_D_P_Pi_Al_As = 0.478526 ; strain_env_exponent_V_S_S_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_Sstar_Sstar_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_S_Sstar_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_S_P_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_Sstar_P_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_S_D_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_Sstar_D_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_P_P_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_P_P_Pi_Al_As = 1.308651 ; strain_env_exponent_V_P_D_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_P_D_Pi_Al_As = 1.308651 ; strain_env_exponent_V_D_D_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_D_D_Pi_Al_As = 1.308651 ; strain_env_exponent_V_D_D_Delta_Al_As = 1.308651 ; strain_env_exponent_V_Sstar_S_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_P_S_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_P_Sstar_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_D_S_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_D_Sstar_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_D_P_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_D_P_Pi_As_Al = 1.308651 ; strain_env_exponent_V_S_S_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_Sstar_Sstar_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_S_Sstar_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_S_P_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_Sstar_P_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_S_D_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_Sstar_D_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_P_P_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_P_P_Pi_As_Al = 1.308651 ; strain_env_exponent_V_P_D_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_P_D_Pi_As_Al = 1.308651 ; strain_env_exponent_V_D_D_Sigma_As_Al = 1.308651 ; strain_env_exponent_V_D_D_Pi_As_Al = 1.308651 ; strain_env_exponent_V_D_D_Delta_As_Al = 1.308651 ; strain_env_exponent_V_Sstar_S_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_P_S_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_P_Sstar_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_D_S_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_D_Sstar_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_D_P_Sigma_Al_As = 1.308651 ; strain_env_exponent_V_D_P_Pi_Al_As = 1.308651 ; I_env_S_S_Al_As = 0.000000 ; I_env_P_P_Al_As = 5.680700 ; I_env_Sstar_Sstar_Al_As = 0.000000 ; I_env_Sstar_S_Al_As = 0.000000 ; I_env_S_Sstar_Al_As = 0.000000 ; I_env_D_D_Al_As = 25.450117 ; I_env_S_P_Al_As = 8.336354 ; I_env_S_D_Al_As = 0.000000 ; I_env_Sstar_D_Al_As = 0.000000 ; I_env_Sstar_P_Al_As = -2.249240 ; I_env_P_D_Al_As = 0.506429 ; I_env_P_S_Al_As = 8.336354 ; I_env_P_Sstar_Al_As = -2.249240 ; I_env_D_S_Al_As = 0.000000 ; I_env_D_Sstar_Al_As = 0.000000 ; I_env_D_P_Al_As = 0.506429 ; Lambda_I_env_S_S_Al_As = 0.000000 ; Lambda_I_env_P_P_Al_As = 1.951391 ; Lambda_I_env_Sstar_Sstar_Al_As = 0.000000 ; Lambda_I_env_S_Sstar_Al_As = 0.000000 ; Lambda_I_env_Sstar_S_Al_As = 0.000000 ; Lambda_I_env_D_D_Al_As = 3.624608 ; Lambda_I_env_S_P_Al_As = 1.598506 ; Lambda_I_env_S_D_Al_As = 0.000000 ; Lambda_I_env_Sstar_D_Al_As = 0.000000 ; Lambda_I_env_Sstar_P_Al_As = 3.424945 ; Lambda_I_env_P_D_Al_As = 0.825514 ; Lambda_I_env_P_S_Al_As = 1.598506 ; Lambda_I_env_P_Sstar_Al_As = 3.424945 ; Lambda_I_env_D_S_Al_As = 0.000000 ; Lambda_I_env_D_Sstar_Al_As = 0.000000 ; Lambda_I_env_D_P_Al_As = 0.825514 ; I_env_S_S_As_Al = 0.000000 ; I_env_P_P_As_Al = 5.677135 ; I_env_Sstar_Sstar_As_Al = 0.000000 ; I_env_Sstar_S_As_Al = 0.000000 ; I_env_S_Sstar_As_Al = 0.000000 ; I_env_D_D_As_Al = 29.506388 ; I_env_S_P_As_Al = 8.891301 ; I_env_S_D_As_Al = 0.000000 ; I_env_Sstar_D_As_Al = 0.000000 ; I_env_Sstar_P_As_Al = -2.282671 ; I_env_P_D_As_Al = 0.416438 ; I_env_P_S_As_Al = 8.891301 ; I_env_D_S_As_Al = 0.000000 ; I_env_D_Sstar_As_Al = 0.000000 ; I_env_P_Sstar_As_Al = -2.282671 ; I_env_D_P_As_Al = 0.416438 ; Lambda_I_env_S_S_As_Al = 0.000000 ; Lambda_I_env_P_P_As_Al = 3.600697 ; Lambda_I_env_Sstar_Sstar_As_Al = 0.000000 ; Lambda_I_env_S_Sstar_As_Al = 0.000000 ; Lambda_I_env_Sstar_S_As_Al = 0.000000 ; Lambda_I_env_D_D_As_Al = 0.338177 ; Lambda_I_env_S_P_As_Al = 2.404766 ; Lambda_I_env_S_D_As_Al = 0.000000 ; Lambda_I_env_Sstar_D_As_Al = 0.000000 ; Lambda_I_env_Sstar_P_As_Al = 3.364511 ; Lambda_I_env_P_D_As_Al = 0.916149 ; Lambda_I_env_P_S_As_Al = 2.404766 ; Lambda_I_env_D_S_As_Al = 0.000000 ; Lambda_I_env_D_Sstar_As_Al = 0.000000 ; Lambda_I_env_P_Sstar_As_Al = 3.364511 ; Lambda_I_env_D_P_As_Al = 0.916149 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Al = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_As = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_Al = -0; } } // TB } // Bands group Impurities { group Si { Ei = AlAs:Bands:BandEdge:Ec_L - 0.15; } } // Begin EHT :: Added by D. Areshkin group ExtendedHuckel { group Cerda_and_Soria //PRB 61, 7965 (1999) { group Al //Each constituing atom type must have its own group with the name identical to the atom's name in Periodic Table. { //Groups SOrbital, POrbital, DOrbital and FOrbital must always be present (but P-D-FOrbital may have empty vectors ExpPrefactors and Alphas). //Lengths of ExpPrefactors and corresponding Alphas must be the same. Length of OnSiteEnergies must be equal to the number of //groups with non-empty ExpPrefactors/Alphas. Groups with non-empty Prefactors/Alphas must constitute continuous sequence, e.g. non-empty //ExpPrefactors/Alphas in SOrbital and DOrbital and empty ExpPrefactors/Alphas in POrbital are not acceptable. KEHT = 2.3; group SOrbital { ExpPrefactors = "(-0.013429354616199093,0.4405787895098298,-0.3945894489067981,0.7956168609553822,-0.054513537497040174,-0.19557134905258491,0.9983110803786706,-0.8981206540019048,0.6613095354199917)"; Alphas = "(0.08073036504912684,0.10818641026839979,0.14498013677555033,0.19428724927013127,1.0716914527012713,1.6625451893984877,2.456336440622114,2.57915326265322,100.)"; } group POrbital { ExpPrefactors = "(1.2282211480740646,-1.3545744496738474,0.5622628873606028,0.3346013842649861,0.19395872761195965,0.293014977516655,0.06711190347125136,-0.007541066655347123)"; Alphas = "(0.07766537184751134,0.08154864043988691,0.10928297755238804,0.23855103464182156,0.8906198684846326,2.3630796532063036,4.912672881244228,29.875962967558817)"; } group DOrbital { ExpPrefactors = "(-0.12562798262091251,0.29100321976878285,0.3803296477482048,0.07884163210167429,0.15306829127349264,0.454095598570354,0.1270597454796251,0.1814610863436945)"; Alphas = "(0.03352375577202217,0.03695994073865445,0.09806572594414568,0.22476844021243805,0.49064131640997577,1.8317879247528173,3.289627932598296,7.180845219300229)"; } group FOrbital { ExpPrefactors = "()"; Alphas = "()"; } OnSiteEnergies = "(-15.72, -10.464, -5.278)"; } group As //Each constituing atom type must have its own group with the name identical to the atom's name in Periodic Table. { //Groups SOrbital, POrbital, DOrbital and FOrbital must always be present (but P-D-FOrbital may have empty vectors ExpPrefactors and Alphas). //Lengths of ExpPrefactors and corresponding Alphas must be the same. Length of OnSiteEnergies must be equal to the number of //groups with non-empty ExpPrefactors/Alphas. Groups with non-empty Prefactors/Alphas must constitute continuous sequence, e.g. non-empty //ExpPrefactors/Alphas in SOrbital and DOrbital and empty ExpPrefactors/Alphas in POrbital are not acceptable. KEHT = 2.3; group SOrbital { ExpPrefactors = "(-6.290148222413244,23.6363508849688,-30.386296846612346,13.774009339132654,-2.4916292330746814,3.9072737719317696,-1.6135810248286762,0.7738329221526813)"; Alphas = "(0.1291299381676654,0.14204293198443196,0.15624722518287518,0.1718719477011627,1.8621820132595277,2.0484002145854805,2.2532402360440287,100.)"; } group POrbital { ExpPrefactors = "(-0.15048199319825675,0.4844047684516641,0.4644747407377197,0.09514496692531384,0.38080148814054204,0.04534863940543168,-0.03863445916690337)"; Alphas = "(0.14578096737020665,0.16035906410722733,0.3437438954023254,1.9111876354546553,3.7243640265190554,7.2577318651025395,25.055658799677072)"; } group DOrbital { ExpPrefactors = "(0.11984113867106454,0.5004726520805729,0.056809158835089545,0.10246944113650082,0.3831860568823187,0.1508046245454959,0.1580018217657095)"; Alphas = "(0.026219988382999916,0.06800789717231569,0.16035906410722733,0.2840858639688639,0.9807414505957042,1.435903557817171,2.798169817069162)"; } group FOrbital { ExpPrefactors = "()"; Alphas = "()"; } OnSiteEnergies = "(-21.439, -12.531, -4.107)"; } } } // End EHT :: Added by D. Areshkin } //////////////// // PHOSPHIDES // //////////////// group GaP { unit_cell = 0.2833; type = "III_V"; group Lattice { atom_list = "(Ga,P)"; Ga_component = "(Ga)"; P_component = "(P)"; Ga_mole_fraction = "(1.0)"; P_mole_fraction = "(1.0)"; variables = "Phys:Tkel"; a_lattice = 0.54505; a_lattice_ref = "FCW"; epsilon_dc = 11.11; epsilon_dc_ref = "FCW"; epsilon_inf = 9.11; mass_dens = 4.138; w_pop = 0.0566; w_pop_ref = "Data in Science and Technology - Semiconductors, Group IV Elements and III-V Compounds, pg. 128 (1991)."; c11 = 1.439; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.652; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.714; c44_ref = "van de Walle PRB 39, 1871 (1989)"; sv = 5.23; bdp = -1.5; ddp = -4.6; strain_alpha = 47.32; strain_beta = 10.44; strain_ref = "Martin, PRB 1 (1970)"; strain_alpha_Ga_P = 47.32; strain_alpha_P_Ga = strain_alpha_Ga_P; strain_beta_Ga_P_P = 10.44; strain_beta_P_Ga_Ga = 10.44; bond_length_P_Ga = sqrt(3)/4 * a_lattice; bond_length_Ga_P = sqrt(3)/4 * a_lattice; strain_alpha_Ga_As = InAs:Lattice:strain_alpha_Ga_As; strain_beta_Ga_As_P = sqrt(InAs:Lattice:strain_beta_Ga_As_As * GaP:Lattice:strain_beta_Ga_P_P); strain_beta_Ga_As_As = InAs:Lattice:strain_beta_Ga_As_As; // The following parameters are from Fu et al., PRB 59, 2881 (1998) // strain_alpha = 96.07*0.375; // strain_beta_Ga = -31.75*0.375; // strain_beta_P = 57.07*0.375; // strain_stretch_bend_Ga = -11.75*0.375; // strain_stretch_bend_P = 29.57*0.375; // strain_cross_stretch_Ga = 19.66*0.375; // strain_cross_stretch_P = 19.66*0.375; //strain_alpha = 96.07/2; //strain_beta_Ga = -31.75/2; //strain_beta_P = 57.07/2; //strain_stretch_bend_Ga = -11.75/2; //strain_stretch_bend_P = 29.57/2; //strain_cross_stretch_Ga = 19.66/2; //strain_cross_stretch_P = 19.66/2; // strain_nu = 20.0; strain_nu_ref = "coplanar 2nd-NN parameter [N/m];"; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown Lazarenkova parameters."; Ga_mass = 69.723; Ga_mass_ref = "NIST periodic table"; P_mass = 30.973761; P_mass_ref = "NIST periodic table"; //Ga_charge = 2.43; //P_charge = -2.43; //Ga_charge_ref = "Harrison effective charge;Yu and Cardona, 3rd Ed., Table 6.7, p.305"; //Ga_charge = 2.05*0.375; //P_charge = -2.05*0.375; //P_charge_ref = "Fu et al., PRB 59, 2881 (1998)"; //Ga_charge = 0.33729*1.5; //P_charge = -0.33729*1.5; Ga_charge = 0.708092; P_charge = -0.708092; P_charge_ref = "effective charge calculated by Seb from LO-TO splitting - no screening, epsilon=1"; cation = "Ga"; anion = "P"; crystal_structure = "zincblende"; } group Transport { variables = ""; emobility1 = 200; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 160; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 95; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 150; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 120; hmobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility3 = 30; hmobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; Qc = 0.658;// (CB offset)/(CB+VB offset) w.r.t GaAs // defaults Ev = GaAs:Bands:BandEdge:Ev - 0.47; Eg = Eg_X; Ec = Ev + Eg; mstar_c_dos = (ml_X * mt_X^2)^(1.0/3.0) ; mstar_v_dos = (ml_hh^1.5 + ml_lh^1.5)^(2.0/3.0) ; // CB at Gamma-point Eg_Gamma = 2.895 - 0.62E-3*Phys:Tkel^2 / (Phys:Tkel+460);// unknown origin ml_Gamma = 0.13;// Vurgaftman 2001 mt_Gamma = ml_Gamma; a_def_Gamma = -8.2;// ac Vurgaftman 2001 // heavy hole ml_hh = 0.79; mt_hh = ml_hh; a_def_hh = 1.70; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; b_def_hh = -1.6; b_def_hh_ref = "Vurgaftman 2001"; // light hole ml_lh = 0.14; mt_lh = ml_lh; // split-off - Vurgaftman 2001 Delta0 = 0.08; ml_so = 0.25; a_def_so = -7.14; a_def_so_ref = "van de Walle PRB 39, 1871 (1989)"; // CB at L-point - Vurgaftman 2001 Eg_L = 2.72 - 0.5771E-3 * Phys:Tkel^2 / (Phys:Tkel+372); Ec_L = Ev + Eg_L; ml_L = 1.2; mt_L = 0.15; // CB at X-point - Vurgaftman 2001 Eg_X = 2.35 - 0.5771E-3*Phys:Tkel^2 / (Phys:Tkel+372); Ec_X = Ev + Eg_X; ml_X = 2.0; mt_X = 0.253; a_def_X = 3.26; a_def_X_ref = "van de Walle PRB 39, 1871 (1989)"; } group TB { group s { group cubic { V_S_S_Sigma_GaP_GaP = -Phys:hbar*Phys:hbar / (2*GaP:Lattice:a_lattice*GaP:Lattice:a_lattice*GaP:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_GaP = -6.0*V_S_S_Sigma_GaP_GaP + GaP:Bands:BandEdge:Ec; V_S_S_Sigma_GaP_Si = 0.5*(V_S_S_Sigma_GaP_GaP + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_GaP_Ge = 0.5*(V_S_S_Sigma_GaP_GaP + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_GaP_SiO2 = 0.5*(V_S_S_Sigma_GaP_GaP + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_GaP = 0.5*(V_S_S_Sigma_GaP_GaP + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_GaP_InAs = 0.5*(V_S_S_Sigma_GaP_GaP + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_GaP = 0.5*(V_S_S_Sigma_GaP_GaP + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_InP = 0.5*(V_S_S_Sigma_GaP_GaP + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_GaP = 0.5*(V_S_S_Sigma_GaP_GaP + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaP_GaSb = 0.5*(V_S_S_Sigma_GaP_GaP + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_GaP = 0.5*(V_S_S_Sigma_GaP_GaP + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_GaP_InSb = 0.5*(V_S_S_Sigma_GaP_GaP + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_GaP = 0.5*(V_S_S_Sigma_GaP_GaP + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_GaP_In53GaAs = 0.5*(V_S_S_Sigma_GaP_GaP + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_GaP_In52AlAs = 0.5*(V_S_S_Sigma_GaP_GaP + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_GaP_H = -10; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = InP:Bands:BandEdge:Eg_Gamma; param2 = InP:Bands:BandEdge:ml_Gamma; param3 = InP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = InP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(InP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_GaP = 2.8788 + GaP:Bands:BandEdge:Ev; E_Sstar_GaP = -0.3686 + GaP:Bands:BandEdge:Ev; V_S_S_Sigma_GaP_GaP = -0.1011; V_Sstar_Sstar_Sigma_GaP_GaP = 0.0614; V_S_Sstar_Sigma_GaP_GaP = 0; V_Sstar_S_Sigma_GaP_GaP = 0; V_S_S_Sigma_InP_GaP = 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_GaP_InP = 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_Sstar_Sstar_Sigma_InP_GaP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InP_InP); V_Sstar_Sstar_Sigma_GaP_InP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InP_InP); V_S_Sstar_Sigma_InP_GaP = 0; V_S_Sstar_Sigma_GaP_InP = 0; V_Sstar_S_Sigma_InP_GaP = 0; V_Sstar_S_Sigma_GaP_InP = 0; V_S_S_Sigma_AlP_GaP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_GaP_AlP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_Sstar_Sstar_Sigma_AlP_GaP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_Sstar_Sstar_Sigma_GaP_AlP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_GaP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_S_Sstar_Sigma_AlP_GaP = 0; V_S_Sstar_Sigma_GaP_AlP = 0; V_Sstar_S_Sigma_AlP_GaP = 0; V_Sstar_S_Sigma_GaP_AlP = 0; } param_set = param1; } group sp3sstar_SO { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { VBO = -0.47; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_P = -8.63163 + VBO; E_Px_P = 0.77214 + VBO; E_Py_P = 0.77214 + VBO; E_Pz_P = 0.77214 + VBO; E_Sstar_P = 11.9005 + VBO; SO_S_P = 0; SO_P_P = 0.03586; E_S_Ga = -1.778 + VBO; E_Px_Ga = 4.1725 + VBO; E_Py_Ga = 4.17259 + VBO; E_Pz_Ga = 4.17259 + VBO; E_Sstar_Ga = 7.9967 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.14424; V_S_S = -7.21087; V_X_X = 1.83129; V_X_Y = 4.87432; V_S_P_P_Ga = 6.12826; V_S_P_Ga_P = 6.10944; V_Sstar_P_P_Ga = 6.69771; V_Sstar_P_Ga_P = 6.33303; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_P E_Px_P E_Sstar_Ga E_Sstar_P V_S_S V_X_X V_X_Y V_S_P_Ga_P V_S_P_P_Ga V_Sstar_P_Ga_P V_Sstar_P_P_Ga 3*SO_P_Ga 3*SO_P_P ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_Ga_P = V_S_S / 4; V_S_P_Sigma_Ga_P = 3^0.5/4 * V_S_P_Ga_P; V_S_P_Sigma_P_Ga = 3^0.5/4 * V_S_P_P_Ga; V_Sstar_S_Sigma_Ga_P = 0; V_S_Sstar_Sigma_Ga_P = 0; V_Sstar_Sstar_Sigma_Ga_P = 0; V_Sstar_P_Sigma_Ga_P = 3^0.5/4 * V_Sstar_P_Ga_P; V_Sstar_P_Sigma_P_Ga = 3^0.5/4 * V_Sstar_P_P_Ga; V_P_P_Sigma_Ga_P = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Ga_P = (V_X_X - V_X_Y) / 4; } } // end sp3sstar_SO group sp3d5sstar { param_set = param_Tarek_9_2014; param_set_ref = "determines which parameter set is taken by default"; group param_Tarek_9_2014 { rule[$param$_P_Ga] = GaP:Bands:TB:sp3d5sstar:param_mapping:$param1$_Ga_P; rule[$param$_Ga_P] = GaP:Bands:TB:sp3d5sstar:param_mapping:$param1$_P_Ga; VBO = 0.0;//-0.47; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = -0.8980 + VBO; E_Px_Ga = 6.4834 + VBO; E_Py_Ga = 6.4834 + VBO; E_Pz_Ga = 6.4834 + VBO; E_Sstar_Ga = 21.7104 + VBO; E_Dxy_Ga = 16.6252 + VBO; E_Dyz_Ga = 16.6252 + VBO; E_Dz2_Ga = 16.6252 + VBO; E_Dxz_Ga = 16.6252 + VBO; E_Dx2~y2_Ga = 16.6252 + VBO; SO_S_Ga = 0; SO_P_Ga = 0; SO_D_Ga = 0; E_S_P = -6.6715 + VBO; E_Px_P = 3.5944 + VBO; E_Py_P = 3.5944 + VBO; E_Pz_P = 3.5944 + VBO; E_Sstar_P = 21.1869 + VBO; E_Dxy_P = 14.5695 + VBO; E_Dyz_P = 14.5695 + VBO; E_Dz2_P = 14.5695 + VBO; E_Dxz_P = 14.5695 + VBO; E_Dx2~y2_P = 14.5695 + VBO; SO_S_P = 0; SO_P_P = 0; SO_D_P = 0; V_S_P_Sigma_Ga_P = 3.0209; V_S_P_Sigma_P_Ga = 3.1409; V_P_D_Sigma_Ga_P = -0.4591; V_P_D_Sigma_P_Ga = -2.1826; V_Sstar_P_Sigma_Ga_P = 3.4529; V_Sstar_P_Sigma_P_Ga = 1.7374; V_S_D_Sigma_Ga_P = -2.2565; V_S_D_Sigma_P_Ga = -0.9625; V_P_D_Pi_Ga_P = 3.1190; V_P_D_Pi_P_Ga = 1.8533; V_Sstar_D_Sigma_Ga_P = -0.1360; V_Sstar_D_Sigma_P_Ga = -0.4684; V_S_S_Sigma_Ga_P = -2.0167; V_Sstar_S_Sigma_Ga_P = -1.1760; V_S_Sstar_Sigma_Ga_P = -1.8354; V_Sstar_Sstar_Sigma_Ga_P = -3.3852; V_P_P_Sigma_Ga_P = 4.3021; V_P_P_Pi_Ga_P = -1.4237; V_D_D_Sigma_Ga_P = -2.3884; V_D_D_Sigma_P_Ga = -2.3884; V_D_D_Pi_Ga_P = 2.5642; V_D_D_Pi_P_Ga = 2.5642; V_D_D_Delta_Ga_P = -1.7828; V_D_D_Delta_P_Ga = -1.7828; V_D_P_Pi_Ga_P = 1.8533; V_D_P_Pi_P_Ga = 3.1190; V_D_P_Sigma_Ga_P = -2.1826; V_D_P_Sigma_P_Ga = -0.4591; passivation_potential = 100; V_D_S_Sigma_Ga_P = -0.9625; V_D_S_Sigma_P_Ga = -2.2565; V_D_Sstar_Sigma_Ga_P = -0.4684; V_D_Sstar_Sigma_P_Ga = -0.1360; V_P_P_Pi_P_Ga = -1.4237; V_P_P_Sigma_P_Ga = 4.3021; V_P_S_Sigma_Ga_P = 3.1409; V_P_S_Sigma_P_Ga = 3.0209; V_P_Sstar_Sigma_Ga_P = 1.7374; V_P_Sstar_Sigma_P_Ga = 3.4529; V_S_S_Sigma_P_Ga = -2.0167; V_S_Sstar_Sigma_P_Ga = -1.1760; V_Sstar_S_Sigma_P_Ga = -1.8354; V_Sstar_Sstar_Sigma_P_Ga = -3.3852; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_P E_Px_P E_Sstar_Ga E_Sstar_P E_Dxy_Ga E_Dx_P SO_P_Ga SO_P_P V_S_S_Sigma_Ga_P V_Sstar_Sstar_Sigma_Ga_P V_Sstar_S_Sigma_Ga_P V_S_Sstar_Sigma_Ga_P V_S_P_Sigma_Ga_P V_S_P_Sigma_P_Ga V_Sstar_P_Sigma_Ga_P V_Sstar_P_Sigma_P_Ga V_S_D_Sigma_Ga_P V_S_D_Sigma_P_Ga V_Sstar_D_Sigma_Ga_P V_Sstar_D_Sigma_P_Ga V_P_P_Sigma_Ga_P V_P_P_Pi_Ga_P V_P_D_Sigma_Ga_P V_P_D_Sigma_P_Ga V_P_D_Pi_Ga_P V_P_D_Pi_P_Ga V_D_D_Sigma_Ga_P V_D_D_Pi_Ga_P V_D_D_Delta_Ga_P GaP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_GaP = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Tarek Ameen"; VBO = 0; E_shift = -2.956203; E_S_Ga = 2.152425 + E_shift + VBO; E_Px_Ga = 8.561842 + E_shift + VBO; E_Py_Ga = 8.561842 + E_shift + VBO; E_Pz_Ga = 8.561842 + E_shift + VBO; E_Sstar_Ga = 29.241430 + E_shift + VBO; E_Dz2_Ga = 20.087274 + E_shift + VBO; E_Dxz_Ga = 20.087274 + E_shift + VBO; E_Dyz_Ga = 20.087274 + E_shift + VBO; E_Dxy_Ga = 20.087274 + E_shift + VBO; E_Dx2~y2_Ga = 20.087274 + E_shift + VBO; SO_P_Ga = 0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_P = -3.528046 + E_shift + VBO; E_Px_P = 6.598411 + E_shift + VBO; E_Py_P = 6.598411 + E_shift + VBO; E_Pz_P = 6.598411 + E_shift + VBO; E_Sstar_P = 20.786309 + E_shift + VBO; E_Dz2_P = 16.683596 + E_shift + VBO; E_Dxz_P = 16.683596 + E_shift + VBO; E_Dyz_P = 16.683596 + E_shift + VBO; E_Dxy_P = 16.683596 + E_shift + VBO; E_Dx2~y2_P = 16.683596 + E_shift + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; V_S_S_Sigma_Ga_P = -2.041530 ; V_Sstar_Sstar_Sigma_Ga_P = -3.329519 ; V_S_Sstar_Sigma_Ga_P = -1.773957 ; V_S_P_Sigma_Ga_P = 2.907224 ; V_Sstar_P_Sigma_Ga_P = 3.593996 ; V_S_D_Sigma_Ga_P = -2.206998 ; V_Sstar_D_Sigma_Ga_P = -0.158577 ; V_P_P_Sigma_Ga_P = 4.317604 ; V_P_P_Pi_Ga_P = -1.398271 ; V_P_D_Sigma_Ga_P = -0.420229 ; V_P_D_Pi_Ga_P = 2.970934 ; V_D_D_Sigma_Ga_P = -2.112406 ; V_D_D_Pi_Ga_P = 2.609422 ; V_D_D_Delta_Ga_P = -1.675894 ; V_Sstar_S_Sigma_P_Ga = -1.773957 ; V_P_S_Sigma_P_Ga = 2.907224 ; V_P_Sstar_Sigma_P_Ga = 3.593996 ; V_D_S_Sigma_P_Ga = -2.206998 ; V_D_Sstar_Sigma_P_Ga = -0.158577 ; V_D_P_Sigma_P_Ga = -0.420229 ; V_D_P_Pi_P_Ga = 2.970934 ; V_S_S_Sigma_P_Ga = -2.041530 ; V_Sstar_Sstar_Sigma_P_Ga = -3.329519 ; V_S_Sstar_Sigma_P_Ga = -1.252155 ; V_S_P_Sigma_P_Ga = 3.376065 ; V_Sstar_P_Sigma_P_Ga = 1.629577 ; V_S_D_Sigma_P_Ga = -1.087318 ; V_Sstar_D_Sigma_P_Ga = -0.233686 ; V_P_P_Sigma_P_Ga = 4.317604 ; V_P_P_Pi_P_Ga = -1.398271 ; V_P_D_Sigma_P_Ga = -2.016291 ; V_P_D_Pi_P_Ga = 1.934130 ; V_D_D_Sigma_P_Ga = -2.112406 ; V_D_D_Pi_P_Ga = 2.609422 ; V_D_D_Delta_P_Ga = -1.675894 ; V_Sstar_S_Sigma_Ga_P = -1.252155 ; V_P_S_Sigma_Ga_P = 3.376065 ; V_P_Sstar_Sigma_Ga_P = 1.629577 ; V_D_S_Sigma_Ga_P = -1.087318 ; V_D_Sstar_Sigma_Ga_P = -0.233686 ; V_D_P_Sigma_Ga_P = -2.016291 ; V_D_P_Pi_Ga_P = 1.934130 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Ga = -0; param_ref = "Feb 2014"; } } group sp3d5sstar_SO { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; //defined by Daniel Mejia group param_Klimeck { default_rule = GaP:Bands:TB:sp3d5sstar_SO:param_Jancu:$param$; } //end_defined group param_Jancu { VBO = -0.47; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = -0.4005 + VBO; E_Px_Ga = 6.3844 + VBO; E_Py_Ga = 6.3844 + VBO; E_Pz_Ga = 6.3844 + VBO; E_Sstar_Ga = 20.3952 + VBO; E_Dxy_Ga = 14.0431 + VBO; E_Dyz_Ga = 14.0431 + VBO; E_Dz2_Ga = 14.0431 + VBO; E_Dxz_Ga = 14.0431 + VBO; E_Dx2~y2_Ga = 14.0431 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.0816; SO_D_Ga = 0; E_S_P = -5.3379 + VBO; E_Px_P = 3.3453 + VBO; E_Py_P = 3.3453 + VBO; E_Pz_P = 3.3453 + VBO; E_Sstar_P = 20.3952 + VBO; E_Dxy_P = 14.0431 + VBO; E_Dyz_P = 14.0431 + VBO; E_Dz2_P = 14.0431 + VBO; E_Dxz_P = 14.0431 + VBO; E_Dx2~y2_P = 14.0431 + VBO; SO_S_P = 0; SO_P_P = 0.0602; SO_D_P = 0; V_S_P_Sigma_Ga_P = 2.98; V_S_P_Sigma_P_Ga = 2.8074; V_P_D_Sigma_Ga_P = -1.8106; V_P_D_Sigma_P_Ga = -1.7911; V_Sstar_P_Sigma_Ga_P = 2.1482; V_Sstar_P_Sigma_P_Ga = 2.3886; V_S_D_Sigma_Ga_P = -2.3143; V_S_D_Sigma_P_Ga = -2.784; V_P_D_Pi_Ga_P = 2.1308; V_P_D_Pi_P_Ga = 1.8574; V_Sstar_D_Sigma_Ga_P = -0.6589; V_Sstar_D_Sigma_P_Ga = -0.6426; V_S_S_Sigma_Ga_P = -1.7049; V_Sstar_S_Sigma_Ga_P = -1.6358; V_S_Sstar_Sigma_Ga_P = -1.6034; V_Sstar_Sstar_Sigma_Ga_P = -3.5704; V_P_P_Sigma_Ga_P = 4.1988; V_P_P_Pi_Ga_P = -1.434; V_D_D_Sigma_Ga_P = -1.2268; V_D_D_Pi_Ga_P = 2.2752; V_D_D_Delta_Ga_P = -2.0124; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_P E_Px_P E_Sstar_Ga E_Sstar_P E_Dxy_Ga E_Dx_P SO_P_Ga SO_P_P V_S_S_Sigma_Ga_P V_Sstar_Sstar_Sigma_Ga_P V_Sstar_S_Sigma_Ga_P V_S_Sstar_Sigma_Ga_P V_S_P_Sigma_Ga_P V_S_P_Sigma_P_Ga V_Sstar_P_Sigma_Ga_P V_Sstar_P_Sigma_P_Ga V_S_D_Sigma_Ga_P V_S_D_Sigma_P_Ga V_Sstar_D_Sigma_Ga_P V_Sstar_D_Sigma_P_Ga V_P_P_Sigma_Ga_P V_P_P_Pi_Ga_P V_P_D_Sigma_Ga_P V_P_D_Sigma_P_Ga V_P_D_Pi_Ga_P V_P_D_Pi_P_Ga V_D_D_Sigma_Ga_P V_D_D_Pi_Ga_P V_D_D_Delta_Ga_P GaP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_GaP_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Tarek Ameen"; VBO = 0; E_shift = -2.956203; E_S_Ga = 2.152425 + E_shift + VBO; E_Px_Ga = 8.561842 + E_shift + VBO; E_Py_Ga = 8.561842 + E_shift + VBO; E_Pz_Ga = 8.561842 + E_shift + VBO; E_Sstar_Ga = 29.241430 + E_shift + VBO; E_Dz2_Ga = 20.087274 + E_shift + VBO; E_Dxz_Ga = 20.087274 + E_shift + VBO; E_Dyz_Ga = 20.087274 + E_shift + VBO; E_Dxy_Ga = 20.087274 + E_shift + VBO; E_Dx2~y2_Ga = 20.087274 + E_shift + VBO; SO_P_Ga = 0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_P = -3.528046 + E_shift + VBO; E_Px_P = 6.598411 + E_shift + VBO; E_Py_P = 6.598411 + E_shift + VBO; E_Pz_P = 6.598411 + E_shift + VBO; E_Sstar_P = 20.786309 + E_shift + VBO; E_Dz2_P = 16.683596 + E_shift + VBO; E_Dxz_P = 16.683596 + E_shift + VBO; E_Dyz_P = 16.683596 + E_shift + VBO; E_Dxy_P = 16.683596 + E_shift + VBO; E_Dx2~y2_P = 16.683596 + E_shift + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; V_S_S_Sigma_Ga_P = -2.041530 ; V_Sstar_Sstar_Sigma_Ga_P = -3.329519 ; V_S_Sstar_Sigma_Ga_P = -1.773957 ; V_S_P_Sigma_Ga_P = 2.907224 ; V_Sstar_P_Sigma_Ga_P = 3.593996 ; V_S_D_Sigma_Ga_P = -2.206998 ; V_Sstar_D_Sigma_Ga_P = -0.158577 ; V_P_P_Sigma_Ga_P = 4.317604 ; V_P_P_Pi_Ga_P = -1.398271 ; V_P_D_Sigma_Ga_P = -0.420229 ; V_P_D_Pi_Ga_P = 2.970934 ; V_D_D_Sigma_Ga_P = -2.112406 ; V_D_D_Pi_Ga_P = 2.609422 ; V_D_D_Delta_Ga_P = -1.675894 ; V_Sstar_S_Sigma_P_Ga = -1.773957 ; V_P_S_Sigma_P_Ga = 2.907224 ; V_P_Sstar_Sigma_P_Ga = 3.593996 ; V_D_S_Sigma_P_Ga = -2.206998 ; V_D_Sstar_Sigma_P_Ga = -0.158577 ; V_D_P_Sigma_P_Ga = -0.420229 ; V_D_P_Pi_P_Ga = 2.970934 ; V_S_S_Sigma_P_Ga = -2.041530 ; V_Sstar_Sstar_Sigma_P_Ga = -3.329519 ; V_S_Sstar_Sigma_P_Ga = -1.252155 ; V_S_P_Sigma_P_Ga = 3.376065 ; V_Sstar_P_Sigma_P_Ga = 1.629577 ; V_S_D_Sigma_P_Ga = -1.087318 ; V_Sstar_D_Sigma_P_Ga = -0.233686 ; V_P_P_Sigma_P_Ga = 4.317604 ; V_P_P_Pi_P_Ga = -1.398271 ; V_P_D_Sigma_P_Ga = -2.016291 ; V_P_D_Pi_P_Ga = 1.934130 ; V_D_D_Sigma_P_Ga = -2.112406 ; V_D_D_Pi_P_Ga = 2.609422 ; V_D_D_Delta_P_Ga = -1.675894 ; V_Sstar_S_Sigma_Ga_P = -1.252155 ; V_P_S_Sigma_Ga_P = 3.376065 ; V_P_Sstar_Sigma_Ga_P = 1.629577 ; V_D_S_Sigma_Ga_P = -1.087318 ; V_D_Sstar_Sigma_Ga_P = -0.233686 ; V_D_P_Sigma_Ga_P = -2.016291 ; V_D_P_Pi_Ga_P = 1.934130 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Ga = -0; param_ref = "Feb 2014"; } } // end sp3d5sstar_SO param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain{ atom_list = "(Ga,P)"; Ga_label = 0; P_label = 1; H_label = 2; bond_pair = "[(Ga,P),(P,Ga)]"; VBO_Ga_P = 0.0; VBO_P_Ga = VBO_Ga_P; VBO = 0.0; E_S_Ga = -9.268948 + VBO; E_Px_Ga = -2.621367 + VBO; E_Py_Ga = -2.621367 + VBO; E_Pz_Ga = -2.621367 + VBO; E_Sstar_Ga = 4.568518 + VBO; E_Dz2_Ga = 3.450770 + VBO; E_Dxz_Ga = 3.450770 + VBO; E_Dyz_Ga = 3.450770 + VBO; E_Dxy_Ga = 3.450770 + VBO; E_Dx2~y2_Ga = 3.450770 + VBO; SO_P_Ga = 0.0; //0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_P = -13.000631 + VBO; E_Px_P = -3.366918 + VBO; E_Py_P = -3.366918 + VBO; E_Pz_P = -3.366918 + VBO; E_Sstar_P = -0.607710 + VBO; E_Dz2_P = 2.641318 + VBO; E_Dxz_P = 2.641318 + VBO; E_Dyz_P = 2.641318 + VBO; E_Dxy_P = 2.641318 + VBO; E_Dx2~y2_P = 2.641318 + VBO; SO_P_P = 0.0; //0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; I_S_S_Ga_P = 2.498173 ; I_P_P_Ga_P = 2.583621 ; I_Sstar_Sstar_Ga_P = 5.353885 ; I_D_D_Ga_P = 3.677172 ; Lambda_I_S_S_Ga_P = 1.521751 ; Lambda_I_P_P_Ga_P = 0.898791 ; Lambda_I_Sstar_Sstar_Ga_P = 1.612358 ; Lambda_I_D_D_Ga_P = 1.402506 ; I_S_S_P_Ga = 2.098757 ; I_P_P_P_Ga = 2.145918 ; I_Sstar_Sstar_P_Ga = 4.878428 ; I_D_D_P_Ga = 3.211387 ; Lambda_I_S_S_P_Ga = 1.375189 ; Lambda_I_P_P_P_Ga = 1.699598 ; Lambda_I_Sstar_Sstar_P_Ga = 1.047588 ; Lambda_I_D_D_P_Ga = 1.014355 ; V_S_S_Sigma_Ga_P = -1.811750 ; V_Sstar_Sstar_Sigma_Ga_P = -3.044134 ; V_S_Sstar_Sigma_Ga_P = -1.652857 ; V_S_P_Sigma_Ga_P = 2.639532 ; V_Sstar_P_Sigma_Ga_P = 3.101221 ; V_S_D_Sigma_Ga_P = -2.002482 ; V_Sstar_D_Sigma_Ga_P = -0.156923 ; V_P_P_Sigma_Ga_P = 3.946777 ; V_P_P_Pi_Ga_P = -1.268133 ; V_P_D_Sigma_Ga_P = -0.401299 ; V_P_D_Pi_Ga_P = 2.759267 ; V_D_D_Sigma_Ga_P = -2.001024 ; V_D_D_Pi_Ga_P = 2.317569 ; V_D_D_Delta_Ga_P = -1.490221 ; V_Sstar_S_Sigma_P_Ga = -1.652857 ; V_P_S_Sigma_P_Ga = 2.639532 ; V_P_Sstar_Sigma_P_Ga = 3.101221 ; V_D_S_Sigma_P_Ga = -2.002482 ; V_D_Sstar_Sigma_P_Ga = -0.156923 ; V_D_P_Sigma_P_Ga = -0.401299 ; V_D_P_Pi_P_Ga = 2.759267 ; strain_exponent_V_S_S_Sigma_Ga_P = 1.359744 ; strain_exponent_V_Sstar_Sstar_Sigma_Ga_P = 1.020460 ; strain_exponent_V_S_Sstar_Sigma_Ga_P = 0.805183 ; strain_exponent_V_S_P_Sigma_Ga_P = 1.100004 ; strain_exponent_V_Sstar_P_Sigma_Ga_P = 1.679312 ; strain_exponent_V_S_D_Sigma_Ga_P = 1.107394 ; strain_exponent_V_Sstar_D_Sigma_Ga_P = 0.119389 ; strain_exponent_V_P_P_Sigma_Ga_P = 1.022620 ; strain_exponent_V_P_P_Pi_Ga_P = 1.112463 ; strain_exponent_V_P_D_Sigma_Ga_P = 0.524876 ; strain_exponent_V_P_D_Pi_Ga_P = 0.841671 ; strain_exponent_V_D_D_Sigma_Ga_P = 0.616850 ; strain_exponent_V_D_D_Pi_Ga_P = 1.350681 ; strain_exponent_V_D_D_Delta_Ga_P = 1.337157 ; strain_exponent_V_Sstar_S_Sigma_P_Ga = 0.805183 ; strain_exponent_V_P_S_Sigma_P_Ga = 1.100004 ; strain_exponent_V_P_Sstar_Sigma_P_Ga = 1.679312 ; strain_exponent_V_D_S_Sigma_P_Ga = 1.107394 ; strain_exponent_V_D_Sstar_Sigma_P_Ga = 0.119389 ; strain_exponent_V_D_P_Sigma_P_Ga = 0.524876 ; strain_exponent_V_D_P_Pi_P_Ga = 0.841671 ; V_S_S_Sigma_P_Ga = -1.811750 ; V_Sstar_Sstar_Sigma_P_Ga = -3.044134 ; V_S_Sstar_Sigma_P_Ga = -1.123192 ; V_S_P_Sigma_P_Ga = 3.087682 ; V_Sstar_P_Sigma_P_Ga = 1.602020 ; V_S_D_Sigma_P_Ga = -1.015234 ; V_Sstar_D_Sigma_P_Ga = -0.227121 ; V_P_P_Sigma_P_Ga = 3.946777 ; V_P_P_Pi_P_Ga = -1.268133 ; V_P_D_Sigma_P_Ga = -1.911124 ; V_P_D_Pi_P_Ga = 1.757184 ; V_D_D_Sigma_P_Ga = -2.001024 ; V_D_D_Pi_P_Ga = 2.317569 ; V_D_D_Delta_P_Ga = -1.490221 ; V_Sstar_S_Sigma_Ga_P = -1.123192 ; V_P_S_Sigma_Ga_P = 3.087682 ; V_P_Sstar_Sigma_Ga_P = 1.602020 ; V_D_S_Sigma_Ga_P = -1.015234 ; V_D_Sstar_Sigma_Ga_P = -0.227121 ; V_D_P_Sigma_Ga_P = -1.911124 ; V_D_P_Pi_Ga_P = 1.757184 ; strain_exponent_V_S_S_Sigma_P_Ga = 1.359744 ; strain_exponent_V_Sstar_Sstar_Sigma_P_Ga = 1.020460 ; strain_exponent_V_S_Sstar_Sigma_P_Ga = 1.237738 ; strain_exponent_V_S_P_Sigma_P_Ga = 1.016796 ; strain_exponent_V_Sstar_P_Sigma_P_Ga = 0.194220 ; strain_exponent_V_S_D_Sigma_P_Ga = 0.781131 ; strain_exponent_V_Sstar_D_Sigma_P_Ga = 0.324494 ; strain_exponent_V_P_P_Sigma_P_Ga = 1.022620 ; strain_exponent_V_P_P_Pi_P_Ga = 1.112463 ; strain_exponent_V_P_D_Sigma_P_Ga = 0.610010 ; strain_exponent_V_P_D_Pi_P_Ga = 1.092583 ; strain_exponent_V_D_D_Sigma_P_Ga = 0.616850 ; strain_exponent_V_D_D_Pi_P_Ga = 1.350681 ; strain_exponent_V_D_D_Delta_P_Ga = 1.337157 ; strain_exponent_V_Sstar_S_Sigma_Ga_P = 1.237738 ; strain_exponent_V_P_S_Sigma_Ga_P = 1.016796 ; strain_exponent_V_P_Sstar_Sigma_Ga_P = 0.194220 ; strain_exponent_V_D_S_Sigma_Ga_P = 0.781131 ; strain_exponent_V_D_Sstar_Sigma_Ga_P = 0.324494 ; strain_exponent_V_D_P_Sigma_Ga_P = 0.610010 ; strain_exponent_V_D_P_Pi_Ga_P = 1.092583 ; strain_env_V_S_S_Sigma_Ga_P = 0.000035 ; strain_env_V_Sstar_Sstar_Sigma_Ga_P = -0.000412 ; strain_env_V_S_Sstar_Sigma_Ga_P = 0.001015 ; strain_env_V_S_P_Sigma_Ga_P = 3.089746 ; strain_env_V_Sstar_P_Sigma_Ga_P = 0.390733 ; strain_env_V_S_D_Sigma_Ga_P = -7.474671 ; strain_env_V_Sstar_D_Sigma_Ga_P = -0.603377 ; strain_env_V_P_P_Sigma_Ga_P = 0.296714 ; strain_env_V_P_P_Pi_Ga_P = -1.951867 ; strain_env_V_P_D_Sigma_Ga_P = -9.680236 ; strain_env_V_P_D_Pi_Ga_P = 0.297632 ; strain_env_V_D_D_Sigma_Ga_P = -0.311579 ; strain_env_V_D_D_Pi_Ga_P = 5.774852 ; strain_env_V_D_D_Delta_Ga_P = -6.951349 ; strain_env_V_Sstar_S_Sigma_P_Ga = 0.001015 ; strain_env_V_P_S_Sigma_P_Ga = 3.089746 ; strain_env_V_P_Sstar_Sigma_P_Ga = 0.390733 ; strain_env_V_D_S_Sigma_P_Ga = -7.474671 ; strain_env_V_D_Sstar_Sigma_P_Ga = -0.603377 ; strain_env_V_D_P_Sigma_P_Ga = -9.680236 ; strain_env_V_D_P_Pi_P_Ga = 0.297632 ; strain_env_V_S_S_Sigma_P_Ga = 0.000035 ; strain_env_V_Sstar_Sstar_Sigma_P_Ga = -0.000412 ; strain_env_V_S_Sstar_Sigma_P_Ga = 0.000622 ; strain_env_V_S_P_Sigma_P_Ga = 0.299953 ; strain_env_V_Sstar_P_Sigma_P_Ga = 0.303483 ; strain_env_V_S_D_Sigma_P_Ga = -8.166223 ; strain_env_V_Sstar_D_Sigma_P_Ga = -0.329794 ; strain_env_V_P_P_Sigma_P_Ga = 0.296714 ; strain_env_V_P_P_Pi_P_Ga = -1.951867 ; strain_env_V_P_D_Sigma_P_Ga = -1.181218 ; strain_env_V_P_D_Pi_P_Ga = 0.298266 ; strain_env_V_D_D_Sigma_P_Ga = -0.311579 ; strain_env_V_D_D_Pi_P_Ga = 5.774852 ; strain_env_V_D_D_Delta_P_Ga = -6.951349 ; strain_env_V_Sstar_S_Sigma_Ga_P = 0.000622 ; strain_env_V_P_S_Sigma_Ga_P = 0.299953 ; strain_env_V_P_Sstar_Sigma_Ga_P = 0.303483 ; strain_env_V_D_S_Sigma_Ga_P = -8.166223 ; strain_env_V_D_Sstar_Sigma_Ga_P = -0.329794 ; strain_env_V_D_P_Sigma_Ga_P = -1.181218 ; strain_env_V_D_P_Pi_Ga_P = 0.298266 ; strain_env_exponent_V_S_S_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_Sstar_Sstar_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_S_Sstar_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_S_P_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_Sstar_P_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_S_D_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_Sstar_D_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_P_P_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_P_P_Pi_Ga_P = 0.922750 ; strain_env_exponent_V_P_D_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_P_D_Pi_Ga_P = 0.922750 ; strain_env_exponent_V_D_D_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_D_D_Pi_Ga_P = 0.922750 ; strain_env_exponent_V_D_D_Delta_Ga_P = 0.922750 ; strain_env_exponent_V_Sstar_S_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_P_S_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_P_Sstar_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_D_S_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_D_Sstar_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_D_P_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_D_P_Pi_P_Ga = 0.922750 ; strain_env_exponent_V_S_S_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_Sstar_Sstar_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_S_Sstar_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_S_P_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_Sstar_P_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_S_D_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_Sstar_D_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_P_P_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_P_P_Pi_P_Ga = 0.922750 ; strain_env_exponent_V_P_D_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_P_D_Pi_P_Ga = 0.922750 ; strain_env_exponent_V_D_D_Sigma_P_Ga = 0.922750 ; strain_env_exponent_V_D_D_Pi_P_Ga = 0.922750 ; strain_env_exponent_V_D_D_Delta_P_Ga = 0.922750 ; strain_env_exponent_V_Sstar_S_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_P_S_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_P_Sstar_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_D_S_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_D_Sstar_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_D_P_Sigma_Ga_P = 0.922750 ; strain_env_exponent_V_D_P_Pi_Ga_P = 0.922750 ; I_env_S_S_Ga_P = 0.000000 ; I_env_P_P_Ga_P = -0.362173 ; I_env_Sstar_Sstar_Ga_P = 0.000000 ; I_env_Sstar_S_Ga_P = 0.000000 ; I_env_S_Sstar_Ga_P = 0.000000 ; I_env_D_D_Ga_P = 29.559141 ; I_env_S_P_Ga_P = 10.732552 ; I_env_S_D_Ga_P = 0.000000 ; I_env_Sstar_D_Ga_P = 0.000000 ; I_env_Sstar_P_Ga_P = -2.168947 ; I_env_P_D_Ga_P = 0.920884 ; I_env_P_S_Ga_P = 10.732552 ; I_env_P_Sstar_Ga_P = -2.168947 ; I_env_D_S_Ga_P = 0.000000 ; I_env_D_Sstar_Ga_P = 0.000000 ; I_env_D_P_Ga_P = 0.920884 ; Lambda_I_env_S_S_Ga_P = 0.000000 ; Lambda_I_env_P_P_Ga_P = 2.384483 ; Lambda_I_env_Sstar_Sstar_Ga_P = 0.000000 ; Lambda_I_env_S_Sstar_Ga_P = 0.000000 ; Lambda_I_env_Sstar_S_Ga_P = 0.000000 ; Lambda_I_env_D_D_Ga_P = 0.824376 ; Lambda_I_env_S_P_Ga_P = 1.039726 ; Lambda_I_env_S_D_Ga_P = 0.000000 ; Lambda_I_env_Sstar_D_Ga_P = 0.000000 ; Lambda_I_env_Sstar_P_Ga_P = 6.892759 ; Lambda_I_env_P_D_Ga_P = 0.626192 ; Lambda_I_env_P_S_Ga_P = 1.039726 ; Lambda_I_env_P_Sstar_Ga_P = 6.892759 ; Lambda_I_env_D_S_Ga_P = 0.000000 ; Lambda_I_env_D_Sstar_Ga_P = 0.000000 ; Lambda_I_env_D_P_Ga_P = 0.626192 ; I_env_S_S_P_Ga = 0.000000 ; I_env_P_P_P_Ga = 3.886811 ; I_env_Sstar_Sstar_P_Ga = 0.000000 ; I_env_Sstar_S_P_Ga = 0.000000 ; I_env_S_Sstar_P_Ga = 0.000000 ; I_env_D_D_P_Ga = 29.083832 ; I_env_S_P_P_Ga = 9.583104 ; I_env_S_D_P_Ga = 0.000000 ; I_env_Sstar_D_P_Ga = 0.000000 ; I_env_Sstar_P_P_Ga = -0.475188 ; I_env_P_D_P_Ga = 0.784977 ; I_env_P_S_P_Ga = 9.583104 ; I_env_D_S_P_Ga = 0.000000 ; I_env_D_Sstar_P_Ga = 0.000000 ; I_env_P_Sstar_P_Ga = -0.475188 ; I_env_D_P_P_Ga = 0.784977 ; Lambda_I_env_S_S_P_Ga = 0.000000 ; Lambda_I_env_P_P_P_Ga = 4.395225 ; Lambda_I_env_Sstar_Sstar_P_Ga = 0.000000 ; Lambda_I_env_S_Sstar_P_Ga = 0.000000 ; Lambda_I_env_Sstar_S_P_Ga = 0.000000 ; Lambda_I_env_D_D_P_Ga = 1.219035 ; Lambda_I_env_S_P_P_Ga = 1.630250 ; Lambda_I_env_S_D_P_Ga = 0.000000 ; Lambda_I_env_Sstar_D_P_Ga = 0.000000 ; Lambda_I_env_Sstar_P_P_Ga = 6.140195 ; Lambda_I_env_P_D_P_Ga = 0.669554 ; Lambda_I_env_P_S_P_Ga = 1.630250 ; Lambda_I_env_D_S_P_Ga = 0.000000 ; Lambda_I_env_D_Sstar_P_Ga = 0.000000 ; Lambda_I_env_P_Sstar_P_Ga = 6.140195 ; Lambda_I_env_D_P_P_Ga = 0.669554 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_P = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Ga = -0; } } // TB } // Bands group Impurities { group Si { Ei = GaP:Bands:BandEdge:Ec_L - 0.15; } } } group InP { unit_cell = 0.293435; group Lattice { atom_list = "(In,P)"; In_component = "(In)"; P_component = "(P)"; In_mole_fraction = "(1.0)"; P_mole_fraction = "(1.0)"; a_lattice = 0.58687; variables = "Phys:Tkel"; mass_dens = 4.81; mass_dens_ref = "?"; epsilon_dc = 12.56; epsilon_dc_ref = "FCW"; epsilon_inf = 9.66; epsilon_inf_ref = "?"; w_pop = 0.0427; w_pop_ref = "Data in Science and Technology - Semiconductors, Group IV Elements and III-V Compounds, pg. 128 (1991)."; c11 = 1.022*10.0; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.576*10.0; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.460*10.0; c44_ref = "van de Walle PRB 39, 1871 (1989)"; sv_100 = 4.594; sv_110 = 5.092; sv_111 = 5.247; bdp = -1.6; ddp = -4.2; bond_length_In_P = sqrt(3)/4 * a_lattice; bond_length_P_In = bond_length_In_P; bond_length_P_Ga = GaP:Lattice:bond_length_Ga_P; bond_length_Ga_P = GaP:Lattice:bond_length_Ga_P; bond_length_In_As = InAs:Lattice:bond_length_In_As; bond_length_As_In = InAs:Lattice:bond_length_As_In; strain_alpha = 43.04; strain_beta = 6.24; strain_ref = "Martin, PRB 1 (1970)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; strain_alpha_In_P = strain_alpha; strain_alpha_P_In = strain_alpha; strain_beta_In_P_P = strain_beta; strain_beta_P_In_In = strain_beta; strain_beta_In_P_As = sqrt(InP:Lattice:strain_beta_In_P_P * GaAs:Lattice:strain_beta_Ga_As_As); strain_beta_In_As_P = strain_beta_In_P_As; strain_alpha_In_As = InAs:Lattice:strain_alpha_In_As; strain_alpha_As_In = InAs:Lattice:strain_alpha_As_In; strain_beta_In_As_As = InAs:Lattice:strain_beta_In_As_As; bond_length_In_As = InAs:Lattice:bond_length_In_As; bond_length_As_In = InAs:Lattice:bond_length_In_As; strain_beta_P_In_Ga = sqrt(InP:Lattice:strain_beta_In_P_P * GaP:Lattice:strain_beta_Ga_P_P); strain_alpha_P_Ga = GaP:Lattice:strain_alpha_P_Ga; strain_beta_P_Ga_Ga = GaP:Lattice:strain_beta_P_Ga_Ga; crystal_structure = "zincblende"; cation = "In"; anion = "P"; } group Transport { variables = ""; emobility1 = 5000; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 3200; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 1800; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 180; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 150; hmobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility3 = 28; hmobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; Qc = 0.362;// (CB offset)/(CB+VB offset) w.r.t In53GaAs // defaults Ev = GaAs:Bands:BandEdge:Ev - 0.14; Eg = Eg_Gamma; Ec = Ev + Eg; mstar_c_dos = ml_Gamma; mstar_v_dos = (ml_hh^1.5 + ml_lh^1.5)^(2.0/3.0) ; // CB at Gamma-point Eg_Gamma = 1.4236 - 0.363E-3*Phys:Tkel^2 / (Phys:Tkel+162); Ec_Gamma = Ev + Eg_Gamma; ml_Gamma = 0.0795; mt_Gamma = ml_Gamma; a_def_Gamma = -6; a_def_Gamma_ref = "Vurgaftman 2001"; // heavy hole ml_hh = 0.56; mt_hh = ml_hh; a_def_hh = 0.6; a_def_hh_ref = "Vurgaftman 2001"; b_def_hh = -2; b_def_hh_ref = "Vurgaftman 2001"; // light hole ml_lh = 0.12; mt_lh = mt_hh; // split-off - Vurgaftman 2001 Delta0 = 0.108; ml_so = 0.21; // CB at L-point - Vurgaftman 2001 Eg_L = 2.014 - 0.363E-3*Phys:Tkel^2 / (Phys:Tkel+162); Ec_L = Ev + Eg_L; ml_L = 1.9;// unknown origin mt_L = 0.0754;// unknown origin // CB at X-point - Vurgaftman 2001 Eg_X = 2.384 - 3.7E-4*Phys:Tkel; //Eg_X = 2.38-3.63E-4*Phys:Tkel*Phys:Tkel/(Phys:Tkel+162);// unknown origin Ec_X = Ev + Eg_X; ml_X = 1.3;// unknown origin mt_X = 0.23;// unknown origin } group TB { group s { group cubic { V_S_S_Sigma_InP_InP = -Phys:hbar*Phys:hbar / (2*InP:Lattice:a_lattice*InP:Lattice:a_lattice*InP:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_InP = -6.0*V_S_S_Sigma_InP_InP + InP:Bands:BandEdge:Ec; V_S_S_Sigma_InP_Si = 0.5*(V_S_S_Sigma_InP_InP + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_InP = 0.5*(V_S_S_Sigma_InP_InP + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_InP_SiO2 = 0.5*(V_S_S_Sigma_InP_InP + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_InP = 0.5*(V_S_S_Sigma_InP_InP + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_InAs_InP = 0.5*(V_S_S_Sigma_InP_InP + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_InP = 0.5*(V_S_S_Sigma_InP_InP + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_InP = 0.5*(V_S_S_Sigma_InP_InP + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_AlP_InP = 0.5*(V_S_S_Sigma_InP_InP + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_InP = 0.5*(V_S_S_Sigma_InP_InP + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_InP = 0.5*(V_S_S_Sigma_InP_InP + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_InP_InSb = 0.5*(V_S_S_Sigma_InP_InP + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_InP = 0.5*(V_S_S_Sigma_InP_InP + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In53GaAs_InP = 0.5*(V_S_S_Sigma_InP_InP + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_In52AlAs_InP = 0.5*(V_S_S_Sigma_InP_InP + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_H_InP = -1.0 * defaults:global_passivation_parameter; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = InP:Bands:BandEdge:Ec_Gamma; param2 = InP:Bands:BandEdge:ml_Gamma; param3 = InP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = InP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(InP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_InP = 5.1912 + InP:Bands:BandEdge:Ev; E_Sstar_InP = -0.5121 + InP:Bands:BandEdge:Ev; V_S_S_Sigma_InP_InP = -0.6399; V_Sstar_Sstar_Sigma_InP_InP = 0.0854; V_S_Sstar_Sigma_InP_InP = 0; V_Sstar_S_Sigma_InP_InP = 0; V_S_S_Sigma_InP_GaP = 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_GaP_InP = 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_Sstar_Sstar_Sigma_InP_GaP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InP_InP); V_Sstar_Sstar_Sigma_GaP_InP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InP_InP); V_S_Sstar_Sigma_InP_GaP = 0; V_S_Sstar_Sigma_GaP_InP = 0; V_Sstar_S_Sigma_InP_GaP = 0; V_Sstar_S_Sigma_GaP_InP = 0; V_S_S_Sigma_AlP_InP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP); V_S_S_Sigma_InP_AlP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP); V_Sstar_Sstar_Sigma_AlP_InP = 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InP_InP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_Sstar_Sstar_Sigma_InP_AlP = 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_InP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_S_Sstar_Sigma_AlP_InP = 0; V_S_Sstar_Sigma_InP_AlP = 0; V_Sstar_S_Sigma_AlP_InP = 0; V_Sstar_S_Sigma_InP_AlP = 0; } param_set = param1; } group sp3sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } group param_NEMO1D { VBO = GaAs:Bands:BandEdge:Ev - 0.14; VBO_ref = "Vurgaftman 2001"; //VBO = -0.38745; //VBO_ref = "NEMO-1D InP substrate compliant"; E_S_P = -8.81225 + VBO; E_Px_P = 0.980202 + VBO; E_Py_P = 0.980202 + VBO; E_Pz_P = 0.980202 + VBO; E_Sstar_P = 7.29074 + VBO; E_S_In = -1.95751 + VBO; E_Px_In = 3.50113 + VBO; E_Py_In = 3.50113 + VBO; E_Pz_In = 3.50113 + VBO; E_Sstar_In = 6.57873 + VBO; V_S_S = -5.78201; V_X_X = 1.90814; V_X_Y = 4.67184; V_S_P_P_In = 4.26641; V_S_P_In_P = 6.34933; V_Sstar_P_P_In = 3.78029; V_Sstar_P_In_P = 6.01704; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_P E_Px_P E_Sstar_In E_Sstar_P V_S_S V_X_X V_X_Y V_S_P_In_P V_S_P_P_In V_Sstar_P_In_P V_Sstar_P_P_In 3*SO_P_In 3*SO_P_P ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_In_P = V_S_S / 4; V_S_P_Sigma_In_P = 3^0.5/4 * V_S_P_In_P; V_S_P_Sigma_P_In = 3^0.5/4 * V_S_P_P_In; V_Sstar_S_Sigma_In_P = 0; V_S_Sstar_Sigma_In_P = 0; V_Sstar_Sstar_Sigma_In_P = 0; V_Sstar_P_Sigma_In_P = 3^0.5/4 * V_Sstar_P_In_P; V_Sstar_P_Sigma_P_In = 3^0.5/4 * V_Sstar_P_P_In; V_P_P_Sigma_In_P = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_In_P = (V_X_X - V_X_Y) / 4; } // end param_NEMO1D } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_NEMO1D; param_set_ref = "determines which parameter set is taken by default"; group param_NEMO1D { VBO = GaAs:Bands:BandEdge:Ev - 0.14; VBO_ref = "Vurgaftman 2001"; //VBO = -0.38745; //VBO_ref = "NEMO-1D InP substrate compliant"; E_S_P = -8.81225 + VBO; E_Px_P = 0.980202 + VBO; E_Py_P = 0.980202 + VBO; E_Pz_P = 0.980202 + VBO; E_Sstar_P = 7.29074 + VBO; SO_S_P = 0; SO_P_P = 0.04466; E_S_In = -1.95751 + VBO; E_Px_In = 3.50113 + VBO; E_Py_In = 3.50113 + VBO; E_Pz_In = 3.50113 + VBO; E_Sstar_In = 6.57873 + VBO; SO_S_In = 0; SO_P_In = 0.26134; V_S_S = -5.78201; V_X_X = 1.90814; V_X_Y = 4.67184; V_S_P_P_In = 4.26641; V_S_P_In_P = 6.34933; V_Sstar_P_P_In = 3.78029; V_Sstar_P_In_P = 6.01704; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_P E_Px_P E_Sstar_In E_Sstar_P V_S_S V_X_X V_X_Y V_S_P_In_P V_S_P_P_In V_Sstar_P_In_P V_Sstar_P_P_In 3*SO_P_In 3*SO_P_P ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_In_P = V_S_S / 4; V_S_P_Sigma_In_P = 3^0.5/4 * V_S_P_In_P; V_S_P_Sigma_P_In = 3^0.5/4 * V_S_P_P_In; V_Sstar_S_Sigma_In_P = 0; V_S_Sstar_Sigma_In_P = 0; V_Sstar_Sstar_Sigma_In_P = 0; V_Sstar_P_Sigma_In_P = 3^0.5/4 * V_Sstar_P_In_P; V_Sstar_P_Sigma_P_In = 3^0.5/4 * V_Sstar_P_P_In; V_P_P_Sigma_In_P = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_In_P = (V_X_X - V_X_Y) / 4; // InGaAs-InP coupling parameters - copy-paste from InGaAs V_S_S_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_S_Sigma_As_In53Ga; V_S_P_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_P_Sigma_In53Ga_As; V_S_P_Sigma_P_In53Ga = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_P_Sigma_As_In53Ga; V_Sstar_S_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_S_Sigma_As_In53Ga; V_S_Sstar_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_Sstar_Sigma_As_In53Ga; V_Sstar_Sstar_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_Sstar_Sigma_As_In53Ga; V_Sstar_P_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_P_Sigma_In53Ga_As; V_Sstar_P_Sigma_P_In53Ga = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_P_Sigma_As_In53Ga; V_P_P_Sigma_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_P_P_Sigma_As_In53Ga; V_P_P_Pi_In53Ga_P = In53GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_P_P_Pi_As_In53Ga; } // end sp3sstar_SO param = In53GaAs:Bands:TB:Bands_10_so:param; Ev_offset = -0.387448; Ev_offset_ref = "definition"; par_BandEdge = cp_4to1(InP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3d5sstar { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { default_rule = InP:Bands:TB:sp3d5sstar_SO:param_Jancu:$param$; //defined by Daniel Mejia E_Dx2~y2_In = 12.7756 + VBO; E_Dx2~y2_P = 12.7756 + VBO; rule[$param$_GaIn_P] = GaInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_GaIn_P; rule[$param$_P_GaIn] = GaInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_P_GaIn; //end_defined } group param_Jancu { VBO = -0.14; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_In = 0.3339 + VBO; E_Px_In = 6.4965 + VBO; E_Py_In = 6.4965 + VBO; E_Pz_In = 6.4965 + VBO; E_Sstar_In = 18.8738 + VBO; E_Dxy_In = 12.7756 + VBO; E_Dyz_In = 12.7756 + VBO; E_Dz2_In = 12.7756 + VBO; E_Dxz_In = 12.7756 + VBO; E_Dx2~y2_In = 12.7756 + VBO; SO_S_In = 0; SO_P_In = 0.2248; SO_D_In = 0; E_S_P = -5.3321 + VBO; E_Px_P = 3.3447 + VBO; E_Py_P = 3.3447 + VBO; E_Pz_P = 3.3447 + VBO; E_Sstar_P = 18.8738 + VBO; E_Dxy_P = 12.7756 + VBO; E_Dyz_P = 12.7756 + VBO; E_Dz2_P = 12.7756 + VBO; E_Dxz_P = 12.7756 + VBO; E_Dx2~y2_P = 12.7756 + VBO; SO_S_P = 0; SO_P_P = 0.0456; SO_D_P = 0; V_S_P_Sigma_In_P = 2.644; V_S_P_Sigma_P_In = 2.166; V_P_D_Sigma_In_P = -1.8851; V_P_D_Sigma_P_In = -1.9239; V_Sstar_P_Sigma_In_P = 2.0521; V_Sstar_P_Sigma_P_In = 2.5652; V_S_D_Sigma_In_P = -2.2192; V_S_D_Sigma_P_In = -2.5559; V_P_D_Pi_In_P = 1.7763; V_P_D_Pi_P_In = 1.5679; V_Sstar_D_Sigma_In_P = -0.8166; V_Sstar_D_Sigma_P_In = -0.7912; V_S_S_Sigma_In_P = -1.401; V_Sstar_S_Sigma_In_P = -1.2867; V_S_Sstar_Sigma_In_P = -1.845; V_Sstar_Sstar_Sigma_In_P = -3.6898; V_P_P_Sigma_In_P = 4.0203; V_P_P_Pi_In_P = -1.2807; V_D_D_Sigma_In_P = -1.2482; V_D_D_Pi_In_P = 2.1487; V_D_D_Delta_In_P = -1.6857; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_P E_Px_P E_Sstar_In E_Sstar_P E_Dxy_In E_Dx_P SO_P_In SO_P_P V_S_S_Sigma_In_P V_Sstar_Sstar_Sigma_In_P V_Sstar_S_Sigma_In_P V_S_Sstar_Sigma_In_P V_S_P_Sigma_In_P V_S_P_Sigma_P_In V_Sstar_P_Sigma_In_P V_Sstar_P_Sigma_P_In V_S_D_Sigma_In_P V_S_D_Sigma_P_In V_Sstar_D_Sigma_In_P V_Sstar_D_Sigma_P_In V_P_P_Sigma_In_P V_P_P_Pi_In_P V_P_D_Sigma_In_P V_P_D_Sigma_P_In V_P_D_Pi_In_P V_P_D_Pi_P_In V_D_D_Sigma_In_P V_D_D_Pi_In_P V_D_D_Delta_In_P InP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_InP = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Saima Sharmin"; VBO = 0; E_shift = -3.512735; E_S_In = 4.776213 + E_shift + VBO; E_Px_In = 9.470377 + E_shift + VBO; E_Py_In = 9.470377 + E_shift + VBO; E_Pz_In = 9.470377 + E_shift + VBO; E_Sstar_In = 23.602289 + E_shift + VBO; E_Dz2_In = 16.395449 + E_shift + VBO; E_Dxz_In = 16.395449 + E_shift + VBO; E_Dyz_In = 16.395449 + E_shift + VBO; E_Dxy_In = 16.395449 + E_shift + VBO; E_Dx2~y2_In = 16.395449 + E_shift + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_P = -4.647793 + E_shift + VBO; E_Px_P = 5.900982 + E_shift + VBO; E_Py_P = 5.900982 + E_shift + VBO; E_Pz_P = 5.900982 + E_shift + VBO; E_Sstar_P = 16.506956 + E_shift + VBO; E_Dz2_P = 16.678514 + E_shift + VBO; E_Dxz_P = 16.678514 + E_shift + VBO; E_Dyz_P = 16.678514 + E_shift + VBO; E_Dxy_P = 16.678514 + E_shift + VBO; E_Dx2~y2_P = 16.678514 + E_shift + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; V_S_S_Sigma_In_P = -1.626010 ; V_Sstar_Sstar_Sigma_In_P = -2.327876 ; V_S_Sstar_Sigma_In_P = -1.650823 ; V_S_P_Sigma_In_P = 2.697648 ; V_Sstar_P_Sigma_In_P = 3.429610 ; V_S_D_Sigma_In_P = -1.823553 ; V_Sstar_D_Sigma_In_P = -0.110746 ; V_P_P_Sigma_In_P = 3.766628 ; V_P_P_Pi_In_P = -1.187176 ; V_P_D_Sigma_In_P = -0.251636 ; V_P_D_Pi_In_P = 2.659407 ; V_D_D_Sigma_In_P = -1.322782 ; V_D_D_Pi_In_P = 1.734407 ; V_D_D_Delta_In_P = -1.376488 ; V_Sstar_S_Sigma_P_In = -1.650823 ; V_P_S_Sigma_P_In = 2.697648 ; V_P_Sstar_Sigma_P_In = 3.429610 ; V_D_S_Sigma_P_In = -1.823553 ; V_D_Sstar_Sigma_P_In = -0.110746 ; V_D_P_Sigma_P_In = -0.251636 ; V_D_P_Pi_P_In = 2.659407 ; V_S_S_Sigma_P_In = -1.626010 ; V_Sstar_Sstar_Sigma_P_In = -2.327876 ; V_S_Sstar_Sigma_P_In = -1.144429 ; V_S_P_Sigma_P_In = 2.560471 ; V_Sstar_P_Sigma_P_In = 1.392914 ; V_S_D_Sigma_P_In = -0.336307 ; V_Sstar_D_Sigma_P_In = -0.268548 ; V_P_P_Sigma_P_In = 3.766628 ; V_P_P_Pi_P_In = -1.187176 ; V_P_D_Sigma_P_In = -1.170052 ; V_P_D_Pi_P_In = 1.677628 ; V_D_D_Sigma_P_In = -1.322782 ; V_D_D_Pi_P_In = 1.734407 ; V_D_D_Delta_P_In = -1.376488 ; V_Sstar_S_Sigma_In_P = -1.144429 ; V_P_S_Sigma_In_P = 2.560471 ; V_P_Sstar_Sigma_In_P = 1.392914 ; V_D_S_Sigma_In_P = -0.336307 ; V_D_Sstar_Sigma_In_P = -0.268548 ; V_D_P_Sigma_In_P = -1.170052 ; V_D_P_Pi_In_P = 1.677628 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Feb 2014"; } } group sp3d5sstar_SO { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { default_rule = InP:Bands:TB:sp3d5sstar_SO:param_Jancu:$param$; //defined by Daniel Mejia E_Dx2~y2_In = 12.7756 + VBO; E_Dx2~y2_P = 12.7756 + VBO; rule[$param$_GaIn_P] = GaInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_GaIn_P; rule[$param$_P_GaIn] = GaInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_P_GaIn; //end_defined } group param_Jancu { VBO = -0.14; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_In = 0.3339 + VBO; E_Px_In = 6.4965 + VBO; E_Py_In = 6.4965 + VBO; E_Pz_In = 6.4965 + VBO; E_Sstar_In = 18.8738 + VBO; E_Dxy_In = 12.7756 + VBO; E_Dyz_In = 12.7756 + VBO; E_Dz2_In = 12.7756 + VBO; E_Dxz_In = 12.7756 + VBO; E_Dx2~y2_In = 12.7756 + VBO; SO_S_In = 0; SO_P_In = 0.2248; SO_D_In = 0; E_S_P = -5.3321 + VBO; E_Px_P = 3.3447 + VBO; E_Py_P = 3.3447 + VBO; E_Pz_P = 3.3447 + VBO; E_Sstar_P = 18.8738 + VBO; E_Dxy_P = 12.7756 + VBO; E_Dyz_P = 12.7756 + VBO; E_Dz2_P = 12.7756 + VBO; E_Dxz_P = 12.7756 + VBO; E_Dx2~y2_P = 12.7756 + VBO; SO_S_P = 0; SO_P_P = 0.0456; SO_D_P = 0; V_S_P_Sigma_In_P = 2.644; V_S_P_Sigma_P_In = 2.166; V_P_D_Sigma_In_P = -1.8851; V_P_D_Sigma_P_In = -1.9239; V_Sstar_P_Sigma_In_P = 2.0521; V_Sstar_P_Sigma_P_In = 2.5652; V_S_D_Sigma_In_P = -2.2192; V_S_D_Sigma_P_In = -2.5559; V_P_D_Pi_In_P = 1.7763; V_P_D_Pi_P_In = 1.5679; V_Sstar_D_Sigma_In_P = -0.8166; V_Sstar_D_Sigma_P_In = -0.7912; V_S_S_Sigma_In_P = -1.401; V_Sstar_S_Sigma_In_P = -1.2867; V_S_Sstar_Sigma_In_P = -1.845; V_Sstar_Sstar_Sigma_In_P = -3.6898; V_P_P_Sigma_In_P = 4.0203; V_P_P_Pi_In_P = -1.2807; V_D_D_Sigma_In_P = -1.2482; V_D_D_Pi_In_P = 2.1487; V_D_D_Delta_In_P = -1.6857; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; param = "[ E_S_In E_Px_In E_S_P E_Px_P E_Sstar_In E_Sstar_P E_Dxy_In E_Dx_P SO_P_In SO_P_P V_S_S_Sigma_In_P V_Sstar_Sstar_Sigma_In_P V_Sstar_S_Sigma_In_P V_S_Sstar_Sigma_In_P V_S_P_Sigma_In_P V_S_P_Sigma_P_In V_Sstar_P_Sigma_In_P V_Sstar_P_Sigma_P_In V_S_D_Sigma_In_P V_S_D_Sigma_P_In V_Sstar_D_Sigma_In_P V_Sstar_D_Sigma_P_In V_P_P_Sigma_In_P V_P_P_Pi_In_P V_P_D_Sigma_In_P V_P_D_Sigma_P_In V_P_D_Pi_In_P V_P_D_Pi_P_In V_D_D_Sigma_In_P V_D_D_Pi_In_P V_D_D_Delta_In_P InP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_InP_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Saima Sharmin"; VBO = 0; E_shift = -3.512735; E_S_In = 4.776213 + E_shift + VBO; E_Px_In = 9.470377 + E_shift + VBO; E_Py_In = 9.470377 + E_shift + VBO; E_Pz_In = 9.470377 + E_shift + VBO; E_Sstar_In = 23.602289 + E_shift + VBO; E_Dz2_In = 16.395449 + E_shift + VBO; E_Dxz_In = 16.395449 + E_shift + VBO; E_Dyz_In = 16.395449 + E_shift + VBO; E_Dxy_In = 16.395449 + E_shift + VBO; E_Dx2~y2_In = 16.395449 + E_shift + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_P = -4.647793 + E_shift + VBO; E_Px_P = 5.900982 + E_shift + VBO; E_Py_P = 5.900982 + E_shift + VBO; E_Pz_P = 5.900982 + E_shift + VBO; E_Sstar_P = 16.506956 + E_shift + VBO; E_Dz2_P = 16.678514 + E_shift + VBO; E_Dxz_P = 16.678514 + E_shift + VBO; E_Dyz_P = 16.678514 + E_shift + VBO; E_Dxy_P = 16.678514 + E_shift + VBO; E_Dx2~y2_P = 16.678514 + E_shift + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; V_S_S_Sigma_In_P = -1.626010 ; V_Sstar_Sstar_Sigma_In_P = -2.327876 ; V_S_Sstar_Sigma_In_P = -1.650823 ; V_S_P_Sigma_In_P = 2.697648 ; V_Sstar_P_Sigma_In_P = 3.429610 ; V_S_D_Sigma_In_P = -1.823553 ; V_Sstar_D_Sigma_In_P = -0.110746 ; V_P_P_Sigma_In_P = 3.766628 ; V_P_P_Pi_In_P = -1.187176 ; V_P_D_Sigma_In_P = -0.251636 ; V_P_D_Pi_In_P = 2.659407 ; V_D_D_Sigma_In_P = -1.322782 ; V_D_D_Pi_In_P = 1.734407 ; V_D_D_Delta_In_P = -1.376488 ; V_Sstar_S_Sigma_P_In = -1.650823 ; V_P_S_Sigma_P_In = 2.697648 ; V_P_Sstar_Sigma_P_In = 3.429610 ; V_D_S_Sigma_P_In = -1.823553 ; V_D_Sstar_Sigma_P_In = -0.110746 ; V_D_P_Sigma_P_In = -0.251636 ; V_D_P_Pi_P_In = 2.659407 ; V_S_S_Sigma_P_In = -1.626010 ; V_Sstar_Sstar_Sigma_P_In = -2.327876 ; V_S_Sstar_Sigma_P_In = -1.144429 ; V_S_P_Sigma_P_In = 2.560471 ; V_Sstar_P_Sigma_P_In = 1.392914 ; V_S_D_Sigma_P_In = -0.336307 ; V_Sstar_D_Sigma_P_In = -0.268548 ; V_P_P_Sigma_P_In = 3.766628 ; V_P_P_Pi_P_In = -1.187176 ; V_P_D_Sigma_P_In = -1.170052 ; V_P_D_Pi_P_In = 1.677628 ; V_D_D_Sigma_P_In = -1.322782 ; V_D_D_Pi_P_In = 1.734407 ; V_D_D_Delta_P_In = -1.376488 ; V_Sstar_S_Sigma_In_P = -1.144429 ; V_P_S_Sigma_In_P = 2.560471 ; V_P_Sstar_Sigma_In_P = 1.392914 ; V_D_S_Sigma_In_P = -0.336307 ; V_D_Sstar_Sigma_In_P = -0.268548 ; V_D_P_Sigma_In_P = -1.170052 ; V_D_P_Pi_In_P = 1.677628 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Feb 2014"; } } param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain{ atom_list = "(In,P)"; In_label = 0; P_label = 1; H_label = 2; bond_pair = "[(In,P),(P,In)]"; VBO_In_P = 0.0; VBO_P_In = VBO_In_P; VBO = 0.0; E_S_In = -7.640490 + VBO; E_Px_In = -0.338501 + VBO; E_Py_In = -0.338501 + VBO; E_Pz_In = -0.338501 + VBO; E_Sstar_In = 3.454740 + VBO; E_Dz2_In = 4.760218 + VBO; E_Dxz_In = 4.760218 + VBO; E_Dyz_In = 4.760218 + VBO; E_Dxy_In = 4.760218 + VBO; E_Dx2~y2_In = 4.760218 + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_P = -13.000631 + VBO; E_Px_P = -3.366918 + VBO; E_Py_P = -3.366918 + VBO; E_Pz_P = -3.366918 + VBO; E_Sstar_P = -0.607710 + VBO; E_Dz2_P = 2.641318 + VBO; E_Dxz_P = 2.641318 + VBO; E_Dyz_P = 2.641318 + VBO; E_Dxy_P = 2.641318 + VBO; E_Dx2~y2_P = 2.641318 + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; I_S_S_In_P = 3.611556 ; I_P_P_In_P = 2.783271 ; I_Sstar_Sstar_In_P = 5.259599 ; I_D_D_In_P = 3.390220 ; Lambda_I_S_S_In_P = 1.615625 ; Lambda_I_P_P_In_P = 1.351421 ; Lambda_I_Sstar_Sstar_In_P = 0.461737 ; Lambda_I_D_D_In_P = 1.634419 ; I_S_S_P_In = 2.334825 ; I_P_P_P_In = 2.675497 ; I_Sstar_Sstar_P_In = 4.644945 ; I_D_D_P_In = 3.855165 ; Lambda_I_S_S_P_In = 1.191306 ; Lambda_I_P_P_P_In = 1.535396 ; Lambda_I_Sstar_Sstar_P_In = 0.876570 ; Lambda_I_D_D_P_In = 1.003133 ; V_S_S_Sigma_In_P = -1.865038 ; V_Sstar_Sstar_Sigma_In_P = -2.372963 ; V_S_Sstar_Sigma_In_P = -1.806999 ; V_S_P_Sigma_In_P = 2.932775 ; V_Sstar_P_Sigma_In_P = 3.899113 ; V_S_D_Sigma_In_P = -2.004201 ; V_Sstar_D_Sigma_In_P = -0.139236 ; V_P_P_Sigma_In_P = 4.087990 ; V_P_P_Pi_In_P = -1.327206 ; V_P_D_Sigma_In_P = -0.306926 ; V_P_D_Pi_In_P = 2.811314 ; V_D_D_Sigma_In_P = -1.476392 ; V_D_D_Pi_In_P = 1.957823 ; V_D_D_Delta_In_P = -1.517326 ; V_Sstar_S_Sigma_P_In = -1.806999 ; V_P_S_Sigma_P_In = 2.932775 ; V_P_Sstar_Sigma_P_In = 3.899113 ; V_D_S_Sigma_P_In = -2.004201 ; V_D_Sstar_Sigma_P_In = -0.139236 ; V_D_P_Sigma_P_In = -0.306926 ; V_D_P_Pi_P_In = 2.811314 ; strain_exponent_V_S_S_Sigma_In_P = 1.463677 ; strain_exponent_V_Sstar_Sstar_Sigma_In_P = 0.204722 ; strain_exponent_V_S_Sstar_Sigma_In_P = 0.964670 ; strain_exponent_V_S_P_Sigma_In_P = 0.891839 ; strain_exponent_V_Sstar_P_Sigma_In_P = 1.369234 ; strain_exponent_V_S_D_Sigma_In_P = 1.008052 ; strain_exponent_V_Sstar_D_Sigma_In_P = 2.443113 ; strain_exponent_V_P_P_Sigma_In_P = 0.873746 ; strain_exponent_V_P_P_Pi_In_P = 1.189907 ; strain_exponent_V_P_D_Sigma_In_P = 2.119693 ; strain_exponent_V_P_D_Pi_In_P = 0.592811 ; strain_exponent_V_D_D_Sigma_In_P = 1.172467 ; strain_exponent_V_D_D_Pi_In_P = 1.293087 ; strain_exponent_V_D_D_Delta_In_P = 1.039595 ; strain_exponent_V_Sstar_S_Sigma_P_In = 0.964670 ; strain_exponent_V_P_S_Sigma_P_In = 0.891839 ; strain_exponent_V_P_Sstar_Sigma_P_In = 1.369234 ; strain_exponent_V_D_S_Sigma_P_In = 1.008052 ; strain_exponent_V_D_Sstar_Sigma_P_In = 2.443113 ; strain_exponent_V_D_P_Sigma_P_In = 2.119693 ; strain_exponent_V_D_P_Pi_P_In = 0.592811 ; V_S_S_Sigma_P_In = -1.865038 ; V_Sstar_Sstar_Sigma_P_In = -2.372963 ; V_S_Sstar_Sigma_P_In = -1.160172 ; V_S_P_Sigma_P_In = 2.689530 ; V_Sstar_P_Sigma_P_In = 1.528880 ; V_S_D_Sigma_P_In = -0.396442 ; V_Sstar_D_Sigma_P_In = -0.379424 ; V_P_P_Sigma_P_In = 4.087990 ; V_P_P_Pi_P_In = -1.327206 ; V_P_D_Sigma_P_In = -1.309204 ; V_P_D_Pi_P_In = 1.858354 ; V_D_D_Sigma_P_In = -1.476392 ; V_D_D_Pi_P_In = 1.957823 ; V_D_D_Delta_P_In = -1.517326 ; V_Sstar_S_Sigma_In_P = -1.160172 ; V_P_S_Sigma_In_P = 2.689530 ; V_P_Sstar_Sigma_In_P = 1.528880 ; V_D_S_Sigma_In_P = -0.396442 ; V_D_Sstar_Sigma_In_P = -0.379424 ; V_D_P_Sigma_In_P = -1.309204 ; V_D_P_Pi_In_P = 1.858354 ; strain_exponent_V_S_S_Sigma_P_In = 1.463677 ; strain_exponent_V_Sstar_Sstar_Sigma_P_In = 0.204722 ; strain_exponent_V_S_Sstar_Sigma_P_In = 0.145804 ; strain_exponent_V_S_P_Sigma_P_In = 0.524792 ; strain_exponent_V_Sstar_P_Sigma_P_In = 0.993954 ; strain_exponent_V_S_D_Sigma_P_In = 1.755597 ; strain_exponent_V_Sstar_D_Sigma_P_In = 3.688456 ; strain_exponent_V_P_P_Sigma_P_In = 0.873746 ; strain_exponent_V_P_P_Pi_P_In = 1.189907 ; strain_exponent_V_P_D_Sigma_P_In = 1.199210 ; strain_exponent_V_P_D_Pi_P_In = 1.091845 ; strain_exponent_V_D_D_Sigma_P_In = 1.172467 ; strain_exponent_V_D_D_Pi_P_In = 1.293087 ; strain_exponent_V_D_D_Delta_P_In = 1.039595 ; strain_exponent_V_Sstar_S_Sigma_In_P = 0.145804 ; strain_exponent_V_P_S_Sigma_In_P = 0.524792 ; strain_exponent_V_P_Sstar_Sigma_In_P = 0.993954 ; strain_exponent_V_D_S_Sigma_In_P = 1.755597 ; strain_exponent_V_D_Sstar_Sigma_In_P = 3.688456 ; strain_exponent_V_D_P_Sigma_In_P = 1.199210 ; strain_exponent_V_D_P_Pi_In_P = 1.091845 ; strain_env_V_S_S_Sigma_In_P = 0.005519 ; strain_env_V_Sstar_Sstar_Sigma_In_P = 0.000917 ; strain_env_V_S_Sstar_Sigma_In_P = -0.006370 ; strain_env_V_S_P_Sigma_In_P = 1.869697 ; strain_env_V_Sstar_P_Sigma_In_P = 0.332874 ; strain_env_V_S_D_Sigma_In_P = -8.728155 ; strain_env_V_Sstar_D_Sigma_In_P = -0.965090 ; strain_env_V_P_P_Sigma_In_P = 0.297564 ; strain_env_V_P_P_Pi_In_P = -2.025982 ; strain_env_V_P_D_Sigma_In_P = -9.626943 ; strain_env_V_P_D_Pi_In_P = 0.303474 ; strain_env_V_D_D_Sigma_In_P = -0.319421 ; strain_env_V_D_D_Pi_In_P = 6.830117 ; strain_env_V_D_D_Delta_In_P = -5.311377 ; strain_env_V_Sstar_S_Sigma_P_In = -0.006370 ; strain_env_V_P_S_Sigma_P_In = 1.869697 ; strain_env_V_P_Sstar_Sigma_P_In = 0.332874 ; strain_env_V_D_S_Sigma_P_In = -8.728155 ; strain_env_V_D_Sstar_Sigma_P_In = -0.965090 ; strain_env_V_D_P_Sigma_P_In = -9.626943 ; strain_env_V_D_P_Pi_P_In = 0.303474 ; strain_env_V_S_S_Sigma_P_In = 0.005519 ; strain_env_V_Sstar_Sstar_Sigma_P_In = 0.000917 ; strain_env_V_S_Sstar_Sigma_P_In = -0.002458 ; strain_env_V_S_P_Sigma_P_In = 0.303268 ; strain_env_V_Sstar_P_Sigma_P_In = 0.302638 ; strain_env_V_S_D_Sigma_P_In = -7.797749 ; strain_env_V_Sstar_D_Sigma_P_In = -0.403520 ; strain_env_V_P_P_Sigma_P_In = 0.297564 ; strain_env_V_P_P_Pi_P_In = -2.025982 ; strain_env_V_P_D_Sigma_P_In = -1.182561 ; strain_env_V_P_D_Pi_P_In = 0.299291 ; strain_env_V_D_D_Sigma_P_In = -0.319421 ; strain_env_V_D_D_Pi_P_In = 6.830117 ; strain_env_V_D_D_Delta_P_In = -5.311377 ; strain_env_V_Sstar_S_Sigma_In_P = -0.002458 ; strain_env_V_P_S_Sigma_In_P = 0.303268 ; strain_env_V_P_Sstar_Sigma_In_P = 0.302638 ; strain_env_V_D_S_Sigma_In_P = -7.797749 ; strain_env_V_D_Sstar_Sigma_In_P = -0.403520 ; strain_env_V_D_P_Sigma_In_P = -1.182561 ; strain_env_V_D_P_Pi_In_P = 0.299291 ; strain_env_exponent_V_S_S_Sigma_In_P = 1.182774 ; strain_env_exponent_V_Sstar_Sstar_Sigma_In_P = 1.182774 ; strain_env_exponent_V_S_Sstar_Sigma_In_P = 1.182774 ; strain_env_exponent_V_S_P_Sigma_In_P = 1.182774 ; strain_env_exponent_V_Sstar_P_Sigma_In_P = 1.182774 ; strain_env_exponent_V_S_D_Sigma_In_P = 1.182774 ; strain_env_exponent_V_Sstar_D_Sigma_In_P = 1.182774 ; strain_env_exponent_V_P_P_Sigma_In_P = 1.182774 ; strain_env_exponent_V_P_P_Pi_In_P = 1.182774 ; strain_env_exponent_V_P_D_Sigma_In_P = 1.182774 ; strain_env_exponent_V_P_D_Pi_In_P = 1.182774 ; strain_env_exponent_V_D_D_Sigma_In_P = 1.182774 ; strain_env_exponent_V_D_D_Pi_In_P = 1.182774 ; strain_env_exponent_V_D_D_Delta_In_P = 1.182774 ; strain_env_exponent_V_Sstar_S_Sigma_P_In = 1.182774 ; strain_env_exponent_V_P_S_Sigma_P_In = 1.182774 ; strain_env_exponent_V_P_Sstar_Sigma_P_In = 1.182774 ; strain_env_exponent_V_D_S_Sigma_P_In = 1.182774 ; strain_env_exponent_V_D_Sstar_Sigma_P_In = 1.182774 ; strain_env_exponent_V_D_P_Sigma_P_In = 1.182774 ; strain_env_exponent_V_D_P_Pi_P_In = 1.182774 ; strain_env_exponent_V_S_S_Sigma_P_In = 1.182774 ; strain_env_exponent_V_Sstar_Sstar_Sigma_P_In = 1.182774 ; strain_env_exponent_V_S_Sstar_Sigma_P_In = 1.182774 ; strain_env_exponent_V_S_P_Sigma_P_In = 1.182774 ; strain_env_exponent_V_Sstar_P_Sigma_P_In = 1.182774 ; strain_env_exponent_V_S_D_Sigma_P_In = 1.182774 ; strain_env_exponent_V_Sstar_D_Sigma_P_In = 1.182774 ; strain_env_exponent_V_P_P_Sigma_P_In = 1.182774 ; strain_env_exponent_V_P_P_Pi_P_In = 1.182774 ; strain_env_exponent_V_P_D_Sigma_P_In = 1.182774 ; strain_env_exponent_V_P_D_Pi_P_In = 1.182774 ; strain_env_exponent_V_D_D_Sigma_P_In = 1.182774 ; strain_env_exponent_V_D_D_Pi_P_In = 1.182774 ; strain_env_exponent_V_D_D_Delta_P_In = 1.182774 ; strain_env_exponent_V_Sstar_S_Sigma_In_P = 1.182774 ; strain_env_exponent_V_P_S_Sigma_In_P = 1.182774 ; strain_env_exponent_V_P_Sstar_Sigma_In_P = 1.182774 ; strain_env_exponent_V_D_S_Sigma_In_P = 1.182774 ; strain_env_exponent_V_D_Sstar_Sigma_In_P = 1.182774 ; strain_env_exponent_V_D_P_Sigma_In_P = 1.182774 ; strain_env_exponent_V_D_P_Pi_In_P = 1.182774 ; I_env_S_S_In_P = 0.000000 ; I_env_P_P_In_P = 3.215586 ; I_env_Sstar_Sstar_In_P = 0.000000 ; I_env_Sstar_S_In_P = 0.000000 ; I_env_S_Sstar_In_P = 0.000000 ; I_env_D_D_In_P = 29.622105 ; I_env_S_P_In_P = 18.752978 ; I_env_S_D_In_P = 0.000000 ; I_env_Sstar_D_In_P = 0.000000 ; I_env_Sstar_P_In_P = -0.682765 ; I_env_P_D_In_P = 1.730810 ; I_env_P_S_In_P = 18.752978 ; I_env_P_Sstar_In_P = -0.682765 ; I_env_D_S_In_P = 0.000000 ; I_env_D_Sstar_In_P = 0.000000 ; I_env_D_P_In_P = 1.730810 ; Lambda_I_env_S_S_In_P = 0.000000 ; Lambda_I_env_P_P_In_P = 6.161434 ; Lambda_I_env_Sstar_Sstar_In_P = 0.000000 ; Lambda_I_env_S_Sstar_In_P = 0.000000 ; Lambda_I_env_Sstar_S_In_P = 0.000000 ; Lambda_I_env_D_D_In_P = 0.662315 ; Lambda_I_env_S_P_In_P = 1.529201 ; Lambda_I_env_S_D_In_P = 0.000000 ; Lambda_I_env_Sstar_D_In_P = 0.000000 ; Lambda_I_env_Sstar_P_In_P = 2.756147 ; Lambda_I_env_P_D_In_P = 0.361612 ; Lambda_I_env_P_S_In_P = 1.529201 ; Lambda_I_env_P_Sstar_In_P = 2.756147 ; Lambda_I_env_D_S_In_P = 0.000000 ; Lambda_I_env_D_Sstar_In_P = 0.000000 ; Lambda_I_env_D_P_In_P = 0.361612 ; I_env_S_S_P_In = 0.000000 ; I_env_P_P_P_In = 4.714913 ; I_env_Sstar_Sstar_P_In = 0.000000 ; I_env_Sstar_S_P_In = 0.000000 ; I_env_S_Sstar_P_In = 0.000000 ; I_env_D_D_P_In = 29.685541 ; I_env_S_P_P_In = 2.121669 ; I_env_S_D_P_In = 0.000000 ; I_env_Sstar_D_P_In = 0.000000 ; I_env_Sstar_P_P_In = -0.969090 ; I_env_P_D_P_In = 1.044681 ; I_env_P_S_P_In = 2.121669 ; I_env_D_S_P_In = 0.000000 ; I_env_D_Sstar_P_In = 0.000000 ; I_env_P_Sstar_P_In = -0.969090 ; I_env_D_P_P_In = 1.044681 ; Lambda_I_env_S_S_P_In = 0.000000 ; Lambda_I_env_P_P_P_In = 3.682129 ; Lambda_I_env_Sstar_Sstar_P_In = 0.000000 ; Lambda_I_env_S_Sstar_P_In = 0.000000 ; Lambda_I_env_Sstar_S_P_In = 0.000000 ; Lambda_I_env_D_D_P_In = 1.946889 ; Lambda_I_env_S_P_P_In = 0.302023 ; Lambda_I_env_S_D_P_In = 0.000000 ; Lambda_I_env_Sstar_D_P_In = 0.000000 ; Lambda_I_env_Sstar_P_P_In = 11.638659 ; Lambda_I_env_P_D_P_In = 0.303393 ; Lambda_I_env_P_S_P_In = 0.302023 ; Lambda_I_env_D_S_P_In = 0.000000 ; Lambda_I_env_D_Sstar_P_In = 0.000000 ; Lambda_I_env_P_Sstar_P_In = 11.638659 ; Lambda_I_env_D_P_P_In = 0.303393 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_In = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_P = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_In = -0; } } // TB } // Bands } group AlP { unit_cell = 0.2833; type = "III_V"; group Lattice { a_lattice = 0.54635; variables = "Phys:Tkel"; epsilon_dc = 9.8; epsilon_dc_ref = "FCW"; epsilon_inf = 7.54; mass_dens = 2.40; w_pop = 0.0621; w_pop_ref = "Data in Science and Technology - Semiconductors, Group IV Elements and III-V Compounds, pg. 128 (1991)."; c11 = 1.320; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.630; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.615; c44_ref = "van de Walle PRB 39, 1871 (1989)"; sv = 5.23; bdp = -1.5; ddp = -4.6; crystal_structure = "zincblende"; cation = "Al"; anion = "P"; } group Transport { variables = ""; emobility1 = 200; emobility2 = 160; emobility3 = 95; hmobility1 = 15; hmobility2 = 12; hmobility3 = 3; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; Qc = 0.658;// (CB offset)/(CB+VB offset) w.r.t GaAs // defaults Ev = GaAs:Bands:BandEdge:Ev - 0.940; Eg = Eg_X; Ec = Ev + Eg; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0); // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 3.63 - 0.5771E-3*Phys:Tkel^2 / (Phys:Tkel+372); ml_Gamma = 0.2; a_def_Gamma = -5.54; a_def_Gamma_ref = "van de Walle PRB 39, 1871 (1989)"; // heavy hole ml_hh = 0.51; mt_hh = ml_hh; a_def_hh = 3.15; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; // light hole ml_lh = 0.21; mt_lh = ml_lh; // split-off - Vurgaftman 2001 Delta0 = 0.07; ml_so = 0.30; mt_so = ml_so; // CB at L-point - Vurgaftman 2001 Eg_L = 3.57 - 0.318E-3*Phys:Tkel^2 / (Phys:Tkel+588); Ec_L = Ev + Eg_L; ml_L = 1.0;// unknown mt_L = 0.1;// unknown // CB at X-point - Vurgaftman 2001 Eg_X = 2.52 - 0.318E-3*Phys:Tkel^2 / (Phys:Tkel+588); Ec_X = Ev + Eg_X; ml_X = 2.68; mt_X = 0.155; a_def_X = 5.12; a_def_X_ref = "van de Walle PRB 39, 1871 (1989)"; } group TB { group s { group cubic { V_S_S_Sigma_AlP_AlP = -Phys:hbar*Phys:hbar / (2*AlP:Lattice:a_lattice*AlP:Lattice:a_lattice*AlP:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_AlP = -6.0*V_S_S_Sigma_AlP_AlP + AlP:Bands:BandEdge:Ec; V_S_S_Sigma_AlP_Si = 0.5*(V_S_S_Sigma_AlP_AlP + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_AlP_Ge = 0.5*(V_S_S_Sigma_AlP_AlP + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_AlP_SiO2 = 0.5*(V_S_S_Sigma_AlP_AlP + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_AlP_GaAs = 0.5*(V_S_S_Sigma_AlP_AlP + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_AlP_InAs = 0.5*(V_S_S_Sigma_AlP_AlP + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_AlP = 0.5*(V_S_S_Sigma_AlP_AlP + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_AlP_GaP = 0.5*(V_S_S_Sigma_AlP_AlP + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_AlP_InP = 0.5*(V_S_S_Sigma_AlP_AlP + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_GaSb = 0.5*(V_S_S_Sigma_AlP_AlP + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlP_AlSb = 0.5*(V_S_S_Sigma_AlP_AlP + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlP_InSb = 0.5*(V_S_S_Sigma_AlP_AlP + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_AlP = 0.5*(V_S_S_Sigma_AlP_AlP + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_AlP_In53GaAs = 0.5*(V_S_S_Sigma_AlP_AlP + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_AlP_In52AlAs = 0.5*(V_S_S_Sigma_AlP_AlP + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_AlP_H = -10; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlP:Bands:BandEdge:Ec_Gamma; param2 = AlP:Bands:BandEdge:ml_Gamma; param3 = AlP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_AlP = 3.2430 + AlP:Bands:BandEdge:Ev; E_Sstar_AlP = -0.5121 + AlP:Bands:BandEdge:Ev; V_S_S_Sigma_AlP_AlP = -0.1272; V_Sstar_Sstar_Sigma_AlP_AlP = 0.0854; V_S_Sstar_Sigma_AlP_AlP = 0; V_Sstar_S_Sigma_AlP_AlP = 0; V_S_S_Sigma_AlP_GaP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_GaP_AlP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(GaP:Bands:TB:VBCB:param1:V_S_S_Sigma_GaP_GaP); V_Sstar_Sstar_Sigma_AlP_GaP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_Sstar_Sstar_Sigma_GaP_AlP = 0.5*(GaP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaP_GaP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_S_Sstar_Sigma_AlP_GaP = 0; V_S_Sstar_Sigma_GaP_AlP = 0; V_Sstar_S_Sigma_AlP_GaP = 0; V_Sstar_S_Sigma_GaP_AlP = 0; V_S_S_Sigma_AlP_InP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP); V_S_S_Sigma_InP_AlP = 0.5*(AlP:Bands:TB:VBCB:param1:V_S_S_Sigma_AlP_AlP) + 0.5*(InP:Bands:TB:VBCB:param1:V_S_S_Sigma_InP_InP); V_Sstar_Sstar_Sigma_AlP_InP = 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InP_InP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_Sstar_Sstar_Sigma_InP_AlP = 0.5*(InP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaAs_InP) + 0.5*(AlP:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlP_AlP); V_S_Sstar_Sigma_AlP_InP = 0; V_S_Sstar_Sigma_InP_AlP = 0; V_Sstar_S_Sigma_AlP_InP = 0; V_Sstar_S_Sigma_InP_AlP = 0; } param_set = param1; } group sp3sstar_SO { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { VBO = -0.94; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_P = -8.93519 + VBO; E_Px_P = 1.13009 + VBO; E_Py_P = 1.13009 + VBO; E_Pz_P = 1.13009 + VBO; E_Sstar_P = 12.8247 + VBO; SO_S_P = 0; SO_P_P = 0.0306667; E_S_Al = 0.06175 + VBO; E_Px_Al = 4.55816 + VBO; E_Py_Al = 4.55816 + VBO; E_Pz_Al = 4.55816 + VBO; E_Sstar_Al = 9.41477 + VBO; SO_S_Al = 0; SO_P_Al = 0.01072; V_S_S = -6.68397; V_X_X = 2.2863; V_X_Y = 5.12891; V_S_P_P_Al = 9.44286; V_S_P_Al_P = 5.93164; V_Sstar_P_P_Al = 10.0806; V_Sstar_P_Al_P = 4.80831; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_P E_Px_P E_Sstar_Al E_Sstar_P V_S_S V_X_X V_X_Y V_S_P_Al_P V_S_P_P_Al V_Sstar_P_Al_P V_Sstar_P_P_Al 3*SO_P_Al 3*SO_P_P ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_Al_P = V_S_S / 4; V_S_P_Sigma_Al_P = 3^0.5/4 * V_S_P_Al_P; V_S_P_Sigma_P_Al = 3^0.5/4 * V_S_P_P_Al; V_Sstar_S_Sigma_Al_P = 0; V_S_Sstar_Sigma_Al_P = 0; V_Sstar_Sstar_Sigma_Al_P = 0; V_Sstar_P_Sigma_Al_P = 3^0.5/4 * V_Sstar_P_Al_P; V_Sstar_P_Sigma_P_Al = 3^0.5/4 * V_Sstar_P_P_Al; V_P_P_Sigma_Al_P = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Al_P = (V_X_X - V_X_Y) / 4; } } group sp3d5sstar_SO { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = -0.94; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Al = 0.9573 + VBO; E_Px_Al = 6.3392 + VBO; E_Py_Al = 6.3392 + VBO; E_Pz_Al = 6.3392 + VBO; E_Sstar_Al = 20.5963 + VBO; E_Dxy_Al = 14.1717 + VBO; E_Dyz_Al = 14.1717 + VBO; E_Dz2_Al = 14.1717 + VBO; E_Dxz_Al = 14.1717 + VBO; E_Dx2~y2_Al = 14.1717 + VBO; SO_S_Al = 0; SO_P_Al = 0.0146; SO_D_Al = 0; E_S_P = -5.3355 + VBO; E_Px_P = 3.3471 + VBO; E_Py_P = 3.3471 + VBO; E_Pz_P = 3.3471 + VBO; E_Sstar_P = 20.5963 + VBO; E_Dxy_P = 14.1717 + VBO; E_Dyz_P = 14.1717 + VBO; E_Dz2_P = 14.1717 + VBO; E_Dxz_P = 14.1717 + VBO; E_Dx2~y2_P = 14.1717 + VBO; SO_S_P = 0; SO_P_P = 0.0392; SO_D_P = 0; V_S_P_Sigma_Al_P = 2.7804; V_S_P_Sigma_P_Al = 2.6146; V_P_D_Sigma_Al_P = -1.8239; V_P_D_Sigma_P_Al = -1.675; V_Sstar_P_Sigma_Al_P = 2.3361; V_Sstar_P_Sigma_P_Al = 2.0632; V_S_D_Sigma_Al_P = -2.1687; V_S_D_Sigma_P_Al = -2.5253; V_P_D_Pi_Al_P = 2.1848; V_P_D_Pi_P_Al = 1.876; V_Sstar_D_Sigma_Al_P = -0.7211; V_Sstar_D_Sigma_P_Al = -0.781; V_S_S_Sigma_Al_P = -1.7403; V_Sstar_S_Sigma_Al_P = -1.4307; V_S_Sstar_Sigma_Al_P = -1.6448; V_Sstar_Sstar_Sigma_Al_P = -3.6444; V_P_P_Sigma_Al_P = 4.0355; V_P_P_Pi_Al_P = -1.3077; V_D_D_Sigma_Al_P = -1.3479; V_D_D_Pi_Al_P = 2.375; V_D_D_Delta_Al_P = -1.8464; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_P E_Px_P E_Sstar_Al E_Sstar_P E_Dxy_Al E_Dx_P SO_P_Al SO_P_P V_S_S_Sigma_Al_P V_Sstar_Sstar_Sigma_Al_P V_Sstar_S_Sigma_Al_P V_S_Sstar_Sigma_Al_P V_S_P_Sigma_Al_P V_S_P_Sigma_P_Al V_Sstar_P_Sigma_Al_P V_Sstar_P_Sigma_P_Al V_S_D_Sigma_Al_P V_S_D_Sigma_P_Al V_Sstar_D_Sigma_Al_P V_Sstar_D_Sigma_P_Al V_P_P_Sigma_Al_P V_P_P_Pi_Al_P V_P_D_Sigma_Al_P V_P_D_Sigma_P_Al V_P_D_Pi_Al_P V_P_D_Pi_P_Al V_D_D_Sigma_Al_P V_D_D_Pi_Al_P V_D_D_Delta_Al_P AlP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } group param_YWang{ VBO = - 4.114; E_Dxz_P = 19.9359071832 + VBO; V_S_S_Sigma_Al_P = -2.15083870412; V_D_P_Pi_P_Al = 2.31832332518; V_S_P_Sigma_Al_P = 2.77032181607; E_Dxy_Al = 18.7393712545 + VBO; E_Dz2_P = 19.9359071832 + VBO; V_P_Sstar_Sigma_P_Al = 1.98248664598; V_D_D_Pi_P_Al = 2.87939798751; SO_S_P = 0; V_P_D_Sigma_Al_P = -1.20894102707; V_P_S_Sigma_P_Al = 2.77032181607; V_Sstar_Sstar_Sigma_P_Al = -4.03442984839; V_P_P_Sigma_P_Al = 4.21396865457; V_Sstar_D_Sigma_P_Al = 1.33061250481; V_P_D_Pi_P_Al = 2.13706752554; E_Py_Al = 10.9164557448 + VBO; V_D_P_Sigma_P_Al = -1.20894102707; E_Sstar_P = 34.6400880315 + VBO; V_D_S_Sigma_P_Al = -1.31338879805; SO_S_Al = 0; V_S_D_Sigma_P_Al = -1.95894871572; E_Pz_P = 7.43393724806 + VBO; E_Dxz_Al = 18.7393712545 + VBO; E_Px_Al = 10.9164557448 + VBO; E_Py_P = 7.43393724806 + VBO; V_P_S_Sigma_Al_P = 3.21017351549; V_D_Sstar_Sigma_Al_P = 1.33061250481; V_Sstar_S_Sigma_Al_P = -0.297727309313; E_Dz2_Al = 18.7393712545 + VBO; E_Dx2~y2_P = 19.9359071832 + VBO; E_Sstar_Al = 26.1964240514 + VBO; E_S_P = -1.81752547948 + VBO; V_D_P_Pi_Al_P = 2.13706752554; V_S_D_Sigma_Al_P = -1.31338879805; E_S_Al = 3.76707422353 + VBO; SO_D_P = 0; V_P_D_Sigma_P_Al = -1.59567477017; E_Dyz_Al = 18.7393712545 + VBO; V_D_Sstar_Sigma_P_Al = 0.0114129717801; V_Sstar_S_Sigma_P_Al = -1.68153455875; V_Sstar_P_Sigma_Al_P = 1.98248664598; E_Dyz_P = 19.9359071832 + VBO; V_S_P_Sigma_P_Al = 3.21017351549; SO_D_Al = 0; E_Px_P = 7.43393724806 + VBO; SO_P_Al = 0.000931314220399; E_Dx2~y2_Al = 18.7393712545 + VBO; V_D_S_Sigma_Al_P = -1.95894871572; V_S_Sstar_Sigma_P_Al = -0.297727309313; V_P_Sstar_Sigma_Al_P = 3.40141544151; V_P_P_Pi_Al_P = -1.38037028669; V_P_P_Pi_P_Al = -1.38037028669; V_S_Sstar_Sigma_Al_P = -1.68153455875; SO_P_P = 0.0018695762988; V_D_D_Sigma_P_Al = -2.34856302274; V_D_D_Sigma_Al_P = -2.34856302274; V_D_D_Pi_Al_P = 2.87939798751; V_P_P_Sigma_Al_P = 4.21396865457; V_Sstar_Sstar_Sigma_Al_P = -4.03442984839; V_S_S_Sigma_P_Al = -2.15083870412; V_D_D_Delta_P_Al = -1.81018609517; E_Dxy_P = 19.9359071832 + VBO; V_P_D_Pi_Al_P = 2.31832332518; V_Sstar_P_Sigma_P_Al = 3.40141544151; V_D_P_Sigma_Al_P = -1.59567477017; V_D_D_Delta_Al_P = -1.81018609517; E_Pz_Al = 10.9164557448 + VBO; V_Sstar_D_Sigma_Al_P = 0.0114129717801; }// end param_YWang new_para_AlP_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Yu Wang"; VBO = 0; E_shift = -4.128620; E_S_Al = 5.041389 + E_shift + VBO; E_Px_Al = 9.677561 + E_shift + VBO; E_Py_Al = 9.677561 + E_shift + VBO; E_Pz_Al = 9.677561 + E_shift + VBO; E_Sstar_Al = 29.110352 + E_shift + VBO; E_Dz2_Al = 19.508531 + E_shift + VBO; E_Dxz_Al = 19.508531 + E_shift + VBO; E_Dyz_Al = 19.508531 + E_shift + VBO; E_Dxy_Al = 19.508531 + E_shift + VBO; E_Dx2~y2_Al = 19.508531 + E_shift + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_P = -2.250811 + E_shift + VBO; E_Px_P = 8.906528 + E_shift + VBO; E_Py_P = 8.906528 + E_shift + VBO; E_Pz_P = 8.906528 + E_shift + VBO; E_Sstar_P = 27.821544 + E_shift + VBO; E_Dz2_P = 17.835963 + E_shift + VBO; E_Dxz_P = 17.835963 + E_shift + VBO; E_Dyz_P = 17.835963 + E_shift + VBO; E_Dxy_P = 17.835963 + E_shift + VBO; E_Dx2~y2_P = 17.835963 + E_shift + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; V_S_S_Sigma_Al_P = -1.876633 ; V_Sstar_Sstar_Sigma_Al_P = -3.770959 ; V_S_Sstar_Sigma_Al_P = -1.581499 ; V_S_P_Sigma_Al_P = 2.876088 ; V_Sstar_P_Sigma_Al_P = 3.850578 ; V_S_D_Sigma_Al_P = -1.574738 ; V_Sstar_D_Sigma_Al_P = -0.090204 ; V_P_P_Sigma_Al_P = 4.406334 ; V_P_P_Pi_Al_P = -1.252774 ; V_P_D_Sigma_Al_P = -0.473759 ; V_P_D_Pi_Al_P = 2.549451 ; V_D_D_Sigma_Al_P = -1.762497 ; V_D_D_Pi_Al_P = 2.552558 ; V_D_D_Delta_Al_P = -1.724144 ; V_Sstar_S_Sigma_P_Al = -1.581499 ; V_P_S_Sigma_P_Al = 2.876088 ; V_P_Sstar_Sigma_P_Al = 3.850578 ; V_D_S_Sigma_P_Al = -1.574738 ; V_D_Sstar_Sigma_P_Al = -0.090204 ; V_D_P_Sigma_P_Al = -0.473759 ; V_D_P_Pi_P_Al = 2.549451 ; V_S_S_Sigma_P_Al = -1.876633 ; V_Sstar_Sstar_Sigma_P_Al = -3.770959 ; V_S_Sstar_Sigma_P_Al = -1.596615 ; V_S_P_Sigma_P_Al = 3.011224 ; V_Sstar_P_Sigma_P_Al = 1.021528 ; V_S_D_Sigma_P_Al = -1.808286 ; V_Sstar_D_Sigma_P_Al = -0.096430 ; V_P_P_Sigma_P_Al = 4.406334 ; V_P_P_Pi_P_Al = -1.252774 ; V_P_D_Sigma_P_Al = -2.122506 ; V_P_D_Pi_P_Al = 2.156640 ; V_D_D_Sigma_P_Al = -1.762497 ; V_D_D_Pi_P_Al = 2.552558 ; V_D_D_Delta_P_Al = -1.724144 ; V_Sstar_S_Sigma_Al_P = -1.596615 ; V_P_S_Sigma_Al_P = 3.011224 ; V_P_Sstar_Sigma_Al_P = 1.021528 ; V_D_S_Sigma_Al_P = -1.808286 ; V_D_Sstar_Sigma_Al_P = -0.096430 ; V_D_P_Sigma_Al_P = -2.122506 ; V_D_P_Pi_Al_P = 2.156640 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Al = -0; param_ref = "Feb 2014"; } } // end sp3d5sstar_SO // no SO parameters group sp3d5sstar { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = -0.94; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Al = 0.9573 + VBO; E_Px_Al = 6.3392 + VBO; E_Py_Al = 6.3392 + VBO; E_Pz_Al = 6.3392 + VBO; E_Sstar_Al = 20.5963 + VBO; E_Dxy_Al = 14.1717 + VBO; E_Dyz_Al = 14.1717 + VBO; E_Dz2_Al = 14.1717 + VBO; E_Dxz_Al = 14.1717 + VBO; E_Dx2~y2_Al = 14.1717 + VBO; SO_S_Al = 0; SO_P_Al = 0.0146; SO_D_Al = 0; E_S_P = -5.3355 + VBO; E_Px_P = 3.3471 + VBO; E_Py_P = 3.3471 + VBO; E_Pz_P = 3.3471 + VBO; E_Sstar_P = 20.5963 + VBO; E_Dxy_P = 14.1717 + VBO; E_Dyz_P = 14.1717 + VBO; E_Dz2_P = 14.1717 + VBO; E_Dxz_P = 14.1717 + VBO; E_Dx2~y2_P = 14.1717 + VBO; SO_S_P = 0; SO_P_P = 0.0392; SO_D_P = 0; V_S_P_Sigma_Al_P = 2.7804; V_S_P_Sigma_P_Al = 2.6146; V_P_D_Sigma_Al_P = -1.8239; V_P_D_Sigma_P_Al = -1.675; V_Sstar_P_Sigma_Al_P = 2.3361; V_Sstar_P_Sigma_P_Al = 2.0632; V_S_D_Sigma_Al_P = -2.1687; V_S_D_Sigma_P_Al = -2.5253; V_P_D_Pi_Al_P = 2.1848; V_P_D_Pi_P_Al = 1.876; V_Sstar_D_Sigma_Al_P = -0.7211; V_Sstar_D_Sigma_P_Al = -0.781; V_S_S_Sigma_Al_P = -1.7403; V_Sstar_S_Sigma_Al_P = -1.4307; V_S_Sstar_Sigma_Al_P = -1.6448; V_Sstar_Sstar_Sigma_Al_P = -3.6444; V_P_P_Sigma_Al_P = 4.0355; V_P_P_Pi_Al_P = -1.3077; V_D_D_Sigma_Al_P = -1.3479; V_D_D_Pi_Al_P = 2.375; V_D_D_Delta_Al_P = -1.8464; passivation_potential = 100; V_S_S_Sigma_H_P = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_P E_Px_P E_Sstar_Al E_Sstar_P E_Dxy_Al E_Dx_P SO_P_Al SO_P_P V_S_S_Sigma_Al_P V_Sstar_Sstar_Sigma_Al_P V_Sstar_S_Sigma_Al_P V_S_Sstar_Sigma_Al_P V_S_P_Sigma_Al_P V_S_P_Sigma_P_Al V_Sstar_P_Sigma_Al_P V_Sstar_P_Sigma_P_Al V_S_D_Sigma_Al_P V_S_D_Sigma_P_Al V_Sstar_D_Sigma_Al_P V_Sstar_D_Sigma_P_Al V_P_P_Sigma_Al_P V_P_P_Pi_Al_P V_P_D_Sigma_Al_P V_P_D_Sigma_P_Al V_P_D_Pi_Al_P V_P_D_Pi_P_Al V_D_D_Sigma_Al_P V_D_D_Pi_Al_P V_D_D_Delta_Al_P AlP:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_AlP = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Yu Wang"; VBO = 0; E_shift = -4.128620; E_S_Al = 5.041389 + E_shift + VBO; E_Px_Al = 9.677561 + E_shift + VBO; E_Py_Al = 9.677561 + E_shift + VBO; E_Pz_Al = 9.677561 + E_shift + VBO; E_Sstar_Al = 29.110352 + E_shift + VBO; E_Dz2_Al = 19.508531 + E_shift + VBO; E_Dxz_Al = 19.508531 + E_shift + VBO; E_Dyz_Al = 19.508531 + E_shift + VBO; E_Dxy_Al = 19.508531 + E_shift + VBO; E_Dx2~y2_Al = 19.508531 + E_shift + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_P = -2.250811 + E_shift + VBO; E_Px_P = 8.906528 + E_shift + VBO; E_Py_P = 8.906528 + E_shift + VBO; E_Pz_P = 8.906528 + E_shift + VBO; E_Sstar_P = 27.821544 + E_shift + VBO; E_Dz2_P = 17.835963 + E_shift + VBO; E_Dxz_P = 17.835963 + E_shift + VBO; E_Dyz_P = 17.835963 + E_shift + VBO; E_Dxy_P = 17.835963 + E_shift + VBO; E_Dx2~y2_P = 17.835963 + E_shift + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; V_S_S_Sigma_Al_P = -1.876633 ; V_Sstar_Sstar_Sigma_Al_P = -3.770959 ; V_S_Sstar_Sigma_Al_P = -1.581499 ; V_S_P_Sigma_Al_P = 2.876088 ; V_Sstar_P_Sigma_Al_P = 3.850578 ; V_S_D_Sigma_Al_P = -1.574738 ; V_Sstar_D_Sigma_Al_P = -0.090204 ; V_P_P_Sigma_Al_P = 4.406334 ; V_P_P_Pi_Al_P = -1.252774 ; V_P_D_Sigma_Al_P = -0.473759 ; V_P_D_Pi_Al_P = 2.549451 ; V_D_D_Sigma_Al_P = -1.762497 ; V_D_D_Pi_Al_P = 2.552558 ; V_D_D_Delta_Al_P = -1.724144 ; V_Sstar_S_Sigma_P_Al = -1.581499 ; V_P_S_Sigma_P_Al = 2.876088 ; V_P_Sstar_Sigma_P_Al = 3.850578 ; V_D_S_Sigma_P_Al = -1.574738 ; V_D_Sstar_Sigma_P_Al = -0.090204 ; V_D_P_Sigma_P_Al = -0.473759 ; V_D_P_Pi_P_Al = 2.549451 ; V_S_S_Sigma_P_Al = -1.876633 ; V_Sstar_Sstar_Sigma_P_Al = -3.770959 ; V_S_Sstar_Sigma_P_Al = -1.596615 ; V_S_P_Sigma_P_Al = 3.011224 ; V_Sstar_P_Sigma_P_Al = 1.021528 ; V_S_D_Sigma_P_Al = -1.808286 ; V_Sstar_D_Sigma_P_Al = -0.096430 ; V_P_P_Sigma_P_Al = 4.406334 ; V_P_P_Pi_P_Al = -1.252774 ; V_P_D_Sigma_P_Al = -2.122506 ; V_P_D_Pi_P_Al = 2.156640 ; V_D_D_Sigma_P_Al = -1.762497 ; V_D_D_Pi_P_Al = 2.552558 ; V_D_D_Delta_P_Al = -1.724144 ; V_Sstar_S_Sigma_Al_P = -1.596615 ; V_P_S_Sigma_Al_P = 3.011224 ; V_P_Sstar_Sigma_Al_P = 1.021528 ; V_D_S_Sigma_Al_P = -1.808286 ; V_D_Sstar_Sigma_Al_P = -0.096430 ; V_D_P_Sigma_Al_P = -2.122506 ; V_D_P_Pi_Al_P = 2.156640 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_Al = -0; param_ref = "Feb 2014"; } } // end sp3d5sstar } // TB } // Bands group Impurities { group Si { Ei = AlP:Bands:BandEdge:Ec_L - 0.15; } } } ///////////////// // ANTIMONIDES // ///////////////// group GaSb { unit_cell = 0.302915; type = "III_V"; group Lattice { variables = "Phys:Tkel"; a_lattice = 0.609593; a_lattice_ref = "at 298.15K, SBD, p. 116"; epsilon_dc = 15.69; epsilon_dc_ref = "at 300K, SBD, p. 118"; epsilon_inf = 14.44; epsilon_inf_ref = "at 300K, SBD, p. 118"; mass_dens = 5.6137; mass_dens_ref = "at 300K, SBD, p. 118"; w_pop = 0.02884; w_pop_ref = "SBD, p. 117"; c11 = 0.833; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.453; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.396; c44_ref = "van de Walle PRB 39, 1871 (1989)"; c_elastic = cp_3to1(c11,c12,c44); bdp = -2.0; ddp = -4.8; bond_length_Ga_Sb = sqrt(3)/4 * a_lattice; bond_length_Sb_Ga = sqrt(3)/4 * a_lattice; strain_alpha = 33.16; strain_beta = 7.22; strain_ref = "Martin, PRB 1 (1970)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; crystal_structure = "zincblende"; cation = "Ga"; anion = "Sb"; } group Transport { variables = ""; emobility1 = 5000; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 5000; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 5000; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 1500; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 880; hmobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility3 = 300; hmobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // defaults Ev = GaAs:Bands:BandEdge:Ev + 0.770; Eg = Eg_Gamma; Ec = Ev + Eg; mstar_c_dos = ml_Gamma; mstar_v_dos = (ml_hh^1.5+ml_lh^1.5)^(2.0/3.0) ; // heavy hole ml_hh = 0.49; mt_hh = 0.49; mstar_2d_dos_hh = mt_hh; a_def_hh = 0.79; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; // light hole Ev_lh = Ev; ml_lh = 0.046; mt_lh = 0.046; // split-off - Vurgaftman 2001 Delta0 = 0.76; ml_so = 0.12; // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 0.812 - 0.417E-3*Phys:Tkel^2 / (Phys:Tkel+140); Ec_Gamma = Ev + Eg_Gamma; ml_Gamma = 0.039; mt_Gamma = ml_Gamma; a_def_Gamma = -6.85; a_def_Gamma_ref = "van de Walle PRB 39, 1871 (1989)"; // CB at L-point - Vurgaftman 2001 Ec_L = 0.875 - 0.597E-3*Phys:Tkel^2 / (Phys:Tkel+140); ml_L = 1.3; mt_L = 0.10; // CB at X-point - Vurgaftman 2001 Ec_X = 1.141 - 0.475E-3*Phys:Tkel^2 / (Phys:Tkel+94); ml_X = 1.51; mt_X = 0.22; } group TB { group s { group cubic { V_S_S_Sigma_GaSb_GaSb = -Phys:hbar*Phys:hbar / (2*GaSb:Lattice:a_lattice*GaSb:Lattice:a_lattice*GaSb:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_GaSb = -6.0*V_S_S_Sigma_GaSb_GaSb + GaSb:Bands:BandEdge:Ec; V_S_S_Sigma_GaSb_Si = 0.5*(V_S_S_Sigma_GaSb_GaSb + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_GaSb_Ge = 0.5*(V_S_S_Sigma_GaSb_GaSb + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_GaSb_SiO2 = 0.5*(V_S_S_Sigma_GaSb_GaSb + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_GaSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_GaSb_InAs = 0.5*(V_S_S_Sigma_GaSb_GaSb + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_GaSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_GaSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_GaSb_InP = 0.5*(V_S_S_Sigma_GaSb_GaSb + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_GaSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_AlSb_GaSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_GaSb_InSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_GaSb = 0.5*(V_S_S_Sigma_GaSb_GaSb + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_GaSb_In53GaAs = 0.5*(V_S_S_Sigma_GaSb_GaSb + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_GaSb_In52AlAs = 0.5*(V_S_S_Sigma_GaSb_GaSb + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_GaSb_H = -10; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = GaSb:Bands:BandEdge:Eg; param2 = GaSb:Bands:BandEdge:ml_Gamma; param3 = GaSb:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = GaSb:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_GaSb = 1.2615 + GaSb:Bands:BandEdge:Ev; E_Sstar_GaSb = -0.3815 + GaSb:Bands:BandEdge:Ev; V_S_S_Sigma_GaSb_GaSb = -0.0892; V_Sstar_Sstar_Sigma_GaSb_GaSb = 0.0636; V_S_Sstar_Sigma_GaSb_GaSb = 0; V_Sstar_S_Sigma_GaSb_GaSb = 0; V_S_S_Sigma_GaSb_InSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_InSb_GaSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb); V_Sstar_Sstar_Sigma_GaSb_InSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_Sstar_Sstar_Sigma_InSb_GaSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_S_Sstar_Sigma_GaSb_InSb = 0; V_S_Sstar_Sigma_InSb_GaSb = 0; V_Sstar_S_Sigma_GaSb_InSb = 0; V_Sstar_S_Sigma_InSb_GaSb = 0; V_S_S_Sigma_GaSb_AlSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlSb_GaSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_Sstar_Sstar_Sigma_GaSb_AlSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_Sstar_Sstar_Sigma_AlSb_GaSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_S_Sstar_Sigma_GaSb_AlSb = 0; V_S_Sstar_Sigma_AlSb_GaSb = 0; V_Sstar_S_Sigma_GaSb_AlSb = 0; V_Sstar_S_Sigma_AlSb_GaSb = 0; } param_set = param1; } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-5.339070 0.760930 -2.995710 3.246580 6.560930 6.327680 -4.820000 1.893760 4.610630 3.808360 6.978620 4.757930 5.366840 0.972990 0.174000]; param_ref = "Boykin GaSb_nemo.so3"; Ev_offset = GaSb:Bands:BandEdge:Ev_hh; nbands = 10; par_BandEdge = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[$param$_As_Ga] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_Sb_In] = InSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_Sb_In; rule[$param$_In_Sb] = InSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_Sb; VBO = 0.77; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Sb = -7.16208 + VBO; E_Px_Sb = -0.17071 + VBO; E_Py_Sb = -0.17071 + VBO; E_Pz_Sb = -0.17071 + VBO; E_Sstar_Sb = 7.3219 + VBO; // SO_S_Sb = 0; // SO_P_Sb = 0.505153; E_S_Ga = -4.77036 + VBO; E_Px_Ga = 4.06643 + VBO; E_Py_Ga = 4.06643 + VBO; E_Pz_Ga = 4.06643 + VBO; E_Sstar_Ga = 3.1233 + VBO; // SO_S_Ga = 0; // SO_P_Ga = 0.105187; V_S_S = -6.60955; V_X_X = 0.58073; V_X_Y = 4.7652; V_S_P_Sb_Ga = 3.00325; V_S_P_Ga_Sb = 7.78033; V_Sstar_P_Sb_Ga = 4.69778; V_Sstar_P_Ga_Sb = 4.09285; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb V_S_S V_X_X V_X_Y V_S_P_Ga_Sb V_S_P_Sb_Ga V_Sstar_P_Ga_Sb V_Sstar_P_Sb_Ga 3*SO_P_Ga 3*SO_P_Sb ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_Ga_Sb = V_S_S / 4; V_S_P_Sigma_Ga_Sb = 3^0.5/4 * V_S_P_Ga_Sb; V_S_P_Sigma_Sb_Ga = 3^0.5/4 * V_S_P_Sb_Ga; V_Sstar_S_Sigma_Ga_Sb = 0; V_S_Sstar_Sigma_Ga_Sb = 0; V_Sstar_Sstar_Sigma_Ga_Sb = 0; V_Sstar_P_Sigma_Ga_Sb = 3^0.5/4 * V_Sstar_P_Ga_Sb; V_Sstar_P_Sigma_Sb_Ga = 3^0.5/4 * V_Sstar_P_Sb_Ga; V_P_P_Sigma_Ga_Sb = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Ga_Sb = (V_X_X - V_X_Y) / 4; } param = GaSb:Bands:TB:Bands_10_so:param; Ev_offset = GaSb:Bands:BandEdge:Ev_hh; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[$param$_As_Ga] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_Sb_In] = InSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_Sb_In; rule[$param$_In_Sb] = InSb:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_Sb; VBO = 0.77; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Sb = -7.16208 + VBO; E_Px_Sb = -0.17071 + VBO; E_Py_Sb = -0.17071 + VBO; E_Pz_Sb = -0.17071 + VBO; E_Sstar_Sb = 7.3219 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.505153; E_S_Ga = -4.77036 + VBO; E_Px_Ga = 4.06643 + VBO; E_Py_Ga = 4.06643 + VBO; E_Pz_Ga = 4.06643 + VBO; E_Sstar_Ga = 3.1233 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.105187; V_S_S = -6.60955; V_X_X = 0.58073; V_X_Y = 4.7652; V_S_P_Sb_Ga = 3.00325; V_S_P_Ga_Sb = 7.78033; V_Sstar_P_Sb_Ga = 4.69778; V_Sstar_P_Ga_Sb = 4.09285; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb V_S_S V_X_X V_X_Y V_S_P_Ga_Sb V_S_P_Sb_Ga V_Sstar_P_Ga_Sb V_Sstar_P_Sb_Ga 3*SO_P_Ga 3*SO_P_Sb ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_Ga_Sb = V_S_S / 4; V_S_P_Sigma_Ga_Sb = 3^0.5/4 * V_S_P_Ga_Sb; V_S_P_Sigma_Sb_Ga = 3^0.5/4 * V_S_P_Sb_Ga; V_Sstar_S_Sigma_Ga_Sb = 0; V_S_Sstar_Sigma_Ga_Sb = 0; V_Sstar_Sstar_Sigma_Ga_Sb = 0; V_Sstar_P_Sigma_Ga_Sb = 3^0.5/4 * V_Sstar_P_Ga_Sb; V_Sstar_P_Sigma_Sb_Ga = 3^0.5/4 * V_Sstar_P_Sb_Ga; V_P_P_Sigma_Ga_Sb = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Ga_Sb = (V_X_X - V_X_Y) / 4; } param = GaSb:Bands:TB:Bands_10_so:param; Ev_offset = GaSb:Bands:BandEdge:Ev_hh; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -5.313210 0.252230 -2.943990 2.901790 7.810930 6.327680 -4.820000 1.893760 4.610630 3.808360 6.978620 4.757930 5.366840 0.324330 0.058000 -0.018600 0.000000 0.000000 0.043100 0.050000 0.017240 0.034480 0.275900 -0.043100 0.569000 -0.862100 -0.032240 0.000000 0.000000 0.062070 0.017240 0.008620 0.080610 0.215500 -0.086210 0.445000 -1.120700 ]; param_ref = "Boykin GaSb2NN.so3"; Ev_offset = GaSb:Bands:BandEdge:Ev_hh; nbands = 10; par_BandEdge = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = GaSb:Bands:TB:sp3sstar_2N:param; Ev_offset = GaSb:Bands:TB:sp3sstar_2N:Ev_offset; nbands = 10; par_BandEdge = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(GaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); } group sp3d5sstar { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = GaAs:Bands:BandEdge:Ev + 0.77; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = -0.4003 + VBO; E_Px_Ga = 6.3801 + VBO; E_Py_Ga = 6.3801 + VBO; E_Pz_Ga = 6.3801 + VBO; E_Sstar_Ga = 16.6388 + VBO; E_Dxy_Ga = 11.5944 + VBO; E_Dyz_Ga = 11.5944 + VBO; E_Dz2_Ga = 11.5944 + VBO; E_Dxz_Ga = 11.5944 + VBO; E_Dx2~y2_Ga = 11.5944 + VBO; // SO_S_Ga = 0; // SO_P_Ga = 0.0864; // SO_D_Ga = 0; E_S_Sb = -4.9586 + VBO; E_Px_Sb = 4.0735 + VBO; E_Py_Sb = 4.0735 + VBO; E_Pz_Sb = 4.0735 + VBO; E_Sstar_Sb = 16.6388 + VBO; E_Dxy_Sb = 11.5944 + VBO; E_Dyz_Sb = 11.5944 + VBO; E_Dz2_Sb = 11.5944 + VBO; E_Dxz_Sb = 11.5944 + VBO; E_Dx2~y2_Sb = 11.5944 + VBO; // SO_S_Sb = 0; // SO_P_Sb = 0.9104; // SO_D_Sb = 0; V_S_P_Sigma_Ga_Sb = 2.7093; V_S_P_Sigma_Sb_Ga = 2.5624; V_P_D_Sigma_Ga_Sb = -2.2429; V_P_D_Sigma_Sb_Ga = -2.0377; V_Sstar_P_Sigma_Ga_Sb = 2.4596; V_Sstar_P_Sigma_Sb_Ga = 3.0164; V_S_D_Sigma_Ga_Sb = -2.4274; V_S_D_Sigma_Sb_Ga = -2.6143; V_P_D_Pi_Ga_Sb = 1.867; V_P_D_Pi_Sb_Ga = 1.979; V_Sstar_D_Sigma_Ga_Sb = -0.8007; V_Sstar_D_Sigma_Sb_Ga = -0.8557; V_S_S_Sigma_Ga_Sb = -1.3671; V_Sstar_S_Sigma_Ga_Sb = -1.6622; V_S_Sstar_Sigma_Ga_Sb = -1.9813; V_Sstar_Sstar_Sigma_Ga_Sb = -3.2355; V_P_P_Sigma_Ga_Sb = 4.45; V_P_P_Pi_Ga_Sb = -1.6809; V_D_D_Sigma_Ga_Sb = -1.2492; V_D_D_Pi_Ga_Sb = 2.197; V_D_D_Delta_Ga_Sb = -1.7451; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; //Prasad: added for GaSb InAs inteface rule[$param$_In_Sb] = InSb:Bands:TB:sp3d5sstar:param_Jancu:$param1$_In_Sb; rule[$param$_Sb_In] = InSb:Bands:TB:sp3d5sstar:param_Jancu:$param1$_Sb_In; rule[$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb E_Dxy_Ga E_Dx_Sb SO_P_Ga SO_P_Sb V_S_S_Sigma_Ga_Sb V_Sstar_Sstar_Sigma_Ga_Sb V_Sstar_S_Sigma_Ga_Sb V_S_Sstar_Sigma_Ga_Sb V_S_P_Sigma_Ga_Sb V_S_P_Sigma_Sb_Ga V_Sstar_P_Sigma_Ga_Sb V_Sstar_P_Sigma_Sb_Ga V_S_D_Sigma_Ga_Sb V_S_D_Sigma_Sb_Ga V_Sstar_D_Sigma_Ga_Sb V_Sstar_D_Sigma_Sb_Ga V_P_P_Sigma_Ga_Sb V_P_P_Pi_Ga_Sb V_P_D_Sigma_Ga_Sb V_P_D_Sigma_Sb_Ga V_P_D_Pi_Ga_Sb V_P_D_Pi_Sb_Ga V_D_D_Sigma_Ga_Sb V_D_D_Pi_Ga_Sb V_D_D_Delta_Ga_Sb GaSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } // end Jancu new_para_GaSb = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Fan Chen"; VBO = 0; E_shift = -3.929036; E_S_Ga = 2.711423 + E_shift + VBO; E_Px_Ga = 8.024886 + E_shift + VBO; E_Py_Ga = 8.024886 + E_shift + VBO; E_Pz_Ga = 8.024886 + E_shift + VBO; E_Sstar_Ga = 22.617795 + E_shift + VBO; E_Dz2_Ga = 15.660662 + E_shift + VBO; E_Dxz_Ga = 15.660662 + E_shift + VBO; E_Dyz_Ga = 15.660662 + E_shift + VBO; E_Dxy_Ga = 15.660662 + E_shift + VBO; E_Dx2~y2_Ga = 15.660662 + E_shift + VBO; SO_P_Ga = 0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_Sb = -4.158938 + E_shift + VBO; E_Px_Sb = 6.225485 + E_shift + VBO; E_Py_Sb = 6.225485 + E_shift + VBO; E_Pz_Sb = 6.225485 + E_shift + VBO; E_Sstar_Sb = 21.367731 + E_shift + VBO; E_Dz2_Sb = 14.512604 + E_shift + VBO; E_Dxz_Sb = 14.512604 + E_shift + VBO; E_Dyz_Sb = 14.512604 + E_shift + VBO; E_Dxy_Sb = 14.512604 + E_shift + VBO; E_Dx2~y2_Sb = 14.512604 + E_shift + VBO; SO_P_Sb = 0.657897 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_Ga_Sb = -1.503454 ; V_Sstar_Sstar_Sigma_Ga_Sb = -3.406688 ; V_S_Sstar_Sigma_Ga_Sb = -1.410828 ; V_S_P_Sigma_Ga_Sb = 2.732145 ; V_Sstar_P_Sigma_Ga_Sb = 3.081668 ; V_S_D_Sigma_Ga_Sb = -1.855902 ; V_Sstar_D_Sigma_Ga_Sb = -0.235518 ; V_P_P_Sigma_Ga_Sb = 3.512882 ; V_P_P_Pi_Ga_Sb = -1.238931 ; V_P_D_Sigma_Ga_Sb = -0.401254 ; V_P_D_Pi_Ga_Sb = 2.225476 ; V_D_D_Sigma_Ga_Sb = -1.086000 ; V_D_D_Pi_Ga_Sb = 1.388813 ; V_D_D_Delta_Ga_Sb = -1.279527 ; V_Sstar_S_Sigma_Sb_Ga = -1.410828 ; V_P_S_Sigma_Sb_Ga = 2.732145 ; V_P_Sstar_Sigma_Sb_Ga = 3.081668 ; V_D_S_Sigma_Sb_Ga = -1.855902 ; V_D_Sstar_Sigma_Sb_Ga = -0.235518 ; V_D_P_Sigma_Sb_Ga = -0.401254 ; V_D_P_Pi_Sb_Ga = 2.225476 ; V_S_S_Sigma_Sb_Ga = -1.503454 ; V_Sstar_Sstar_Sigma_Sb_Ga = -3.406688 ; V_S_Sstar_Sigma_Sb_Ga = -1.139019 ; V_S_P_Sigma_Sb_Ga = 2.288511 ; V_Sstar_P_Sigma_Sb_Ga = 1.379739 ; V_S_D_Sigma_Sb_Ga = -0.664238 ; V_Sstar_D_Sigma_Sb_Ga = -0.073955 ; V_P_P_Sigma_Sb_Ga = 3.512882 ; V_P_P_Pi_Sb_Ga = -1.238931 ; V_P_D_Sigma_Sb_Ga = -0.906488 ; V_P_D_Pi_Sb_Ga = 1.849952 ; V_D_D_Sigma_Sb_Ga = -1.086000 ; V_D_D_Pi_Sb_Ga = 1.388813 ; V_D_D_Delta_Sb_Ga = -1.279527 ; V_Sstar_S_Sigma_Ga_Sb = -1.139019 ; V_P_S_Sigma_Ga_Sb = 2.288511 ; V_P_Sstar_Sigma_Ga_Sb = 1.379739 ; V_D_S_Sigma_Ga_Sb = -0.664238 ; V_D_Sstar_Sigma_Ga_Sb = -0.073955 ; V_D_P_Sigma_Ga_Sb = -0.906488 ; V_D_P_Pi_Ga_Sb = 1.849952 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; param_ref = "Feb 2014"; } group param_mapping { rule[$param$_Al_Sb] = AlSb:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Al_Sb; rule[$param$_Sb_Al] = AlSb:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Sb_Al; VBO = -2.534805; E_S_Ga = 0.164573 + VBO; E_Px_Ga = 7.989856 + VBO; E_Py_Ga = 7.989856 + VBO; E_Pz_Ga = 7.989856 + VBO; E_Sstar_Ga = 33.837771 + VBO; E_Dz2_Ga = 28.788223 + VBO; E_Dxz_Ga = 28.788223 + VBO; E_Dyz_Ga = 28.788223 + VBO; E_Dxy_Ga = 28.788223 + VBO; E_Dx2~y2_Ga = 28.788223 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.19226 ;//0.096132 ; SO_D_Ga = 0; E_S_Sb = -6.197466 + VBO; E_Px_Sb = 4.864129 + VBO; E_Py_Sb = 4.864129 + VBO; E_Pz_Sb = 4.864129 + VBO; E_Sstar_Sb = 21.605648 + VBO; E_Dz2_Sb = 19.126996 + VBO; E_Dxz_Sb = 19.126996 + VBO; E_Dyz_Sb = 19.126996 + VBO; E_Dxy_Sb = 19.126996 + VBO; E_Dx2~y2_Sb = 19.126996 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.270998 ;//0.135499 ; SO_D_Sb = 0; V_S_S_Sigma_Ga_Sb = -1.713986 ; V_Sstar_Sstar_Sigma_Ga_Sb = -1.230701 ; V_S_Sstar_Sigma_Ga_Sb = -0.292127 ; V_S_P_Sigma_Ga_Sb = 2.695292 ; V_Sstar_P_Sigma_Ga_Sb = 0.496335 ; V_S_D_Sigma_Ga_Sb = -2.172808 ; V_Sstar_D_Sigma_Ga_Sb = -0.312621 ; V_P_P_Sigma_Ga_Sb = 3.764469 ; V_P_P_Pi_Ga_Sb = -1.246573 ; V_P_D_Sigma_Ga_Sb = -1.526871 ; V_P_D_Pi_Ga_Sb = 2.537687 ; V_D_D_Sigma_Ga_Sb = -1.766816 ; V_D_D_Pi_Ga_Sb = 3.560767 ; V_D_D_Delta_Ga_Sb = -2.655577 ; V_Sstar_S_Sigma_Sb_Ga = -0.292127 ; V_P_S_Sigma_Sb_Ga = 2.695292 ; V_P_Sstar_Sigma_Sb_Ga = 0.496335 ; V_D_S_Sigma_Sb_Ga = -2.172808 ; V_D_Sstar_Sigma_Sb_Ga = -0.312621 ; V_D_P_Sigma_Sb_Ga = -1.526871 ; V_D_P_Pi_Sb_Ga = 2.537687 ; V_S_S_Sigma_Sb_Ga = -1.713986 ; V_Sstar_Sstar_Sigma_Sb_Ga = -1.230701 ; V_S_Sstar_Sigma_Sb_Ga = -2.021476 ; V_S_P_Sigma_Sb_Ga = 2.638813 ; V_Sstar_P_Sigma_Sb_Ga = 2.833563 ; V_S_D_Sigma_Sb_Ga = -1.343591 ; V_Sstar_D_Sigma_Sb_Ga = -1.497033 ; V_P_P_Sigma_Sb_Ga = 3.764469 ; V_P_P_Pi_Sb_Ga = -1.246573 ; V_P_D_Sigma_Sb_Ga = -0.944325 ; V_P_D_Pi_Sb_Ga = 2.851665 ; V_D_D_Sigma_Sb_Ga = -1.766816 ; V_D_D_Pi_Sb_Ga = 3.560767 ; V_D_D_Delta_Sb_Ga = -2.655577 ; V_Sstar_S_Sigma_Ga_Sb = -2.021476 ; V_P_S_Sigma_Ga_Sb = 2.638813 ; V_P_Sstar_Sigma_Ga_Sb = 2.833563 ; V_D_S_Sigma_Ga_Sb = -1.343591 ; V_D_Sstar_Sigma_Ga_Sb = -1.497033 ; V_D_P_Sigma_Ga_Sb = -0.944325 ; V_D_P_Pi_Ga_Sb = 2.851665 ; pSbsivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_pSbsivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_pSbsivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_pSbsivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_pSbsivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb E_Dxy_Ga E_Dx_Sb SO_P_Ga SO_P_Sb V_S_S_Sigma_Sb_Ga V_Sstar_Sstar_Sigma_Sb_Ga V_Sstar_S_Sigma_Sb_Ga V_S_Sstar_Sigma_Sb_Ga V_S_P_Sigma_Ga_Sb V_S_P_Sigma_Sb_Ga V_Sstar_P_Sigma_Ga_Sb V_Sstar_P_Sigma_Sb_Ga V_S_D_Sigma_Ga_Sb V_S_D_Sigma_Sb_Ga V_Sstar_D_Sigma_Ga_Sb V_Sstar_D_Sigma_Sb_Ga V_P_P_Sigma_Sb_Ga V_P_P_Pi_Sb_Ga V_P_D_Sigma_Ga_Sb V_P_D_Sigma_Sb_Ga V_P_D_Pi_Ga_Sb V_P_D_Pi_Sb_Ga V_D_D_Sigma_Sb_Ga V_D_D_Pi_Sb_Ga V_D_D_Delta_Sb_Ga GaSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } group param_DValencia { param_set_ref = "Direct fitting DFT results Daniel Valencia"; //VBO = GaAs:Bands:BandEdge:Ev + 0.77; //VBO_ref = "Vurgaftman 2001"; VBO = 0.0; E_S_Ga = 3.901556945798860 + VBO; E_Px_Ga = 11.586199153673936 + VBO; E_Py_Ga = 11.586199153673936 + VBO; E_Pz_Ga = 11.586199153673936 + VBO; E_Sstar_Ga = 25.005630762152521 + VBO; E_Dxy_Ga = 16.794086803454594 + VBO; E_Dyz_Ga = 16.794086803454594 + VBO; E_Dz2_Ga = 16.794086803454594 + VBO; E_Dxz_Ga = 16.794086803454594 + VBO; E_Dx2~y2_Ga = 16.794086803454594 + VBO; //SO_S_Ga = 0; //SO_P_Ga = 0.153673729194244;//0.076836864597122; //SO_D_Ga = 0; E_S_Sb = -0.4826413108236 + VBO; E_Px_Sb = 7.124222536474962 + VBO; E_Py_Sb = 7.124222536474962 + VBO; E_Pz_Sb = 7.124222536474962 + VBO; E_Sstar_Sb = 19.509317841857257 + VBO; E_Dxy_Sb = 14.682344247712679 + VBO; E_Dyz_Sb = 14.682344247712679 + VBO; E_Dz2_Sb = 14.682344247712679 + VBO; E_Dxz_Sb = 14.682344247712679 + VBO; E_Dx2~y2_Sb = 14.682344247712679 + VBO; //SO_S_Sb = 0; //SO_P_Sb = 0.604601348230202;//0.302300674115101; //SO_D_Sb = 0; V_S_S_Sigma_Ga_Sb = -2.040865914839719; V_Sstar_Sstar_Sigma_Ga_Sb = -3.508093938957867; V_Sstar_S_Sigma_Ga_Sb=-0.491541238922866; //V_S_Sstar_Sigma_Sb_Ga = -0.491541238922866; V_S_Sstar_Sigma_Ga_Sb = -2.461500188663885; V_S_P_Sigma_Sb_Ga = 3.167829641192870; V_S_P_Sigma_Ga_Sb = 2.315020510200751; V_Sstar_P_Sigma_Sb_Ga = 3.584319757438412; V_Sstar_P_Sigma_Ga_Sb = 3.608213330215725; V_S_D_Sigma_Sb_Ga = -2.837186268537189; V_S_D_Sigma_Ga_Sb = -1.146157128567852; V_Sstar_D_Sigma_Sb_Ga = -0.487697209652177; V_Sstar_D_Sigma_Ga_Sb = -1.221206091004442; V_P_P_Sigma_Ga_Sb = 3.992196163082773; V_P_P_Pi_Ga_Sb = -2.036704912338499; V_P_D_Sigma_Sb_Ga = -0.654451929496246; V_P_D_Sigma_Ga_Sb = -1.528650028949850; V_P_D_Pi_Sb_Ga = 3.633415661100978; V_P_D_Pi_Ga_Sb = 2.375010781525997; V_D_D_Sigma_Ga_Sb = -1.346326919328528; V_D_D_Pi_Ga_Sb = 1.367268553556077; V_D_D_Delta_Ga_Sb = -0.903859037437184; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb E_Dxy_Ga E_Dx_Sb SO_P_Ga SO_P_Sb V_S_S_Sigma_Ga_Sb V_Sstar_Sstar_Sigma_Ga_Sb V_Sstar_S_Sigma_Ga_Sb V_S_Sstar_Sigma_Ga_Sb V_S_P_Sigma_Ga_Sb V_S_P_Sigma_Sb_Ga V_Sstar_P_Sigma_Ga_Sb V_Sstar_P_Sigma_Sb_Ga V_S_D_Sigma_Ga_Sb V_S_D_Sigma_Sb_Ga V_Sstar_D_Sigma_Ga_Sb V_Sstar_D_Sigma_Sb_Ga V_P_P_Sigma_Ga_Sb V_P_P_Pi_Ga_Sb V_P_D_Sigma_Ga_Sb V_P_D_Sigma_Sb_Ga V_P_D_Pi_Ga_Sb V_P_D_Pi_Sb_Ga V_D_D_Sigma_Ga_Sb V_D_D_Pi_Ga_Sb V_D_D_Delta_Ga_Sb GaSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } // end DValenciaparam_set = param_DValencia; group param_Hegde { //VBO = 0.77; //VBO_ref = "Vurgaftman 2001"; VBO = 0.0; VBO_ref = "offset of 0.7706eV is already included in parameter set (w/ VBO=0)"; E_S_Ga = -0.499224 + VBO; E_Px_Ga = 7.147250 + VBO; E_Py_Ga = 7.147250 + VBO; E_Pz_Ga = 7.147250 + VBO; E_Sstar_Ga = 20.849355 + VBO; E_Dxy_Ga = 9.297686 + VBO; E_Dyz_Ga = 9.297686 + VBO; E_Dz2_Ga = 9.297686 + VBO; E_Dxz_Ga = 9.297686 + VBO; E_Dx2~y2_Ga = 9.297686 + VBO; // SO_S_Ga = 0; // SO_P_Ga = 2*0.170873;// needs to be 2/3*Delta // SO_D_Ga = 0; E_S_Sb = -5.98375 + VBO; E_Px_Sb = 4.676303 + VBO; E_Py_Sb = 4.676303 + VBO; E_Pz_Sb = 4.676303 + VBO; E_Sstar_Sb = 15.604254 + VBO; E_Dxy_Sb = 13.690765 + VBO; E_Dyz_Sb = 13.690765 + VBO; E_Dz2_Sb = 13.690765 + VBO; E_Dxz_Sb = 13.690765 + VBO; E_Dx2~y2_Sb = 13.690765 + VBO; // SO_S_Sb = 0; // SO_P_Sb = 2*0.419280;// needs to be 2/3*Delta // SO_D_Sb = 0; V_S_S_Sigma_Ga_Sb = -1.292943; V_Sstar_Sstar_Sigma_Ga_Sb = -5.190687; V_S_Sstar_Sigma_Ga_Sb = -1.056315; V_Sstar_S_Sigma_Ga_Sb = -2.646522; V_S_P_Sigma_Sb_Ga = 3.001255; V_S_P_Sigma_Ga_Sb = 2.517191; V_Sstar_P_Sigma_Sb_Ga = 3.814514; V_Sstar_P_Sigma_Ga_Sb = 2.326126; V_S_D_Sigma_Sb_Ga = -1.604796; V_S_D_Sigma_Ga_Sb = -2.778422; V_Sstar_D_Sigma_Sb_Ga = -1.992665; V_Sstar_D_Sigma_Ga_Sb = -1.075569; V_P_P_Sigma_Ga_Sb = 4.595779; V_P_P_Pi_Ga_Sb = -1.424393; V_P_D_Sigma_Sb_Ga = -1.312547; V_P_D_Sigma_Ga_Sb = -2.244886; V_P_D_Pi_Sb_Ga = 1.653695; V_P_D_Pi_Ga_Sb = 2.411281; V_D_D_Sigma_Ga_Sb = -0.444050; V_D_D_Pi_Ga_Sb = 2.170088; V_D_D_Delta_Ga_Sb = -1.235843; //passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param_ref = "Ganesh Hegde Jan-11 2011 (strain dependence May-12 2011)"; strain_exponent_V_S_Sstar_Sigma_Ga_Sb = 4.394147; strain_exponent_V_Sstar_S_Sigma_Ga_Sb = 4.394147;strain_exponent_V_S_Sstar_Sigma_Sb_Ga = 4.394147; strain_exponent_V_Sstar_S_Sigma_Sb_Ga = 4.394147; strain_exponent_V_Sstar_Sstar_Sigma_Ga_Sb = 4.603014; strain_exponent_V_S_S_Sigma_Ga_Sb = 3.237351; strain_exponent_V_S_P_Sigma_Ga_Sb = 0.629962; strain_exponent_V_S_P_Sigma_Sb_Ga = 0.629962; strain_exponent_V_P_P_Sigma_Ga_Sb = 1.084655; strain_exponent_V_P_P_Pi_Ga_Sb = 0.878652; strain_exponent_V_S_D_Sigma_Sb_Ga = -0.298204; strain_exponent_V_S_D_Sigma_Ga_Sb = -0.298204; strain_exponent_V_Sstar_P_Sigma_Ga_Sb = 3.861552; strain_exponent_V_Sstar_P_Sigma_Sb_Ga = 3.861552; strain_exponent_V_P_D_Sigma_Sb_Ga = 12.420581; strain_exponent_V_P_D_Sigma_Ga_Sb = 12.420581; strain_exponent_V_P_D_Pi_Sb_Ga = 9.225175; strain_exponent_V_P_D_Pi_Ga_Sb = 9.225175; strain_exponent_V_D_D_Sigma_Ga_Sb = 13.475957; strain_exponent_V_D_D_Pi_Ga_Sb = 6.706680; strain_exponent_V_D_D_Delta_Ga_Sb = 11.872135; strain_exponent_V_Sstar_D_Sigma_Sb_Ga = 1.206131; strain_exponent_V_Sstar_D_Sigma_Ga_Sb = 1.206131; Energy_shift = 27.0; strain_constant_C_S_S_Ga_Sb = 2.722992; strain_constant_C_Sstar_Sstar_Ga_Sb = 0.244827; strain_constant_C_S_Sstar_Ga_Sb = 1.324165; strain_constant_C_Sstar_S_Ga_Sb = 2.654271; strain_constant_C_S_P_Sb_Ga = 0.316464; strain_constant_C_S_P_Ga_Sb = 10.941233; strain_constant_C_Sstar_P_Sb_Ga = 0.017918; strain_constant_C_Sstar_P_Ga_Sb = 9.495400; strain_constant_C_S_D_Sb_Ga = 0.000000; strain_constant_C_S_D_Ga_Sb = 4.478408; strain_constant_C_Sstar_D_Sb_Ga = 0.195947; strain_constant_C_Sstar_D_Ga_Sb = 5.720741; strain_constant_C_P_P_Ga_Sb = 0.714685; strain_constant_C_P_D_Sb_Ga = 0.000000; strain_constant_C_P_D_Ga_Sb = 4.362896; strain_constant_C_D_D_Ga_Sb = 6.919954; } // end param_Hegde group param_YaohuaTan_Aug2014 { param_ref = "Yaohua Tan 08/30/2014"; // VBO = -3.868794;//0 eV top VB VBO = -3.898794;//-0.03eV top VB E_S_Ga = 3.141677 +VBO; E_Px_Ga = 8.611205 +VBO; E_Py_Ga = 8.611205 +VBO; E_Pz_Ga = 8.611205 +VBO; E_Sstar_Ga = 21.172197 +VBO; E_Dz2_Ga = 17.667120 +VBO; E_Dxz_Ga = 17.667120 +VBO; E_Dyz_Ga = 17.667120 +VBO; E_Dxy_Ga = 17.667120 +VBO; E_Dx2~y2_Ga = 17.667120 +VBO; SO_P_Ga = 0.126378;//0.063189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_Sb = -4.489270 +VBO; E_Px_Sb = 5.643259 +VBO; E_Py_Sb = 5.643259 +VBO; E_Pz_Sb = 5.643259 +VBO; E_Sstar_Sb = 20.806123 +VBO; E_Dz2_Sb = 14.642785 +VBO; E_Dxz_Sb = 14.642785 +VBO; E_Dyz_Sb = 14.642785 +VBO; E_Dxy_Sb = 14.642785 +VBO; E_Dx2~y2_Sb = 14.642785 +VBO; SO_P_Sb = 0.549456;//0.274728 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_Ga_Sb = -1.425175 ; V_Sstar_Sstar_Sigma_Ga_Sb = -3.172298 ; V_S_Sstar_Sigma_Ga_Sb = -1.395218 ; V_S_P_Sigma_Ga_Sb = 2.666260 ; V_Sstar_P_Sigma_Ga_Sb = 3.449983 ; V_S_D_Sigma_Ga_Sb = -1.824438 ; V_Sstar_D_Sigma_Ga_Sb = -0.211607 ; V_P_P_Sigma_Ga_Sb = 3.391620 ; V_P_P_Pi_Ga_Sb = -1.258380 ; V_P_D_Sigma_Ga_Sb = -0.427233 ; V_P_D_Pi_Ga_Sb = 2.289166 ; V_D_D_Sigma_Ga_Sb = -1.147116 ; V_D_D_Pi_Ga_Sb = 1.785203 ; V_D_D_Delta_Ga_Sb = -1.391031 ; E_P_D_Ga = 0.000000 ; V_Sstar_S_Sigma_Sb_Ga = -1.395218 ; V_P_S_Sigma_Sb_Ga = 2.666260 ; V_P_Sstar_Sigma_Sb_Ga = 3.449983 ; V_D_S_Sigma_Sb_Ga = -1.824438 ; V_D_Sstar_Sigma_Sb_Ga = -0.211607 ; V_D_P_Sigma_Sb_Ga = -0.427233 ; V_D_P_Pi_Sb_Ga = 2.289166 ; V_S_S_Sigma_Sb_Ga = -1.425175 ; V_Sstar_Sstar_Sigma_Sb_Ga = -3.172298 ; V_S_Sstar_Sigma_Sb_Ga = -1.201152 ; V_S_P_Sigma_Sb_Ga = 2.178776 ; V_Sstar_P_Sigma_Sb_Ga = 1.451670 ; V_S_D_Sigma_Sb_Ga = -0.005436 ; V_Sstar_D_Sigma_Sb_Ga = 1.078826 ; V_P_P_Sigma_Sb_Ga = 3.391620 ; V_P_P_Pi_Sb_Ga = -1.258380 ; V_P_D_Sigma_Sb_Ga = -1.327873 ; V_P_D_Pi_Sb_Ga = 1.626117 ; V_D_D_Sigma_Sb_Ga = -1.147116 ; V_D_D_Pi_Sb_Ga = 1.785203 ; V_D_D_Delta_Sb_Ga = -1.391031 ; E_P_D_Sb = 0.000000 ; V_Sstar_S_Sigma_Ga_Sb = -1.201152 ; V_P_S_Sigma_Ga_Sb = 2.178776 ; V_P_Sstar_Sigma_Ga_Sb = 1.451670 ; V_D_S_Sigma_Ga_Sb = -0.005436 ; V_D_Sstar_Sigma_Ga_Sb = 1.078826 ; V_D_P_Sigma_Ga_Sb = -1.327873 ; V_D_P_Pi_Ga_Sb = 1.626117 ; V_S_S_Sigma_H_Ga = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_Sb_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_S_Sigma_Ga_As = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_Ga_As = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_Ga_As = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_Ga_As = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_Ga_As = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_Ga_As = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_Ga_As = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_Ga_As = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_Ga_As = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_Ga_As = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_Ga_As = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_Ga_As = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_Ga_As = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_Ga_As = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_As_Ga = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_As_Ga = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_As_Ga = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_As_Ga = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_As_Ga = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_As_Ga = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_As_Ga = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_As_Ga = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_As_Ga = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_As_Ga = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_As_Ga = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_As_Ga = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_As_Ga = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_As_Ga = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_As_Ga = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_As_Ga = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_As_Ga = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_As_Ga = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_As_Ga = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_As_Ga = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_As_Ga = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_Ga_As = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_Ga_As = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_Ga_As = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_Ga_As = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_Ga_As = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_Ga_As = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_Ga_As = 1.548408;// 1.470699 + 1.626117; V_S_S_Sigma_In_Sb = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_In_Sb = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_In_Sb = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_In_Sb = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_In_Sb = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_In_Sb = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_In_Sb = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_In_Sb = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_In_Sb = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_In_Sb = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_In_Sb = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_In_Sb = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_In_Sb = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_In_Sb = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_Sb_In = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_Sb_In = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_Sb_In = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_Sb_In = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_Sb_In = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_Sb_In = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_Sb_In = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_Sb_In = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_Sb_In = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_Sb_In = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_Sb_In = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_Sb_In = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_Sb_In = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_Sb_In = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_Sb_In = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_Sb_In = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_Sb_In = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_Sb_In = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_Sb_In = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_Sb_In = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_Sb_In = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_In_Sb = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_In_Sb = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_In_Sb = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_In_Sb = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_In_Sb = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_In_Sb = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_In_Sb = 1.548408;// 1.470699 + 1.626117; } } // end sp3d5sstar group sp3d5sstar_SO { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = GaAs:Bands:BandEdge:Ev + 0.77; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = -0.4003 + VBO; E_Px_Ga = 6.3801 + VBO; E_Py_Ga = 6.3801 + VBO; E_Pz_Ga = 6.3801 + VBO; E_Sstar_Ga = 16.6388 + VBO; E_Dxy_Ga = 11.5944 + VBO; E_Dyz_Ga = 11.5944 + VBO; E_Dz2_Ga = 11.5944 + VBO; E_Dxz_Ga = 11.5944 + VBO; E_Dx2~y2_Ga = 11.5944 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.0864; SO_D_Ga = 0; E_S_Sb = -4.9586 + VBO; E_Px_Sb = 4.0735 + VBO; E_Py_Sb = 4.0735 + VBO; E_Pz_Sb = 4.0735 + VBO; E_Sstar_Sb = 16.6388 + VBO; E_Dxy_Sb = 11.5944 + VBO; E_Dyz_Sb = 11.5944 + VBO; E_Dz2_Sb = 11.5944 + VBO; E_Dxz_Sb = 11.5944 + VBO; E_Dx2~y2_Sb = 11.5944 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.9104; SO_D_Sb = 0; V_S_P_Sigma_Ga_Sb = 2.7093; V_S_P_Sigma_Sb_Ga = 2.5624; V_P_D_Sigma_Ga_Sb = -2.2429; V_P_D_Sigma_Sb_Ga = -2.0377; V_Sstar_P_Sigma_Ga_Sb = 2.4596; V_Sstar_P_Sigma_Sb_Ga = 3.0164; V_S_D_Sigma_Ga_Sb = -2.4274; V_S_D_Sigma_Sb_Ga = -2.6143; V_P_D_Pi_Ga_Sb = 1.867; V_P_D_Pi_Sb_Ga = 1.979; V_Sstar_D_Sigma_Ga_Sb = -0.8007; V_Sstar_D_Sigma_Sb_Ga = -0.8557; V_S_S_Sigma_Ga_Sb = -1.3671; V_Sstar_S_Sigma_Ga_Sb = -1.6622; V_S_Sstar_Sigma_Ga_Sb = -1.9813; V_Sstar_Sstar_Sigma_Ga_Sb = -3.2355; V_P_P_Sigma_Ga_Sb = 4.45; V_P_P_Pi_Ga_Sb = -1.6809; V_D_D_Sigma_Ga_Sb = -1.2492; V_D_D_Pi_Ga_Sb = 2.197; V_D_D_Delta_Ga_Sb = -1.7451; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb E_Dxy_Ga E_Dx_Sb SO_P_Ga SO_P_Sb V_S_S_Sigma_Ga_Sb V_Sstar_Sstar_Sigma_Ga_Sb V_Sstar_S_Sigma_Ga_Sb V_S_Sstar_Sigma_Ga_Sb V_S_P_Sigma_Ga_Sb V_S_P_Sigma_Sb_Ga V_Sstar_P_Sigma_Ga_Sb V_Sstar_P_Sigma_Sb_Ga V_S_D_Sigma_Ga_Sb V_S_D_Sigma_Sb_Ga V_Sstar_D_Sigma_Ga_Sb V_Sstar_D_Sigma_Sb_Ga V_P_P_Sigma_Ga_Sb V_P_P_Pi_Ga_Sb V_P_D_Sigma_Ga_Sb V_P_D_Sigma_Sb_Ga V_P_D_Pi_Ga_Sb V_P_D_Pi_Sb_Ga V_D_D_Sigma_Ga_Sb V_D_D_Pi_Ga_Sb V_D_D_Delta_Ga_Sb GaSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } // end Jancu new_para_GaSb_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Fan Chen"; VBO = 0; E_shift = -3.929036; E_S_Ga = 2.711423 + E_shift + VBO; E_Px_Ga = 8.024886 + E_shift + VBO; E_Py_Ga = 8.024886 + E_shift + VBO; E_Pz_Ga = 8.024886 + E_shift + VBO; E_Sstar_Ga = 22.617795 + E_shift + VBO; E_Dz2_Ga = 15.660662 + E_shift + VBO; E_Dxz_Ga = 15.660662 + E_shift + VBO; E_Dyz_Ga = 15.660662 + E_shift + VBO; E_Dxy_Ga = 15.660662 + E_shift + VBO; E_Dx2~y2_Ga = 15.660662 + E_shift + VBO; SO_P_Ga = 0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_Sb = -4.158938 + E_shift + VBO; E_Px_Sb = 6.225485 + E_shift + VBO; E_Py_Sb = 6.225485 + E_shift + VBO; E_Pz_Sb = 6.225485 + E_shift + VBO; E_Sstar_Sb = 21.367731 + E_shift + VBO; E_Dz2_Sb = 14.512604 + E_shift + VBO; E_Dxz_Sb = 14.512604 + E_shift + VBO; E_Dyz_Sb = 14.512604 + E_shift + VBO; E_Dxy_Sb = 14.512604 + E_shift + VBO; E_Dx2~y2_Sb = 14.512604 + E_shift + VBO; SO_P_Sb = 0.657897 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_Ga_Sb = -1.503454 ; V_Sstar_Sstar_Sigma_Ga_Sb = -3.406688 ; V_S_Sstar_Sigma_Ga_Sb = -1.410828 ; V_S_P_Sigma_Ga_Sb = 2.732145 ; V_Sstar_P_Sigma_Ga_Sb = 3.081668 ; V_S_D_Sigma_Ga_Sb = -1.855902 ; V_Sstar_D_Sigma_Ga_Sb = -0.235518 ; V_P_P_Sigma_Ga_Sb = 3.512882 ; V_P_P_Pi_Ga_Sb = -1.238931 ; V_P_D_Sigma_Ga_Sb = -0.401254 ; V_P_D_Pi_Ga_Sb = 2.225476 ; V_D_D_Sigma_Ga_Sb = -1.086000 ; V_D_D_Pi_Ga_Sb = 1.388813 ; V_D_D_Delta_Ga_Sb = -1.279527 ; V_Sstar_S_Sigma_Sb_Ga = -1.410828 ; V_P_S_Sigma_Sb_Ga = 2.732145 ; V_P_Sstar_Sigma_Sb_Ga = 3.081668 ; V_D_S_Sigma_Sb_Ga = -1.855902 ; V_D_Sstar_Sigma_Sb_Ga = -0.235518 ; V_D_P_Sigma_Sb_Ga = -0.401254 ; V_D_P_Pi_Sb_Ga = 2.225476 ; V_S_S_Sigma_Sb_Ga = -1.503454 ; V_Sstar_Sstar_Sigma_Sb_Ga = -3.406688 ; V_S_Sstar_Sigma_Sb_Ga = -1.139019 ; V_S_P_Sigma_Sb_Ga = 2.288511 ; V_Sstar_P_Sigma_Sb_Ga = 1.379739 ; V_S_D_Sigma_Sb_Ga = -0.664238 ; V_Sstar_D_Sigma_Sb_Ga = -0.073955 ; V_P_P_Sigma_Sb_Ga = 3.512882 ; V_P_P_Pi_Sb_Ga = -1.238931 ; V_P_D_Sigma_Sb_Ga = -0.906488 ; V_P_D_Pi_Sb_Ga = 1.849952 ; V_D_D_Sigma_Sb_Ga = -1.086000 ; V_D_D_Pi_Sb_Ga = 1.388813 ; V_D_D_Delta_Sb_Ga = -1.279527 ; V_Sstar_S_Sigma_Ga_Sb = -1.139019 ; V_P_S_Sigma_Ga_Sb = 2.288511 ; V_P_Sstar_Sigma_Ga_Sb = 1.379739 ; V_D_S_Sigma_Ga_Sb = -0.664238 ; V_D_Sstar_Sigma_Ga_Sb = -0.073955 ; V_D_P_Sigma_Ga_Sb = -0.906488 ; V_D_P_Pi_Ga_Sb = 1.849952 ; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; param_ref = "Feb 2014"; } group param_DValencia { param_set_ref = "Direct fitting DFT results Daniel Valencia"; //VBO = GaAs:Bands:BandEdge:Ev + 0.77; //VBO_ref = "Vurgaftman 2001"; VBO = 0.0; E_S_Ga = 3.901556945798860 + VBO; E_Px_Ga = 11.586199153673936 + VBO; E_Py_Ga = 11.586199153673936 + VBO; E_Pz_Ga = 11.586199153673936 + VBO; E_Sstar_Ga = 25.005630762152521 + VBO; E_Dxy_Ga = 16.794086803454594 + VBO; E_Dyz_Ga = 16.794086803454594 + VBO; E_Dz2_Ga = 16.794086803454594 + VBO; E_Dxz_Ga = 16.794086803454594 + VBO; E_Dx2~y2_Ga = 16.794086803454594 + VBO; SO_S_Ga = 0; SO_P_Ga = 0.153673729194244;//0.076836864597122; SO_D_Ga = 0; E_S_Sb = -0.4826413108236 + VBO; E_Px_Sb = 7.124222536474962 + VBO; E_Py_Sb = 7.124222536474962 + VBO; E_Pz_Sb = 7.124222536474962 + VBO; E_Sstar_Sb = 19.509317841857257 + VBO; E_Dxy_Sb = 14.682344247712679 + VBO; E_Dyz_Sb = 14.682344247712679 + VBO; E_Dz2_Sb = 14.682344247712679 + VBO; E_Dxz_Sb = 14.682344247712679 + VBO; E_Dx2~y2_Sb = 14.682344247712679 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.604601348230202;//0.302300674115101; SO_D_Sb = 0; V_S_S_Sigma_Ga_Sb = -2.040865914839719; V_Sstar_Sstar_Sigma_Ga_Sb = -3.508093938957867; V_Sstar_S_Sigma_Ga_Sb=-0.491541238922866; //V_S_Sstar_Sigma_Sb_Ga = -0.491541238922866; V_S_Sstar_Sigma_Ga_Sb = -2.461500188663885; V_S_P_Sigma_Sb_Ga = 3.167829641192870; V_S_P_Sigma_Ga_Sb = 2.315020510200751; V_Sstar_P_Sigma_Sb_Ga = 3.584319757438412; V_Sstar_P_Sigma_Ga_Sb = 3.608213330215725; V_S_D_Sigma_Sb_Ga = -2.837186268537189; V_S_D_Sigma_Ga_Sb = -1.146157128567852; V_Sstar_D_Sigma_Sb_Ga = -0.487697209652177; V_Sstar_D_Sigma_Ga_Sb = -1.221206091004442; V_P_P_Sigma_Ga_Sb = 3.992196163082773; V_P_P_Pi_Ga_Sb = -2.036704912338499; V_P_D_Sigma_Sb_Ga = -0.654451929496246; V_P_D_Sigma_Ga_Sb = -1.528650028949850; V_P_D_Pi_Sb_Ga = 3.633415661100978; V_P_D_Pi_Ga_Sb = 2.375010781525997; V_D_D_Sigma_Ga_Sb = -1.346326919328528; V_D_D_Pi_Ga_Sb = 1.367268553556077; V_D_D_Delta_Ga_Sb = -0.903859037437184; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param = "[ E_S_Ga E_Px_Ga E_S_Sb E_Px_Sb E_Sstar_Ga E_Sstar_Sb E_Dxy_Ga E_Dx_Sb SO_P_Ga SO_P_Sb V_S_S_Sigma_Ga_Sb V_Sstar_Sstar_Sigma_Ga_Sb V_Sstar_S_Sigma_Ga_Sb V_S_Sstar_Sigma_Ga_Sb V_S_P_Sigma_Ga_Sb V_S_P_Sigma_Sb_Ga V_Sstar_P_Sigma_Ga_Sb V_Sstar_P_Sigma_Sb_Ga V_S_D_Sigma_Ga_Sb V_S_D_Sigma_Sb_Ga V_Sstar_D_Sigma_Ga_Sb V_Sstar_D_Sigma_Sb_Ga V_P_P_Sigma_Ga_Sb V_P_P_Pi_Ga_Sb V_P_D_Sigma_Ga_Sb V_P_D_Sigma_Sb_Ga V_P_D_Pi_Ga_Sb V_P_D_Pi_Sb_Ga V_D_D_Sigma_Ga_Sb V_D_D_Pi_Ga_Sb V_D_D_Delta_Ga_Sb GaSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } // end DValencia group param_Hegde { //VBO = 0.77; //VBO_ref = "Vurgaftman 2001"; VBO = 0.0; VBO_ref = "offset of 0.7706eV is already included in parameter set (w/ VBO=0)"; E_S_Ga = -0.499224 + VBO; E_Px_Ga = 7.147250 + VBO; E_Py_Ga = 7.147250 + VBO; E_Pz_Ga = 7.147250 + VBO; E_Sstar_Ga = 20.849355 + VBO; E_Dxy_Ga = 9.297686 + VBO; E_Dyz_Ga = 9.297686 + VBO; E_Dz2_Ga = 9.297686 + VBO; E_Dxz_Ga = 9.297686 + VBO; E_Dx2~y2_Ga = 9.297686 + VBO; SO_S_Ga = 0; SO_P_Ga = 2*0.170873;// needs to be 2/3*Delta SO_D_Ga = 0; E_S_Sb = -5.98375 + VBO; E_Px_Sb = 4.676303 + VBO; E_Py_Sb = 4.676303 + VBO; E_Pz_Sb = 4.676303 + VBO; E_Sstar_Sb = 15.604254 + VBO; E_Dxy_Sb = 13.690765 + VBO; E_Dyz_Sb = 13.690765 + VBO; E_Dz2_Sb = 13.690765 + VBO; E_Dxz_Sb = 13.690765 + VBO; E_Dx2~y2_Sb = 13.690765 + VBO; SO_S_Sb = 0; SO_P_Sb = 2*0.419280;// needs to be 2/3*Delta SO_D_Sb = 0; V_S_S_Sigma_Ga_Sb = -1.292943; V_S_S_Sigma_Sb_Ga = -1.292943; V_Sstar_Sstar_Sigma_Ga_Sb = -5.190687; V_Sstar_Sstar_Sigma_Sb_Ga = V_Sstar_Sstar_Sigma_Ga_Sb; V_S_Sstar_Sigma_Ga_Sb = -1.056315; V_S_Sstar_Sigma_Sb_Ga = V_Sstar_S_Sigma_Ga_Sb; V_Sstar_S_Sigma_Ga_Sb = -2.646522; V_Sstar_S_Sigma_Sb_Ga = V_S_Sstar_Sigma_Ga_Sb; V_S_P_Sigma_Sb_Ga = 3.001255; V_S_P_Sigma_Ga_Sb = 2.517191; V_Sstar_P_Sigma_Sb_Ga = 3.814514; V_Sstar_P_Sigma_Ga_Sb = 2.326126; V_S_D_Sigma_Sb_Ga = -1.604796; V_S_D_Sigma_Ga_Sb = -2.778422; V_Sstar_D_Sigma_Sb_Ga = -1.992665; V_Sstar_D_Sigma_Ga_Sb = -1.075569; V_P_P_Sigma_Ga_Sb = 4.595779; V_P_P_Sigma_Sb_Ga = V_P_P_Sigma_Ga_Sb; V_P_P_Pi_Ga_Sb = -1.424393; V_P_P_Pi_Sb_Ga = -1.424393; V_P_D_Sigma_Sb_Ga = -1.312547; V_P_D_Sigma_Ga_Sb = -2.244886; V_P_D_Pi_Sb_Ga = 1.653695; V_P_D_Pi_Ga_Sb = 2.411281; V_D_D_Sigma_Ga_Sb = -0.444050; V_D_D_Sigma_Sb_Ga = V_D_D_Sigma_Ga_Sb; V_D_D_Pi_Ga_Sb = 2.170088; V_D_D_Pi_Sb_Ga = V_D_D_Pi_Ga_Sb; V_D_D_Delta_Ga_Sb = -1.235843; V_D_D_Delta_Sb_Ga = V_D_D_Delta_Ga_Sb; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param_ref = "Ganesh Hegde Jan-11 2011 (strain dependence May-12 2011)"; strain_exponent_V_S_Sstar_Sigma_Ga_Sb = 4.394147; strain_exponent_V_Sstar_S_Sigma_Ga_Sb = 4.394147; strain_exponent_V_S_Sstar_Sigma_Sb_Ga = 4.394147; strain_exponent_V_Sstar_S_Sigma_Sb_Ga = 4.394147; strain_exponent_V_Sstar_Sstar_Sigma_Ga_Sb = 4.603014; strain_exponent_V_Sstar_Sstar_Sigma_Sb_Ga = strain_exponent_V_Sstar_Sstar_Sigma_Ga_Sb; strain_exponent_V_S_S_Sigma_Ga_Sb = 3.237351; strain_exponent_V_S_S_Sigma_Sb_Ga = 3.237351; strain_exponent_V_S_P_Sigma_Ga_Sb = 0.629962; strain_exponent_V_S_P_Sigma_Sb_Ga = 0.629962; strain_exponent_V_P_P_Sigma_Ga_Sb = 1.084655; strain_exponent_V_P_P_Sigma_Sb_Ga = strain_exponent_V_P_P_Sigma_Ga_Sb; strain_exponent_V_P_P_Pi_Ga_Sb = 0.878652; strain_exponent_V_P_P_Pi_Sb_Ga = strain_exponent_V_P_P_Pi_Ga_Sb; strain_exponent_V_S_D_Sigma_Sb_Ga = -0.298204; strain_exponent_V_S_D_Sigma_Ga_Sb = -0.298204; strain_exponent_V_Sstar_P_Sigma_Ga_Sb = 3.861552; strain_exponent_V_Sstar_P_Sigma_Sb_Ga = 3.861552; strain_exponent_V_P_D_Sigma_Sb_Ga = 12.420581; strain_exponent_V_P_D_Sigma_Ga_Sb = 12.420581; strain_exponent_V_P_D_Pi_Sb_Ga = 9.225175; strain_exponent_V_P_D_Pi_Ga_Sb = 9.225175; strain_exponent_V_D_D_Sigma_Ga_Sb = 13.475957; strain_exponent_V_D_D_Sigma_Sb_Ga = strain_exponent_V_D_D_Sigma_Ga_Sb; strain_exponent_V_D_D_Pi_Ga_Sb = 6.706680; strain_exponent_V_D_D_Pi_Sb_Ga = strain_exponent_V_D_D_Pi_Ga_Sb; strain_exponent_V_D_D_Delta_Ga_Sb = 11.872135; strain_exponent_V_D_D_Delta_Sb_Ga = strain_exponent_V_D_D_Delta_Ga_Sb; strain_exponent_V_Sstar_D_Sigma_Sb_Ga = 1.206131; strain_exponent_V_Sstar_D_Sigma_Ga_Sb = 1.206131; Energy_shift = 27.0; strain_constant_C_S_S_Ga_Sb = 2.722992; strain_constant_C_S_S_Sb_Ga = strain_constant_C_S_S_Ga_Sb; strain_constant_C_Sstar_Sstar_Ga_Sb = 0.244827; strain_constant_C_Sstar_Sstar_Sb_Ga = strain_constant_C_Sstar_Sstar_Ga_Sb; strain_constant_C_S_Sstar_Ga_Sb = 1.324165; strain_constant_C_Sstar_S_Ga_Sb = 2.654271; strain_constant_C_S_Sstar_Sb_Ga = strain_constant_C_Sstar_S_Ga_Sb; strain_constant_C_Sstar_S_Sb_Ga = strain_constant_C_S_Sstar_Ga_Sb; strain_constant_C_S_P_Sb_Ga = 0.316464; strain_constant_C_S_P_Ga_Sb = 10.941233; strain_constant_C_Sstar_P_Sb_Ga = 0.017918; strain_constant_C_Sstar_P_Ga_Sb = 9.495400; strain_constant_C_S_D_Sb_Ga = 0.000000; strain_constant_C_S_D_Ga_Sb = 4.478408; strain_constant_C_Sstar_D_Sb_Ga = 0.195947; strain_constant_C_Sstar_D_Ga_Sb = 5.720741; strain_constant_C_P_P_Ga_Sb = 0.714685; strain_constant_C_P_P_Sb_Ga = strain_constant_C_P_P_Ga_Sb; strain_constant_C_P_D_Sb_Ga = 0.000000; strain_constant_C_P_D_Ga_Sb = 4.362896; strain_constant_C_D_D_Ga_Sb = 6.919954; strain_constant_C_D_D_Sb_Ga = strain_constant_C_D_D_Ga_Sb; } // end param_Hegde group param_YaohuaTan_Aug2014 { param_ref = "Yaohua Tan 08/30/2014"; // VBO = -3.868794;//0 eV top VB VBO = -3.898794;// -0.03eV top VB E_S_Ga = 3.141677 +VBO; E_Px_Ga = 8.611205 +VBO; E_Py_Ga = 8.611205 +VBO; E_Pz_Ga = 8.611205 +VBO; E_Sstar_Ga = 21.172197 +VBO; E_Dz2_Ga = 17.667120 +VBO; E_Dxz_Ga = 17.667120 +VBO; E_Dyz_Ga = 17.667120 +VBO; E_Dxy_Ga = 17.667120 +VBO; E_Dx2~y2_Ga = 17.667120 +VBO; SO_P_Ga = 0.126378;//0.063189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_Sb = -4.489270 +VBO; E_Px_Sb = 5.643259 +VBO; E_Py_Sb = 5.643259 +VBO; E_Pz_Sb = 5.643259 +VBO; E_Sstar_Sb = 20.806123 +VBO; E_Dz2_Sb = 14.642785 +VBO; E_Dxz_Sb = 14.642785 +VBO; E_Dyz_Sb = 14.642785 +VBO; E_Dxy_Sb = 14.642785 +VBO; E_Dx2~y2_Sb = 14.642785 +VBO; SO_P_Sb = 0.549456;//0.274728 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_Ga_Sb = -1.425175 ; V_Sstar_Sstar_Sigma_Ga_Sb = -3.172298 ; V_S_Sstar_Sigma_Ga_Sb = -1.395218 ; V_S_P_Sigma_Ga_Sb = 2.666260 ; V_Sstar_P_Sigma_Ga_Sb = 3.449983 ; V_S_D_Sigma_Ga_Sb = -1.824438 ; V_Sstar_D_Sigma_Ga_Sb = -0.211607 ; V_P_P_Sigma_Ga_Sb = 3.391620 ; V_P_P_Pi_Ga_Sb = -1.258380 ; V_P_D_Sigma_Ga_Sb = -0.427233 ; V_P_D_Pi_Ga_Sb = 2.289166 ; V_D_D_Sigma_Ga_Sb = -1.147116 ; V_D_D_Pi_Ga_Sb = 1.785203 ; V_D_D_Delta_Ga_Sb = -1.391031 ; E_P_D_Ga = 0.000000 ; V_Sstar_S_Sigma_Sb_Ga = -1.395218 ; V_P_S_Sigma_Sb_Ga = 2.666260 ; V_P_Sstar_Sigma_Sb_Ga = 3.449983 ; V_D_S_Sigma_Sb_Ga = -1.824438 ; V_D_Sstar_Sigma_Sb_Ga = -0.211607 ; V_D_P_Sigma_Sb_Ga = -0.427233 ; V_D_P_Pi_Sb_Ga = 2.289166 ; V_S_S_Sigma_Sb_Ga = -1.425175 ; V_Sstar_Sstar_Sigma_Sb_Ga = -3.172298 ; V_S_Sstar_Sigma_Sb_Ga = -1.201152 ; V_S_P_Sigma_Sb_Ga = 2.178776 ; V_Sstar_P_Sigma_Sb_Ga = 1.451670 ; V_S_D_Sigma_Sb_Ga = -0.005436 ; V_Sstar_D_Sigma_Sb_Ga = 1.078826 ; V_P_P_Sigma_Sb_Ga = 3.391620 ; V_P_P_Pi_Sb_Ga = -1.258380 ; V_P_D_Sigma_Sb_Ga = -1.327873 ; V_P_D_Pi_Sb_Ga = 1.626117 ; V_D_D_Sigma_Sb_Ga = -1.147116 ; V_D_D_Pi_Sb_Ga = 1.785203 ; V_D_D_Delta_Sb_Ga = -1.391031 ; E_P_D_Sb = 0.000000 ; V_Sstar_S_Sigma_Ga_Sb = -1.201152 ; V_P_S_Sigma_Ga_Sb = 2.178776 ; V_P_Sstar_Sigma_Ga_Sb = 1.451670 ; V_D_S_Sigma_Ga_Sb = -0.005436 ; V_D_Sstar_Sigma_Ga_Sb = 1.078826 ; V_D_P_Sigma_Ga_Sb = -1.327873 ; V_D_P_Pi_Ga_Sb = 1.626117 ; V_S_S_Sigma_H_Ga = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_Sb_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Ga = -0; V_S_S_Sigma_Ga_As = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_Ga_As = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_Ga_As = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_Ga_As = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_Ga_As = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_Ga_As = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_Ga_As = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_Ga_As = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_Ga_As = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_Ga_As = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_Ga_As = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_Ga_As = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_Ga_As = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_Ga_As = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_As_Ga = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_As_Ga = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_As_Ga = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_As_Ga = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_As_Ga = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_As_Ga = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_As_Ga = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_As_Ga = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_As_Ga = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_As_Ga = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_As_Ga = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_As_Ga = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_As_Ga = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_As_Ga = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_As_Ga = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_As_Ga = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_As_Ga = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_As_Ga = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_As_Ga = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_As_Ga = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_As_Ga = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_Ga_As = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_Ga_As = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_Ga_As = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_Ga_As = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_Ga_As = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_Ga_As = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_Ga_As = 1.548408;// 1.470699 + 1.626117; V_S_S_Sigma_In_Sb = -1.431041 ;// -1.436908 -1.425175 ; V_Sstar_Sstar_Sigma_In_Sb = -3.118483;// -3.064668 - 3.172298 ; V_S_Sstar_Sigma_In_Sb = -1.4286095;// -1.462001 - 1.395218 ; V_S_P_Sigma_In_Sb = 2.5379585;// 2.409657 + 2.666260; V_Sstar_P_Sigma_In_Sb = 3.3788015;// 3.307620 + 3.449983 ; V_S_D_Sigma_In_Sb = -1.5484895;// -1.272541 - 1.824438 ; V_Sstar_D_Sigma_In_Sb = -0.210341;// -0.209075 - 0.211607; V_P_P_Sigma_In_Sb = 3.4446425;// 3.497665 + 3.391620 ; V_P_P_Pi_In_Sb = -1.1749775;// -1.091575 - 1.258380 ; V_P_D_Sigma_In_Sb = -0.300902;// -0.174571 - 0.427233 ; V_P_D_Pi_In_Sb = 2.340891;// 2.392616 + 2.289166 ; V_D_D_Sigma_In_Sb = -1.432667;// -1.718218 -1.147116; V_D_D_Pi_In_Sb = 1.896941;// 2.008679 + 1.785203 ; V_D_D_Delta_In_Sb = -1.437341;// -1.483651 - 1.391031 ; V_Sstar_S_Sigma_Sb_In = -1.4286095;// -1.462001 - 1.395218; V_P_S_Sigma_Sb_In = 2.5379585;// 2.409657 + 2.666260; V_P_Sstar_Sigma_Sb_In = 3.3788015;// 3.307620 + 3.449983 ; V_D_S_Sigma_Sb_In = -1.5484895;// -1.272541 - 1.824438; V_D_Sstar_Sigma_Sb_In = -0.210341;// -0.209075 - 0.211607 ; V_D_P_Sigma_Sb_In = -0.300902;// -0.174571 -0.427233; V_D_P_Pi_Sb_In = 2.340891;// 2.392616 + 2.289166 ; V_S_S_Sigma_Sb_In = -1.4310415;// -1.436908 - 1.425175 ; V_Sstar_Sstar_Sigma_Sb_In = -3.118483;// -3.064668 -3.172298; V_S_Sstar_Sigma_Sb_In = -1.0240045;// -0.846857 -1.201152; V_S_P_Sigma_Sb_In = 2.0928745;// 2.006973 + 2.178776 ; V_Sstar_P_Sigma_Sb_In = 1.1870645;// 0.922459 + 1.451670; V_S_D_Sigma_Sb_In = 0.596171;// 1.197778 + -0.005436; V_Sstar_D_Sigma_Sb_In = 1.6025775;// 2.126329 + 1.078826; V_P_P_Sigma_Sb_In = 3.4446425;// 3.497665 + 3.391620; V_P_P_Pi_Sb_In = -1.1749775;// -1.091575 -1.258380; V_P_D_Sigma_Sb_In = -1.402751;// -1.477629 -1.327873; V_P_D_Pi_Sb_In = 1.548408;// 1.470699 + 1.626117; V_D_D_Sigma_Sb_In = -1.432667;// -1.718218 -1.147116 ; V_D_D_Pi_Sb_In = 1.896941;// 2.008679 + 1.785203; V_D_D_Delta_Sb_In = -1.437341;// -1.483651 -1.391031; V_Sstar_S_Sigma_In_Sb = -1.0240045;// -0.846857 -1.201152; V_P_S_Sigma_In_Sb = 2.0928745;// 2.006973 + 2.178776; V_P_Sstar_Sigma_In_Sb = 1.1870645;// 0.922459 + 1.451670; V_D_S_Sigma_In_Sb = 0.596171;// 1.197778 + -0.005436 ; V_D_Sstar_Sigma_In_Sb = 1.6025775;// 2.126329 + 1.078826; V_D_P_Sigma_In_Sb = -1.402751;// -1.477629 -1.327873; V_D_P_Pi_In_Sb = 1.548408;// 1.470699 + 1.626117; } } // end sp3d5sstar_SO group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = 13.3; luttinger_gamma2 = 4.4; luttinger_gamma3 = 6.0; Pcv = 22.88; Ev = -0.51;//.77; Eg = 0.725; SO_Coupling = 0.76; Ch_eff_mass = 0.042; ac = -7.17; av = 1.16; b = -1.7; d = -5.062; } } // TB } // Bands group Impurities { group Si { Ei = GaSb:Bands:BandEdge:Ec_L - 0.15; } group Se { Ei = GaSb:Bands:BandEdge:Ec_L - 0.147; Ei_ref = "SBD p. 85"; } } } group AlSb { unit_cell = 0.302915; type = "III_V"; group Lattice { variables = "Phys:Tkel"; a_lattice = 0.61355; a_lattice_ref = "FCW"; epsilon_dc = 12.04; epsilon_dc_ref = "at 300K SBD, p. 85"; epsilon_inf = 10.24; epsilon_inf_ref = "at 300K SBD, p. 85"; mass_dens = 4.26; mass_dens_ref = "at 293.15K SBD, p. 82"; w_pop = 0.04216; w_pop_ref = "SBD, p. 83"; c11 = 0.887; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.434; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.408; c44_ref = "van de Walle PRB 39, 1871 (1989)"; bdp = -1.4; ddp = -4.3; strain_alpha = 35.35; strain_beta = 6.77; strain_ref = "Martin, PRB 1 (1970)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; crystal_structure = "zincblende"; cation = "Al"; anion = "Sb"; } group Transport { variables = ""; emobility1 = 200; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 200; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 200; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 450; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 375; hmobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility3 = 175; hmobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // defaults Ev = GaAs:Bands:BandEdge:Ev + 0.390; Eg = Eg_X; Ec = Ev + Eg; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0); mstar_v_dos = (ml_hh^1.5+ml_lh^1.5)^(2.0/3.0); // heavy-hole ml_hh = 0.94; mt_hh = 0.94; a_def_hh = 1.38; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; // light-hole ml_lh = 0.14; mt_lh = 0.14; mstar_2d_dos_lh = mt_lh; // split-off - Vurgaftman 2001 Delta0 = 0.676; ml_so = 0.22; mt_so = ml_so; a_def_so = 0; a_def_so_ref = "van de Walle PRB 39, 1871 (1989)"; // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 2.386 - 0.42E-3*Phys:Tkel^2 / (Phys:Tkel+140); Ec_Gamma = Ev + Eg_Gamma; ml_Gamma = 0.14; mt_Gamma = ml_Gamma; a_def_Gamma = -6.97;// unknown a_def_Gamma_ref = "FCW"; // CB at L-point - Vurgaftman 2001 Eg_L = 2.329 - 0.58E-3*Phys:Tkel^2 / (Phys:Tkel+140); Ec_L = Ev + Eg_L; ml_L = 1.64; mt_L = 0.23; // CB at X-point Eg_X = 1.696 - 0.39E-3*Phys:Tkel^2 / (Phys:Tkel+140); Ec_X = Ev + Eg_X; ml_X = 1.357; mt_X = 0.123; a_def_X = 3.05; a_def_X_ref = "van de Walle PRB 39, 1871 (1989)"; } group TB { group s { group cubic { V_S_S_Sigma_AlSb_AlSb = -Phys:hbar*Phys:hbar / (2*AlSb:Lattice:a_lattice*AlSb:Lattice:a_lattice*AlSb:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_AlSb = -6.0*V_S_S_Sigma_AlSb_AlSb + AlSb:Bands:BandEdge:Ec; V_S_S_Sigma_AlSb_Si = 0.5*(V_S_S_Sigma_AlSb_AlSb + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_AlSb_Ge = 0.5*(V_S_S_Sigma_AlSb_AlSb + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_AlSb_SiO2 = 0.5*(V_S_S_Sigma_AlSb_AlSb + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_AlSb_GaAs = 0.5*(V_S_S_Sigma_AlSb_AlSb + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_AlSb_InAs = 0.5*(V_S_S_Sigma_AlSb_AlSb + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_AlSb = 0.5*(V_S_S_Sigma_AlSb_AlSb + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_AlSb_GaP = 0.5*(V_S_S_Sigma_AlSb_AlSb + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_AlSb_InP = 0.5*(V_S_S_Sigma_AlSb_AlSb + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_AlSb = 0.5*(V_S_S_Sigma_AlSb_AlSb + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_AlSb_GaSb = 0.5*(V_S_S_Sigma_AlSb_AlSb + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_InSb = 0.5*(V_S_S_Sigma_AlSb_AlSb + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_AlSb = 0.5*(V_S_S_Sigma_AlSb_AlSb + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_AlSb_In53GaAs = 0.5*(V_S_S_Sigma_AlSb_AlSb + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_AlSb_In52AlAs = 0.5*(V_S_S_Sigma_AlSb_AlSb + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_AlSb_H = -10; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = AlSb:Bands:BandEdge:Eg; param2 = AlSb:Bands:BandEdge:ml_Gamma; param3 = AlSb:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlSb:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_AlSb = 2.7340 + AlSb:Bands:BandEdge:Ev; E_Sstar_AlSb = -0.3130 + AlSb:Bands:BandEdge:Ev; V_S_S_Sigma_AlSb_AlSb = -0.1863; V_Sstar_Sstar_Sigma_AlSb_AlSb = 0.0522; V_S_Sstar_Sigma_AlSb_AlSb = 0; V_Sstar_S_Sigma_AlSb_AlSb = 0; V_S_S_Sigma_GaSb_AlSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlSb_GaSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_Sstar_Sstar_Sigma_GaSb_AlSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_Sstar_Sstar_Sigma_AlSb_GaSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_S_Sstar_Sigma_GaSb_AlSb = 0; V_S_Sstar_Sigma_AlSb_GaSb = 0; V_Sstar_S_Sigma_GaSb_AlSb = 0; V_Sstar_S_Sigma_AlSb_GaSb = 0; V_S_S_Sigma_InSb_AlSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlSb_InSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_Sstar_Sstar_Sigma_InSb_AlSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb); V_Sstar_Sstar_Sigma_AlSb_InSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb); V_S_Sstar_Sigma_InSb_AlSb = 0; V_S_Sstar_Sigma_AlSb_InSb = 0; V_Sstar_S_Sigma_InSb_AlSb = 0; V_Sstar_S_Sigma_AlSb_InSb = 0; } param_set = param1; } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -5.363339 0.738801 -2.013499 2.774401 6.518801 5.912401 -5.664800 1.719900 3.664800 6.000000 6.213700 5.500000 4.799400 0.972990 0.024000]; param_ref = "Boykin"; Ev_offset = AlSb:Bands:BandEdge:Ev; nbands = 10; par_BandEdge = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { VBO = 0.39; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Sb = -4.5572 + VBO; E_Px_Sb = 0.01635 + VBO; E_Py_Sb = 0.01635 + VBO; E_Pz_Sb = 0.01635 + VBO; E_Sstar_Sb = 9.84286 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.469153; E_S_Al = -4.118 + VBO; E_Px_Al = 4.87411 + VBO; E_Py_Al = 4.87411 + VBO; E_Pz_Al = 4.87411 + VBO; E_Sstar_Al = 7.43245 + VBO; SO_S_Al = 0; SO_P_Al = 0.0204133; V_S_S = -6.63365; V_X_X = 1.10706; V_X_Y = 4.8996; V_S_P_Sb_Al = 4.58724; V_S_P_Al_Sb = 8.53398; V_Sstar_P_Sb_Al = 7.38446; V_Sstar_P_Al_Sb = 6.29608; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; param = "[ E_S_Al E_Px_Al E_S_Sb E_Px_Sb E_Sstar_Al E_Sstar_Sb V_S_S V_X_X V_X_Y V_S_P_Al_Sb V_S_P_Sb_Al V_Sstar_P_Al_Sb V_Sstar_P_Sb_Al 3*SO_P_Al 3*SO_P_Sb ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_Al_Sb = V_S_S / 4; V_S_P_Sigma_Al_Sb = 3^0.5/4 * V_S_P_Al_Sb; V_S_P_Sigma_Sb_Al = 3^0.5/4 * V_S_P_Sb_Al; V_Sstar_S_Sigma_Al_Sb = 0; V_S_Sstar_Sigma_Al_Sb = 0; V_Sstar_Sstar_Sigma_Al_Sb = 0; V_Sstar_P_Sigma_Al_Sb = 3^0.5/4 * V_Sstar_P_Al_Sb; V_Sstar_P_Sigma_Sb_Al = 3^0.5/4 * V_Sstar_P_Sb_Al; V_P_P_Sigma_Al_Sb = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Al_Sb = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_S_Sigma_Al_Sb; V_S_P_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_P_Sigma_Al_Sb; V_S_P_Sigma_Sb_In52Al = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_P_Sigma_Sb_Al; V_Sstar_S_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_S_Sigma_Al_Sb; V_P_P_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_P_P_Sigma_Al_Sb; V_P_P_Pi_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_P_P_Pi_Al_Sb; V_Sstar_P_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Al_Sb; V_S_Sstar_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_Sstar_Sigma_Al_Sb; V_Sstar_P_Sigma_Sb_In52Al = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Sb_Al; V_Sstar_Sstar_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_Al_Sb; } param = AlSb:Bands:TB:Bands_10_so:param; Ev_offset = AlSb:Bands:BandEdge:Ev; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -8.206256 0.211534 -2.541886 3.159424 7.569474 7.167914 -7.177800 2.058570 5.042640 5.774080 8.377800 4.930000 4.308500 0.324330 0.008000 -0.010000 0.000000 0.000000 0.350000 0.050840 0.020000 0.063880 0.432320 -0.277100 1.009160 -1.079600 -0.016020 0.000000 0.000000 0.370000 0.027960 0.420000 0.068230 0.365710 -0.126640 0.448800 -1.459200]; param_ref = "Boykin AlSb2NN.nemo"; Ev_offset = 0.11; Ev_offset_ref = "NRL Workshop"; nbands = 10; par_BandEdge = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = AlSb:Bands:TB:sp3sstar_2N:param; Ev_offset = AlSb:Bands:TB:sp3sstar_2N:Ev_offset; nbands = 10; par_BandEdge = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(AlSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); } group sp3d5sstar { param_set = param_Hegde; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = GaAs:Bands:BandEdge:Ev + 0.39; VBO_ref = "Vurgaftman 2001"; //VBO = 0.0; //VBO_ref = "offset of 0.3924eV is already included in parameter set (w/ VBO=0)"; // no! E_S_Al = 0.9521 + VBO; E_Px_Al = 6.3386 + VBO; E_Py_Al = 6.3386 + VBO; E_Pz_Al = 6.3386 + VBO; E_Sstar_Al = 16.4173 + VBO; E_Dxy_Al = 11.4691 + VBO; E_Dyz_Al = 11.4691 + VBO; E_Dz2_Al = 11.4691 + VBO; E_Dxz_Al = 11.4691 + VBO; E_Dx2~y2_Al = 11.4691 + VBO; E_S_Sb = -4.9565 + VBO; E_Px_Sb = 4.0739 + VBO; E_Py_Sb = 4.0739 + VBO; E_Pz_Sb = 4.0739 + VBO; E_Sstar_Sb = 16.4173 + VBO; E_Dxy_Sb = 11.4691 + VBO; E_Dyz_Sb = 11.4691 + VBO; E_Dz2_Sb = 11.4691 + VBO; E_Dxz_Sb = 11.4691 + VBO; E_Dx2~y2_Sb = 11.4691 + VBO; V_S_P_Sigma_Al_Sb = 2.9334; V_S_P_Sigma_Sb_Al = 2.5918; V_P_D_Sigma_Al_Sb = -1.9726; V_P_D_Sigma_Sb_Al = -1.9819; V_Sstar_P_Sigma_Al_Sb = 1.8889; V_Sstar_P_Sigma_Sb_Al = 2.4649; V_S_D_Sigma_Al_Sb = -2.0008; V_S_D_Sigma_Sb_Al = -2.792; V_P_D_Pi_Al_Sb = 1.8364; V_P_D_Pi_Sb_Al = 2.1292; V_Sstar_D_Sigma_Al_Sb = -0.7878; V_Sstar_D_Sigma_Sb_Al = -0.7307; V_S_S_Sigma_Al_Sb = -1.6179; V_Sstar_S_Sigma_Al_Sb = -1.2097; V_S_Sstar_Sigma_Al_Sb = -1.6983; V_Sstar_Sstar_Sigma_Al_Sb = -3.3145; V_P_P_Sigma_Al_Sb = 4.1042; V_P_P_Pi_Al_Sb = -1.5273; V_D_D_Sigma_Al_Sb = -1.1395; V_D_D_Pi_Al_Sb = 2.1206; V_D_D_Delta_Al_Sb = -1.726; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; param = "[ E_S_Al E_Px_Al E_S_Sb E_Px_Sb E_Sstar_Al E_Sstar_Sb E_Dxy_Al E_Dx_Sb SO_P_Al SO_P_Sb V_S_S_Sigma_Al_Sb V_Sstar_Sstar_Sigma_Al_Sb V_Sstar_S_Sigma_Al_Sb V_S_Sstar_Sigma_Al_Sb V_S_P_Sigma_Al_Sb V_S_P_Sigma_Sb_Al V_Sstar_P_Sigma_Al_Sb V_Sstar_P_Sigma_Sb_Al V_S_D_Sigma_Al_Sb V_S_D_Sigma_Sb_Al V_Sstar_D_Sigma_Al_Sb V_Sstar_D_Sigma_Sb_Al V_P_P_Sigma_Al_Sb V_P_P_Pi_Al_Sb V_P_D_Sigma_Al_Sb V_P_D_Sigma_Sb_Al V_P_D_Pi_Al_Sb V_P_D_Pi_Sb_Al V_D_D_Sigma_Al_Sb V_D_D_Pi_Al_Sb V_D_D_Delta_Al_Sb AlSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_AlSb = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Harshad Sahasrabudhe"; VBO = 0; E_shift = -4.680079; E_S_Al = 5.500866 + E_shift + VBO; E_Px_Al = 9.240782 + E_shift + VBO; E_Py_Al = 9.240782 + E_shift + VBO; E_Pz_Al = 9.240782 + E_shift + VBO; E_Sstar_Al = 22.854556 + E_shift + VBO; E_Dz2_Al = 16.626293 + E_shift + VBO; E_Dxz_Al = 16.626293 + E_shift + VBO; E_Dyz_Al = 16.626293 + E_shift + VBO; E_Dxy_Al = 16.626293 + E_shift + VBO; E_Dx2~y2_Al = 16.626293 + E_shift + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_Sb = -3.071476 + E_shift + VBO; E_Px_Sb = 6.509262 + E_shift + VBO; E_Py_Sb = 6.509262 + E_shift + VBO; E_Pz_Sb = 6.509262 + E_shift + VBO; E_Sstar_Sb = 21.527018 + E_shift + VBO; E_Dz2_Sb = 15.676511 + E_shift + VBO; E_Dxz_Sb = 15.676511 + E_shift + VBO; E_Dyz_Sb = 15.676511 + E_shift + VBO; E_Dxy_Sb = 15.676511 + E_shift + VBO; E_Dx2~y2_Sb = 15.676511 + E_shift + VBO; SO_P_Sb = 0.657897 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_Al_Sb = -1.516347 ; V_Sstar_Sstar_Sigma_Al_Sb = -3.070358 ; V_S_Sstar_Sigma_Al_Sb = -1.310087 ; V_S_P_Sigma_Al_Sb = 2.542014 ; V_Sstar_P_Sigma_Al_Sb = 3.155443 ; V_S_D_Sigma_Al_Sb = -1.868875 ; V_Sstar_D_Sigma_Al_Sb = -0.132025 ; V_P_P_Sigma_Al_Sb = 3.257826 ; V_P_P_Pi_Al_Sb = -1.175094 ; V_P_D_Sigma_Al_Sb = -0.336163 ; V_P_D_Pi_Al_Sb = 2.045229 ; V_D_D_Sigma_Al_Sb = -1.272839 ; V_D_D_Pi_Al_Sb = 1.890748 ; V_D_D_Delta_Al_Sb = -1.436708 ; V_Sstar_S_Sigma_Sb_Al = -1.310087 ; V_P_S_Sigma_Sb_Al = 2.542014 ; V_P_Sstar_Sigma_Sb_Al = 3.155443 ; V_D_S_Sigma_Sb_Al = -1.868875 ; V_D_Sstar_Sigma_Sb_Al = -0.132025 ; V_D_P_Sigma_Sb_Al = -0.336163 ; V_D_P_Pi_Sb_Al = 2.045229 ; V_S_S_Sigma_Sb_Al = -1.516347 ; V_Sstar_Sstar_Sigma_Sb_Al = -3.070358 ; V_S_Sstar_Sigma_Sb_Al = -1.058485 ; V_S_P_Sigma_Sb_Al = 2.264456 ; V_Sstar_P_Sigma_Sb_Al = 1.374368 ; V_S_D_Sigma_Sb_Al = -0.921746 ; V_Sstar_D_Sigma_Sb_Al = -0.123991 ; V_P_P_Sigma_Sb_Al = 3.257826 ; V_P_P_Pi_Sb_Al = -1.175094 ; V_P_D_Sigma_Sb_Al = -1.276596 ; V_P_D_Pi_Sb_Al = 1.546220 ; V_D_D_Sigma_Sb_Al = -1.272839 ; V_D_D_Pi_Sb_Al = 1.890748 ; V_D_D_Delta_Sb_Al = -1.436708 ; V_Sstar_S_Sigma_Al_Sb = -1.058485 ; V_P_S_Sigma_Al_Sb = 2.264456 ; V_P_Sstar_Sigma_Al_Sb = 1.374368 ; V_D_S_Sigma_Al_Sb = -0.921746 ; V_D_Sstar_Sigma_Al_Sb = -0.123991 ; V_D_P_Sigma_Al_Sb = -1.276596 ; V_D_P_Pi_Al_Sb = 1.546220 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Al = -0; param_ref = "Feb 2014"; } group param_mapping { //VBO = GaAs:Bands:BandEdge:Ev + 0.39; E_Dz2_Sb = 15.4298934621 V_P_D_Sigma_Al_Sb = -0.4204107748 E_Pz_Sb = 6.4337112389 E_Dxy_Al = 17.8223261413 E_Sstar_Sb = 21.7 V_Sstar_D_Sigma_Al_Sb = -0.1195103477 V_P_D_Pi_Al_Sb = 2.0516906458 V_S_S_Sigma_Al_Sb = -1.4721769434 V_D_P_Pi_Sb_Al = 2.0516906458 V_P_P_Sigma_Sb_Al = 3.2026598827 E_Dx2~y2_Sb = 15.4298934621 E_Py_Al = 9.4642113812 V_Sstar_P_Sigma_Al_Sb = 3.4189800476 SO_S_Al = 0 E_Dx2~y2_Al = 17.8223261413 V_Sstar_Sstar_Sigma_Sb_Al = -2.9795244514 E_Dxz_Al = 17.8223261413 E_Px_Al = 9.4642113812 E_Py_Sb = 6.4337112389 V_S_P_Sigma_Sb_Al = 2.1577610427 V_P_P_Sigma_Al_Sb = 3.2026598827 E_S_Al = 6.015517281 V_D_D_Sigma_Al_Sb = -1.4877799181 E_Dz2_Al = 17.8223261413 V_P_D_Sigma_Sb_Al = -1.3683364484 V_S_S_Sigma_Sb_Al = -1.4721769434 V_D_D_Sigma_Sb_Al = -1.4877799181 E_S_Sb = -3.3329066844 V_D_D_Delta_Sb_Al = -1.3226195104 V_D_P_Sigma_Sb_Al = -0.4204107748 V_S_D_Sigma_Al_Sb = -1.906758537 V_S_D_Sigma_Sb_Al = -0.7168759893 V_P_P_Pi_Sb_Al = -1.1429631414 V_Sstar_Sstar_Sigma_Al_Sb = -2.9795244514 V_D_Sstar_Sigma_Al_Sb = -0.3895101603 E_Dyz_Al = 17.8223261413 V_P_Sstar_Sigma_Sb_Al = 3.4189800476 V_Sstar_D_Sigma_Sb_Al = -0.3895101603 V_D_D_Pi_Al_Sb = 2.033960881 V_D_P_Sigma_Al_Sb = -1.3683364484 V_Sstar_S_Sigma_Sb_Al = -1.3346371862 V_P_S_Sigma_Al_Sb = 2.1577610427 SO_D_Al = 0 V_D_S_Sigma_Sb_Al = -1.906758537 SO_P_Al = 0.0 V_S_Sstar_Sigma_Sb_Al = -1.064614057 E_Dxz_Sb = 15.4298934621 V_D_Sstar_Sigma_Sb_Al = -0.1195103477 V_P_D_Pi_Sb_Al = 1.4931366222 V_Sstar_S_Sigma_Al_Sb = -1.064614057 V_Sstar_P_Sigma_Sb_Al = 1.4271010234 SO_P_Sb = 0.0 SO_D_Sb = 0 V_D_P_Pi_Al_Sb = 1.4931366222 E_Px_Sb = 6.4337112389 V_P_Sstar_Sigma_Al_Sb = 1.4271010234 V_S_P_Sigma_Al_Sb = 2.5372507338 V_S_Sstar_Sigma_Al_Sb = -1.3346371862 V_P_P_Pi_Al_Sb = -1.1429631414 E_Pz_Al = 9.4642113812 V_P_S_Sigma_Sb_Al = 2.5372507338 E_Sstar_Al = 21.8532197656 E_Dxy_Sb = 15.4298934621 V_D_S_Sigma_Al_Sb = -0.7168759893 V_D_D_Pi_Sb_Al = 2.033960881 SO_S_Sb = 0 V_D_D_Delta_Al_Sb = -1.3226195104 E_Dyz_Sb = 15.4298934621 passivation_potential = 100; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Al = -0; param = "[ E_S_Al E_Px_Al E_S_Sb E_Px_Sb E_Sstar_Al E_Sstar_Sb E_Dxy_Al E_Dx_Sb SO_P_Al SO_P_Sb V_S_S_Sigma_Sb_Al V_Sstar_Sstar_Sigma_Sb_Al V_Sstar_S_Sigma_Sb_Al V_S_Sstar_Sigma_Sb_Al V_S_P_Sigma_Al_Sb V_S_P_Sigma_Sb_Al V_Sstar_P_Sigma_Al_Sb V_Sstar_P_Sigma_Sb_Al V_S_D_Sigma_Al_Sb V_S_D_Sigma_Sb_Al V_Sstar_D_Sigma_Al_Sb V_Sstar_D_Sigma_Sb_Al V_P_P_Sigma_Sb_Al V_P_P_Pi_Sb_Al V_P_D_Sigma_Al_Sb V_P_D_Sigma_Sb_Al V_P_D_Pi_Al_Sb V_P_D_Pi_Sb_Al V_D_D_Sigma_Sb_Al V_D_D_Pi_Sb_Al V_D_D_Delta_Sb_Al AlSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Feb 2014"; } group param_Hegde { //VBO = 0.39; //VBO_ref = "Vurgaftman 2001"; VBO = 0.0; VBO_ref = "offset of 0.2243 eV against GaAs is already included in the parameter set (with VBO=0)"; E_S_Al = -0.216292 + VBO; E_Px_Al = 7.154106 + VBO; E_Py_Al = 7.154106 + VBO; E_Pz_Al = 7.154106 + VBO; E_Sstar_Al = 26.493386 + VBO; E_Dxy_Al = 16.266821 + VBO; E_Dyz_Al = 16.266821 + VBO; E_Dz2_Al = 16.266821 + VBO; E_Dxz_Al = 16.266821 + VBO; E_Dx2~y2_Al = 16.266821 + VBO; E_S_Sb = -5.658844 + VBO; E_Px_Sb = 4.300974 + VBO; E_Py_Sb = 4.300974 + VBO; E_Pz_Sb = 4.300974 + VBO; E_Sstar_Sb = 17.744433 + VBO; E_Dxy_Sb = 14.404982 + VBO; E_Dyz_Sb = 14.404982 + VBO; E_Dz2_Sb = 14.404982 + VBO; E_Dxz_Sb = 14.404982 + VBO; E_Dx2~y2_Sb = 14.404982 + VBO; V_S_S_Sigma_Al_Sb = -1.521580; V_Sstar_Sstar_Sigma_Al_Sb = -3.341100; V_S_Sstar_Sigma_Al_Sb = -0.930802; V_Sstar_S_Sigma_Al_Sb = -2.466679; V_S_P_Sigma_Sb_Al = 4.274783; V_S_P_Sigma_Al_Sb = 2.516077; V_Sstar_P_Sigma_Sb_Al = 5.224664; V_Sstar_P_Sigma_Al_Sb = 4.358210; V_S_D_Sigma_Sb_Al = -2.046221; V_S_D_Sigma_Al_Sb = -1.786352; V_Sstar_D_Sigma_Sb_Al = -4.987336; V_Sstar_D_Sigma_Al_Sb = -0.638592; V_P_P_Sigma_Al_Sb = 5.203955; V_P_P_Pi_Al_Sb = -1.169862; V_P_D_Sigma_Sb_Al = -0.003036; V_P_D_Sigma_Al_Sb = -1.748767; V_P_D_Pi_Sb_Al = 1.224727; V_P_D_Pi_Al_Sb = 2.828781; V_D_D_Sigma_Al_Sb = -0.771994; V_D_D_Pi_Al_Sb = 4.111911; V_D_D_Delta_Al_Sb = -1.835040; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0;// -10 V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0;// -10 V_S_Sstar_Sigma_H_Sb = -0;// -10 V_S_Sstar_Sigma_H_Al = -0;// -10 V_Sstar_S_Sigma_Sb_H = -0;// -10 V_Sstar_S_Sigma_Al_H = -0;// -10 param_ref = "Ganesh Hegde (strain from Yaohua Tan) Jan-11 2011"; strain_exponent_V_Sstar_S_Sigma_Al_Sb = 2.999728; strain_exponent_V_S_Sstar_Sigma_Al_Sb = 2.999728; strain_exponent_V_Sstar_Sstar_Sigma_Al_Sb = 1.020050; strain_exponent_V_S_S_Sigma_Al_Sb = 3; strain_exponent_V_S_P_Sigma_Al_Sb = 1; strain_exponent_V_S_P_Sigma_Sb_Al = 1; strain_exponent_V_P_P_Sigma_Al_Sb = 3; strain_exponent_V_P_P_Pi_Al_Sb = 1; strain_exponent_V_S_D_Sigma_Sb_Al = 1.008809; strain_exponent_V_S_D_Sigma_Al_Sb = 1.008809; strain_exponent_V_Sstar_P_Sigma_Al_Sb = 1; strain_exponent_V_Sstar_P_Sigma_Sb_Al = 1; strain_exponent_V_P_D_Sigma_Sb_Al = 1.981394; strain_exponent_V_P_D_Sigma_Al_Sb = 1.981394; strain_exponent_V_P_D_Pi_Sb_Al = 2.986173; strain_exponent_V_P_D_Pi_Al_Sb = 2.986173; strain_exponent_V_D_D_Sigma_Al_Sb = 1.960774; strain_exponent_V_D_D_Pi_Al_Sb = 1; strain_exponent_V_D_D_Delta_Al_Sb = 1.450539; strain_exponent_V_Sstar_D_Sigma_Sb_Al = 1; strain_exponent_V_Sstar_D_Sigma_Al_Sb = 1; Energy_shift = 27.0; strain_constant_C_S_S_Al_Sb = 3.142049; strain_constant_C_Sstar_Sstar_Al_Sb = 0; strain_constant_C_S_Sstar_Al_Sb = 5; strain_constant_C_Sstar_S_Al_Sb = 0; strain_constant_C_S_P_Sb_Al = 5; strain_constant_C_S_P_Al_Sb = 0; strain_constant_C_Sstar_P_Sb_Al = 3.942730; strain_constant_C_Sstar_P_Al_Sb = 0; strain_constant_C_S_D_Sb_Al = 4.275662; strain_constant_C_S_D_Al_Sb = 5; strain_constant_C_Sstar_D_Sb_Al = 3.090824; strain_constant_C_Sstar_D_Al_Sb = 0; strain_constant_C_P_P_Al_Sb = 2.786437; strain_constant_C_P_D_Sb_Al = 0; strain_constant_C_P_D_Al_Sb = 0; strain_constant_C_D_D_Al_Sb = 0.783770; } // Hegde } // end sp3d5sstar group sp3d5sstar_SO { param_set = param_Jancu; param_set_ref = "determines which parameter set is taken by default"; group param_Jancu { VBO = GaAs:Bands:BandEdge:Ev + 0.39; VBO_ref = "Vurgaftman 2001"; //VBO = 0.0; //VBO_ref = "offset of 0.3924eV is already included in parameter set (w/ VBO=0)"; // no! E_S_Al = 0.9521 + VBO; E_Px_Al = 6.3386 + VBO; E_Py_Al = 6.3386 + VBO; E_Pz_Al = 6.3386 + VBO; E_Sstar_Al = 16.4173 + VBO; E_Dxy_Al = 11.4691 + VBO; E_Dyz_Al = 11.4691 + VBO; E_Dz2_Al = 11.4691 + VBO; E_Dxz_Al = 11.4691 + VBO; E_Dx2~y2_Al = 11.4691 + VBO; SO_S_Al = 0; SO_P_Al = 0.0158; SO_D_Al = 0; E_S_Sb = -4.9565 + VBO; E_Px_Sb = 4.0739 + VBO; E_Py_Sb = 4.0739 + VBO; E_Pz_Sb = 4.0739 + VBO; E_Sstar_Sb = 16.4173 + VBO; E_Dxy_Sb = 11.4691 + VBO; E_Dyz_Sb = 11.4691 + VBO; E_Dz2_Sb = 11.4691 + VBO; E_Dxz_Sb = 11.4691 + VBO; E_Dx2~y2_Sb = 11.4691 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.7824; SO_D_Sb = 0; V_S_P_Sigma_Al_Sb = 2.9334; V_S_P_Sigma_Sb_Al = 2.5918; V_P_D_Sigma_Al_Sb = -1.9726; V_P_D_Sigma_Sb_Al = -1.9819; V_Sstar_P_Sigma_Al_Sb = 1.8889; V_Sstar_P_Sigma_Sb_Al = 2.4649; V_S_D_Sigma_Al_Sb = -2.0008; V_S_D_Sigma_Sb_Al = -2.792; V_P_D_Pi_Al_Sb = 1.8364; V_P_D_Pi_Sb_Al = 2.1292; V_Sstar_D_Sigma_Al_Sb = -0.7878; V_Sstar_D_Sigma_Sb_Al = -0.7307; V_S_S_Sigma_Al_Sb = -1.6179; V_Sstar_S_Sigma_Al_Sb = -1.2097; V_S_Sstar_Sigma_Al_Sb = -1.6983; V_Sstar_Sstar_Sigma_Al_Sb = -3.3145; V_P_P_Sigma_Al_Sb = 4.1042; V_P_P_Pi_Al_Sb = -1.5273; V_D_D_Sigma_Al_Sb = -1.1395; V_D_D_Pi_Al_Sb = 2.1206; V_D_D_Delta_Al_Sb = -1.726; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; param = "[ E_S_Al E_Px_Al E_S_Sb E_Px_Sb E_Sstar_Al E_Sstar_Sb E_Dxy_Al E_Dx_Sb SO_P_Al SO_P_Sb V_S_S_Sigma_Al_Sb V_Sstar_Sstar_Sigma_Al_Sb V_Sstar_S_Sigma_Al_Sb V_S_Sstar_Sigma_Al_Sb V_S_P_Sigma_Al_Sb V_S_P_Sigma_Sb_Al V_Sstar_P_Sigma_Al_Sb V_Sstar_P_Sigma_Sb_Al V_S_D_Sigma_Al_Sb V_S_D_Sigma_Sb_Al V_Sstar_D_Sigma_Al_Sb V_Sstar_D_Sigma_Sb_Al V_P_P_Sigma_Al_Sb V_P_P_Pi_Al_Sb V_P_D_Sigma_Al_Sb V_P_D_Sigma_Sb_Al V_P_D_Pi_Al_Sb V_P_D_Pi_Sb_Al V_D_D_Sigma_Al_Sb V_D_D_Pi_Al_Sb V_D_D_Delta_Al_Sb AlSbJancu:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } new_para_AlSb_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Harshad Sahasrabudhe"; VBO = 0; E_shift = -4.680079; E_S_Al = 5.500866 + E_shift + VBO; E_Px_Al = 9.240782 + E_shift + VBO; E_Py_Al = 9.240782 + E_shift + VBO; E_Pz_Al = 9.240782 + E_shift + VBO; E_Sstar_Al = 22.854556 + E_shift + VBO; E_Dz2_Al = 16.626293 + E_shift + VBO; E_Dxz_Al = 16.626293 + E_shift + VBO; E_Dyz_Al = 16.626293 + E_shift + VBO; E_Dxy_Al = 16.626293 + E_shift + VBO; E_Dx2~y2_Al = 16.626293 + E_shift + VBO; SO_P_Al = 0.000000 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_Sb = -3.071476 + E_shift + VBO; E_Px_Sb = 6.509262 + E_shift + VBO; E_Py_Sb = 6.509262 + E_shift + VBO; E_Pz_Sb = 6.509262 + E_shift + VBO; E_Sstar_Sb = 21.527018 + E_shift + VBO; E_Dz2_Sb = 15.676511 + E_shift + VBO; E_Dxz_Sb = 15.676511 + E_shift + VBO; E_Dyz_Sb = 15.676511 + E_shift + VBO; E_Dxy_Sb = 15.676511 + E_shift + VBO; E_Dx2~y2_Sb = 15.676511 + E_shift + VBO; SO_P_Sb = 0.657897 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_Al_Sb = -1.516347 ; V_Sstar_Sstar_Sigma_Al_Sb = -3.070358 ; V_S_Sstar_Sigma_Al_Sb = -1.310087 ; V_S_P_Sigma_Al_Sb = 2.542014 ; V_Sstar_P_Sigma_Al_Sb = 3.155443 ; V_S_D_Sigma_Al_Sb = -1.868875 ; V_Sstar_D_Sigma_Al_Sb = -0.132025 ; V_P_P_Sigma_Al_Sb = 3.257826 ; V_P_P_Pi_Al_Sb = -1.175094 ; V_P_D_Sigma_Al_Sb = -0.336163 ; V_P_D_Pi_Al_Sb = 2.045229 ; V_D_D_Sigma_Al_Sb = -1.272839 ; V_D_D_Pi_Al_Sb = 1.890748 ; V_D_D_Delta_Al_Sb = -1.436708 ; V_Sstar_S_Sigma_Sb_Al = -1.310087 ; V_P_S_Sigma_Sb_Al = 2.542014 ; V_P_Sstar_Sigma_Sb_Al = 3.155443 ; V_D_S_Sigma_Sb_Al = -1.868875 ; V_D_Sstar_Sigma_Sb_Al = -0.132025 ; V_D_P_Sigma_Sb_Al = -0.336163 ; V_D_P_Pi_Sb_Al = 2.045229 ; V_S_S_Sigma_Sb_Al = -1.516347 ; V_Sstar_Sstar_Sigma_Sb_Al = -3.070358 ; V_S_Sstar_Sigma_Sb_Al = -1.058485 ; V_S_P_Sigma_Sb_Al = 2.264456 ; V_Sstar_P_Sigma_Sb_Al = 1.374368 ; V_S_D_Sigma_Sb_Al = -0.921746 ; V_Sstar_D_Sigma_Sb_Al = -0.123991 ; V_P_P_Sigma_Sb_Al = 3.257826 ; V_P_P_Pi_Sb_Al = -1.175094 ; V_P_D_Sigma_Sb_Al = -1.276596 ; V_P_D_Pi_Sb_Al = 1.546220 ; V_D_D_Sigma_Sb_Al = -1.272839 ; V_D_D_Pi_Sb_Al = 1.890748 ; V_D_D_Delta_Sb_Al = -1.436708 ; V_Sstar_S_Sigma_Al_Sb = -1.058485 ; V_P_S_Sigma_Al_Sb = 2.264456 ; V_P_Sstar_Sigma_Al_Sb = 1.374368 ; V_D_S_Sigma_Al_Sb = -0.921746 ; V_D_Sstar_Sigma_Al_Sb = -0.123991 ; V_D_P_Sigma_Al_Sb = -1.276596 ; V_D_P_Pi_Al_Sb = 1.546220 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Al = -0; param_ref = "Feb 2014"; } group param_Hegde { //VBO = 0.39; //VBO_ref = "Vurgaftman 2001"; VBO = 0.0; VBO_ref = "offset of 0.2243 eV against GaAs is already included in the parameter set (with VBO=0)"; E_S_Al = -0.216292 + VBO; E_Px_Al = 7.154106 + VBO; E_Py_Al = 7.154106 + VBO; E_Pz_Al = 7.154106 + VBO; E_Sstar_Al = 26.493386 + VBO; E_Dxy_Al = 16.266821 + VBO; E_Dyz_Al = 16.266821 + VBO; E_Dz2_Al = 16.266821 + VBO; E_Dxz_Al = 16.266821 + VBO; E_Dx2~y2_Al = 16.266821 + VBO; SO_S_Al = 0; SO_P_Al = 2*0.011131;// needs to be 2/3*Delta SO_D_Al = 0; E_S_Sb = -5.658844 + VBO; E_Px_Sb = 4.300974 + VBO; E_Py_Sb = 4.300974 + VBO; E_Pz_Sb = 4.300974 + VBO; E_Sstar_Sb = 17.744433 + VBO; E_Dxy_Sb = 14.404982 + VBO; E_Dyz_Sb = 14.404982 + VBO; E_Dz2_Sb = 14.404982 + VBO; E_Dxz_Sb = 14.404982 + VBO; E_Dx2~y2_Sb = 14.404982 + VBO; SO_S_Sb = 0; SO_P_Sb = 2*0.473037;// needs to be 2/3*Delta SO_D_Sb = 0; V_S_S_Sigma_Al_Sb = -1.521580; V_Sstar_Sstar_Sigma_Al_Sb = -3.341100; V_S_Sstar_Sigma_Al_Sb = -0.930802; V_Sstar_S_Sigma_Al_Sb = -2.466679; V_S_P_Sigma_Sb_Al = 4.274783; V_S_P_Sigma_Al_Sb = 2.516077; V_Sstar_P_Sigma_Sb_Al = 5.224664; V_Sstar_P_Sigma_Al_Sb = 4.358210; V_S_D_Sigma_Sb_Al = -2.046221; V_S_D_Sigma_Al_Sb = -1.786352; V_Sstar_D_Sigma_Sb_Al = -4.987336; V_Sstar_D_Sigma_Al_Sb = -0.638592; V_P_P_Sigma_Al_Sb = 5.203955; V_P_P_Pi_Al_Sb = -1.169862; V_P_D_Sigma_Sb_Al = -0.003036; V_P_D_Sigma_Al_Sb = -1.748767; V_P_D_Pi_Sb_Al = 1.224727; V_P_D_Pi_Al_Sb = 2.828781; V_D_D_Sigma_Al_Sb = -0.771994; V_D_D_Pi_Al_Sb = 4.111911; V_D_D_Delta_Al_Sb = -1.835040; //passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0;// -10 V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0;// -10 V_S_Sstar_Sigma_H_Sb = -0;// -10 V_S_Sstar_Sigma_H_Al = -0;// -10 V_Sstar_S_Sigma_Sb_H = -0;// -10 V_Sstar_S_Sigma_Al_H = -0;// -10 param = "[ E_S_Al E_Px_Al E_S_Sb E_Px_Sb E_Sstar_Al E_Sstar_Sb E_Dxy_Al E_Dx_Sb SO_P_Al SO_P_Sb V_S_S_Sigma_Al_Sb V_Sstar_Sstar_Sigma_Al_Sb V_Sstar_S_Sigma_Al_Sb V_S_Sstar_Sigma_Al_Sb V_S_P_Sigma_Al_Sb V_S_P_Sigma_Sb_Al V_Sstar_P_Sigma_Al_Sb V_Sstar_P_Sigma_Sb_Al V_S_D_Sigma_Al_Sb V_S_D_Sigma_Sb_Al V_Sstar_D_Sigma_Al_Sb V_Sstar_D_Sigma_Sb_Al V_P_P_Sigma_Al_Sb V_P_P_Pi_Al_Sb V_P_D_Sigma_Al_Sb V_P_D_Sigma_Sb_Al V_P_D_Pi_Al_Sb V_P_D_Pi_Sb_Al V_D_D_Sigma_Al_Sb V_D_D_Pi_Al_Sb V_D_D_Delta_Al_Sb AlSbHegde:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Ganesh Hegde (strain from Yaohua Tan) Jan-11 2011"; strain_exponent_V_Sstar_S_Sigma_Al_Sb = 2.999728; strain_exponent_V_S_Sstar_Sigma_Al_Sb = 2.999728; strain_exponent_V_Sstar_Sstar_Sigma_Al_Sb = 1.020050; strain_exponent_V_S_S_Sigma_Al_Sb = 3; strain_exponent_V_S_P_Sigma_Al_Sb = 1; strain_exponent_V_S_P_Sigma_Sb_Al = 1; strain_exponent_V_P_P_Sigma_Al_Sb = 3; strain_exponent_V_P_P_Pi_Al_Sb = 1; strain_exponent_V_S_D_Sigma_Sb_Al = 1.008809; strain_exponent_V_S_D_Sigma_Al_Sb = 1.008809; strain_exponent_V_Sstar_P_Sigma_Al_Sb = 1; strain_exponent_V_Sstar_P_Sigma_Sb_Al = 1; strain_exponent_V_P_D_Sigma_Sb_Al = 1.981394; strain_exponent_V_P_D_Sigma_Al_Sb = 1.981394; strain_exponent_V_P_D_Pi_Sb_Al = 2.986173; strain_exponent_V_P_D_Pi_Al_Sb = 2.986173; strain_exponent_V_D_D_Sigma_Al_Sb = 1.960774; strain_exponent_V_D_D_Pi_Al_Sb = 1; strain_exponent_V_D_D_Delta_Al_Sb = 1.450539; strain_exponent_V_Sstar_D_Sigma_Sb_Al = 1; strain_exponent_V_Sstar_D_Sigma_Al_Sb = 1; Energy_shift = 27.0; strain_constant_C_S_S_Al_Sb = 3.142049; strain_constant_C_Sstar_Sstar_Al_Sb = 0; strain_constant_C_S_Sstar_Al_Sb = 5; strain_constant_C_Sstar_S_Al_Sb = 0; strain_constant_C_S_P_Sb_Al = 5; strain_constant_C_S_P_Al_Sb = 0; strain_constant_C_Sstar_P_Sb_Al = 3.942730; strain_constant_C_Sstar_P_Al_Sb = 0; strain_constant_C_S_D_Sb_Al = 4.275662; strain_constant_C_S_D_Al_Sb = 5; strain_constant_C_Sstar_D_Sb_Al = 3.090824; strain_constant_C_Sstar_D_Al_Sb = 0; strain_constant_C_P_P_Al_Sb = 2.786437; strain_constant_C_P_D_Sb_Al = 0; strain_constant_C_P_D_Al_Sb = 0; strain_constant_C_D_D_Al_Sb = 0.783770; } // Hegde } // end sp3d5sstar_SO group Bands_kp8 { crystal_def = "zb"; luttinger_gamma1 = 4.15; luttinger_gamma2 = 1.19; luttinger_gamma3 = 1.97; Pcv = 18.70; Ev = -0.51;// 0.39; Eg = 2.386; SO_Coupling = 0.676; Ch_eff_mass = 0.14; ac = -7.17; av = 1.16; b = -1.7; d = -5.062; } } // TB } // Bands group Impurities { group Si { Ei = AlSb:Bands:BandEdge:Ec_L - 0.15; } } } group InSb { unit_cell = 0.302915; type = "III_V"; group Lattice { variables = "Phys:Tkel"; a_lattice = 0.647937; a_lattice_ref = "FCW"; epsilon_dc = 16.8; epsilon_dc_ref = "FCW"; c11 = 0.659; c11_ref = "van de Walle PRB 39, 1871 (1989)"; c12 = 0.356; c12_ref = "van de Walle PRB 39, 1871 (1989)"; c44 = 0.300; c44_ref = "van de Walle PRB 39, 1871 (1989)"; bdp = -2.1; ddp = -5.0; strain_alpha = 29.61; strain_beta = 4.77; strain_ref = "Martin, PRB 1 (1970)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; crystal_structure = "zincblende"; cation = "In"; anion = "Sb"; } group Transport { variables = ""; emobility1 = 80000; emobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility2 = 80000; emobility2_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; emobility3 = 10000; emobility3_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility1 = 1500; hmobility1_ref = "Sandip Tiwari, Compound Semiconductor Device Physics"; hmobility2 = 1000; hmobility2_ref = "?"; hmobility3 = 100; hmobility3_ref = "?"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // defaults Ev = GaAs:Bands:BandEdge:Ev + 0.800; Eg = Eg_Gamma; Ec = Ev + Eg; // heavy hole ml_hh = 0.47; mt_hh = 0.47; a_def_hh = 0.36; a_def_hh_ref = "van de Walle PRB 39, 1871 (1989)"; // light hole ml_lh = 0.015; mt_lh = 0.015; // split-off - Vurgaftman 2001 Delta0 = 0.81; ml_so = 0.11; mt_so = ml_so; // CB at Gamma-point - Vurgaftman 2001 Eg_Gamma = 0.235 - 0.32E-3*Phys:Tkel^2 / (Phys:Tkel+170); Ec_Gamma = Ev + Eg_Gamma; ml_Gamma = 0.0135; mt_Gamma = ml_Gamma; a_def_Gamma = -6.17; a_def_Gamma_ref = "van de Walle PRB 39, 1871 (1989)"; // CB at L-point - unknown origin Eg_L = 1.03 - 6.0E-4*Phys:Tkel*Phys:Tkel/(Phys:Tkel+500); Ec_L = Ev + Eg_L; ml_L = 1.9; mt_L = 0.09; // CB at X-point - unknown origin Eg_X = 1.71 - 6.0E-4*Phys:Tkel*Phys:Tkel/(Phys:Tkel+500); Ec_X = Ev + Eg_X; ml_X = 1.3; mt_X = 0.23; } group TB { group s { group cubic { V_S_S_Sigma_InSb_InSb = -Phys:hbar*Phys:hbar / (2*InSb:Lattice:a_lattice*InSb:Lattice:a_lattice*InSb:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_InSb = -6.0*V_S_S_Sigma_InSb_InSb + InSb:Bands:BandEdge:Ec; V_S_S_Sigma_InSb_Si = 0.5*(V_S_S_Sigma_InSb_InSb + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_InSb_SiO2 = 0.5*(V_S_S_Sigma_InSb_InSb + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_InAs_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_InP_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlGaAs_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In53GaAs_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_In52AlAs_InSb = 0.5*(V_S_S_Sigma_InSb_InSb + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_H_InSb = -1.0 * defaults:global_passivation_parameter; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = InSb:Bands:BandEdge:Eg; param2 = InSb:Bands:BandEdge:ml_Gamma; param3 = InSb:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = InSb:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(InSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group VBCB { group param1 { E_S_InSb = 21.9709 + InSb:Bands:BandEdge:Ev; E_Sstar_InSb = -0.7098 + InSb:Bands:BandEdge:Ev; V_S_S_Sigma_InSb_InSb = -3.6335; V_Sstar_Sstar_Sigma_InSb_InSb = 0.1183; V_S_Sstar_Sigma_InSb_InSb = 0; V_Sstar_S_Sigma_InSb_InSb = 0; V_S_S_Sigma_GaSb_InSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_InSb_GaSb = 0.5*(GaSb:Bands:TB:VBCB:param1:V_S_S_Sigma_GaSb_GaSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb); V_Sstar_Sstar_Sigma_GaSb_InSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_Sstar_Sstar_Sigma_InSb_GaSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb) + 0.5*(GaSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaSb_GaSb); V_S_Sstar_Sigma_GaSb_InSb = 0; V_S_Sstar_Sigma_InSb_GaSb = 0; V_Sstar_S_Sigma_GaSb_InSb = 0; V_Sstar_S_Sigma_InSb_GaSb = 0; V_S_S_Sigma_InSb_AlSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlSb_InSb = 0.5*(InSb:Bands:TB:VBCB:param1:V_S_S_Sigma_InSb_InSb) + 0.5*(AlSb:Bands:TB:VBCB:param1:V_S_S_Sigma_AlSb_AlSb); V_Sstar_Sstar_Sigma_InSb_AlSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb); V_Sstar_Sstar_Sigma_AlSb_InSb = 0.5*(AlSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlSb_AlSb) + 0.5*(InSb:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InSb_InSb); V_S_Sstar_Sigma_InSb_AlSb = 0; V_S_Sstar_Sigma_AlSb_InSb = 0; V_Sstar_S_Sigma_InSb_AlSb = 0; V_Sstar_S_Sigma_AlSb_InSb = 0; } param_set = param1; } group sp3sstar_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [ -9.168181 0.121819 -2.884981 2.919019 7.022819 6.353019 -5.395300 1.839800 4.469300 2.335400 6.338900 2.498400 3.909700 0.324330 0.131000 -0.009000 0.000000 0.000000 0.045000 0.052200 0.018000 0.036000 0.288000 -0.045000 0.210000 -0.900000 -0.018000 0.000000 0.000000 0.064800 0.018000 0.009000 0.084150 0.252000 -0.090000 0.110000 -1.170000 ]; param_ref = "Boykin InSb2NN.so3"; Ev_offset = InSb:Bands:BandEdge:Ev_hh; nbands = 10; par_BandEdge = cp_4to1(InSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO_2N { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = InSb:Bands:TB:sp3sstar_2N:param; Ev_offset = InSb:Bands:TB:sp3sstar_2N:Ev_offset; nbands = 10; par_BandEdge = cp_4to1(InSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(InSb:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(InSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); } group sp3sstar { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { VBO = 0.8; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Sb = -7.80905 + VBO; E_Px_Sb = -0.14734 + VBO; E_Py_Sb = -0.14734 + VBO; E_Pz_Sb = -0.14734 + VBO; E_Sstar_Sb = 7.43195 + VBO; // SO_S_Sb = 0; // SO_P_Sb = 0.57196; E_S_In = -2.83599 + VBO; E_Px_In = 3.91522 + VBO; E_Py_In = 3.91522 + VBO; E_Pz_In = 3.91522 + VBO; E_Sstar_In = 3.5454 + VBO; // SO_S_In = 0; // SO_P_In = 0.34; V_S_S = -4.89637; V_X_X = 0.7526; V_X_Y = 4.4803; V_S_P_Sb_In = 3.33714; V_S_P_In_Sb = 5.60426; V_Sstar_P_Sb_In = 4.59953; V_Sstar_P_In_Sb = -2.53756; passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; param = "[ E_S_In E_Px_In E_S_Sb E_Px_Sb E_Sstar_In E_Sstar_Sb V_S_S V_X_X V_X_Y V_S_P_In_Sb V_S_P_Sb_In V_Sstar_P_In_Sb V_Sstar_P_Sb_In 3*SO_P_In 3*SO_P_Sb ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_In_Sb = V_S_S / 4; V_S_P_Sigma_In_Sb = 3^0.5/4 * V_S_P_In_Sb; V_S_P_Sigma_Sb_In = 3^0.5/4 * V_S_P_Sb_In; V_Sstar_S_Sigma_In_Sb = 0; V_S_Sstar_Sigma_In_Sb = 0; V_Sstar_Sstar_Sigma_In_Sb = 0; V_Sstar_P_Sigma_In_Sb = 3^0.5/4 * V_Sstar_P_In_Sb; V_Sstar_P_Sigma_Sb_In = 3^0.5/4 * V_Sstar_P_Sb_In; V_P_P_Sigma_In_Sb = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_In_Sb = (V_X_X - V_X_Y) / 4; } } group sp3sstar_SO { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { rule[$param$_Ga_Sb] = GaSb:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_Ga_Sb; rule[$param$_Sb_Ga] = GaSb:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_Sb_Ga; rule[$param$_In_As] = InAs:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_In_As; rule[$param$_As_In] = InAs:Bands:TB:sp3sstar_SO:param_Klimeck:$param1$_As_In; VBO = 0.8; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Sb = -7.80905 + VBO; E_Px_Sb = -0.14734 + VBO; E_Py_Sb = -0.14734 + VBO; E_Pz_Sb = -0.14734 + VBO; E_Sstar_Sb = 7.43195 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.57196; E_S_In = -2.83599 + VBO; E_Px_In = 3.91522 + VBO; E_Py_In = 3.91522 + VBO; E_Pz_In = 3.91522 + VBO; E_Sstar_In = 3.5454 + VBO; SO_S_In = 0; SO_P_In = 0.34; V_S_S = -4.89637; V_X_X = 0.7526; V_X_Y = 4.4803; V_S_P_Sb_In = 3.33714; V_S_P_In_Sb = 5.60426; V_Sstar_P_Sb_In = 4.59953; V_Sstar_P_In_Sb = -2.53756; passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; param = "[ E_S_In E_Px_In E_S_Sb E_Px_Sb E_Sstar_In E_Sstar_Sb V_S_S V_X_X V_X_Y V_S_P_In_Sb V_S_P_Sb_In V_Sstar_P_In_Sb V_Sstar_P_Sb_In 3*SO_P_In 3*SO_P_Sb ]"; param_ref = "Klimeck et al., Superlatt. and Microstruct. 27, 519 (2000)"; // conversion xyz->sp V_S_S_Sigma_In_Sb = V_S_S / 4; V_S_P_Sigma_In_Sb = 3^0.5/4 * V_S_P_In_Sb; V_S_P_Sigma_Sb_In = 3^0.5/4 * V_S_P_Sb_In; V_Sstar_S_Sigma_In_Sb = 0; V_S_Sstar_Sigma_In_Sb = 0; V_Sstar_Sstar_Sigma_In_Sb = 0; V_Sstar_P_Sigma_In_Sb = 3^0.5/4 * V_Sstar_P_In_Sb; V_Sstar_P_Sigma_Sb_In = 3^0.5/4 * V_Sstar_P_Sb_In; V_P_P_Sigma_In_Sb = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_In_Sb = (V_X_X - V_X_Y) / 4; } } group sp3d5sstar { param_set = param_Jancu; //param_set = param_InAs; //param_set = param_AlSb; param_set_ref = "determines which parameter set is taken by default"; group param_InAs { // copied from InAs Klimeck V_S_P_Sigma_In_Sb = 2.80936; V_S_P_Sigma_Sb_In = 2.59823; V_P_D_Sigma_In_Sb = -1.97842; V_P_D_Sigma_Sb_In = -1.73141; V_Sstar_P_Sigma_In_Sb = 0.93734; V_Sstar_P_Sigma_Sb_In = 2.06766; V_S_D_Sigma_In_Sb = -2.29309; V_S_D_Sigma_Sb_In = -2.26837; V_P_D_Pi_In_Sb = 2.45602; V_P_D_Pi_Sb_In = 2.18886; V_Sstar_D_Sigma_In_Sb = -0.48899; V_Sstar_D_Sigma_Sb_In = -0.89937; V_Sstar_S_Sigma_In_Sb = -1.15987; V_S_Sstar_Sigma_In_Sb = -2.42674; V_S_S_Sigma_In_Sb = -1.69435; V_Sstar_Sstar_Sigma_In_Sb = -4.21045; V_P_P_Sigma_In_Sb = 4.31064; V_P_P_Pi_In_Sb = -1.28895; V_D_D_Sigma_In_Sb = -1.58461; V_D_D_Pi_In_Sb = 2.71793; V_D_D_Delta_In_Sb = -0.50509; } group param_AlSb { // copied from AlSb Hegde V_S_S_Sigma_In_Sb = -1.521580; V_Sstar_Sstar_Sigma_In_Sb = -3.341100; V_S_Sstar_Sigma_In_Sb = -0.930802; V_Sstar_S_Sigma_In_Sb = -2.466679; V_S_P_Sigma_Sb_In = 4.274783; V_S_P_Sigma_In_Sb = 2.516077; V_Sstar_P_Sigma_Sb_In = 5.224664; V_Sstar_P_Sigma_In_Sb = 4.358210; V_S_D_Sigma_Sb_In = -2.046221; V_S_D_Sigma_In_Sb = -1.786352; V_Sstar_D_Sigma_Sb_In = -4.987336; V_Sstar_D_Sigma_In_Sb = -0.638592; V_P_P_Sigma_In_Sb = 5.203955; V_P_P_Pi_In_Sb = -1.169862; V_P_D_Sigma_Sb_In = -0.003036; V_P_D_Sigma_In_Sb = -1.748767; V_P_D_Pi_Sb_In = 1.224727; V_P_D_Pi_In_Sb = 2.828781; V_D_D_Sigma_In_Sb = -0.771994; V_D_D_Pi_In_Sb = 4.111911; V_D_D_Delta_In_Sb = -1.835040; } group param_Jancu { VBO = 0.8; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_In = 0.3389 + VBO; E_Px_In = 6.4919 + VBO; E_Py_In = 6.4919 + VBO; E_Pz_In = 6.4919 + VBO; E_Sstar_In = 16.1664 + VBO; E_Dxy_In = 11.2647 + VBO; E_Dyz_In = 11.2647 + VBO; E_Dz2_In = 11.2647 + VBO; E_Dxz_In = 11.2647 + VBO; E_Dx2~y2_In = 11.2647 + VBO; // SO_S_In = 0; // SO_P_In = 0.246; // SO_D_In = 0; E_S_Sb = -4.9527 + VBO; E_Px_Sb = 4.0797 + VBO; E_Py_Sb = 4.0797 + VBO; E_Pz_Sb = 4.0797 + VBO; E_Sstar_Sb = 16.1664 + VBO; E_Dxy_Sb = 11.2647 + VBO; E_Dyz_Sb = 11.2647 + VBO; E_Dz2_Sb = 11.2647 + VBO; E_Dxz_Sb = 11.2647 + VBO; E_Dx2~y2_Sb = 11.2647 + VBO; // SO_S_Sb = 0; // SO_P_Sb = 0.899; // SO_D_Sb = 0; V_S_P_Sigma_In_Sb = 2.698; V_S_P_Sigma_Sb_In = 2.5362; V_P_D_Sigma_In_Sb = -2.1652; V_P_D_Sigma_Sb_In = -2.1487; V_Sstar_P_Sigma_In_Sb = 2.3471; V_Sstar_P_Sigma_Sb_In = 2.738; V_S_D_Sigma_In_Sb = -2.3085; V_S_D_Sigma_Sb_In = -2.5635; V_P_D_Pi_In_Sb = 1.8491; V_P_D_Pi_Sb_In = 1.8462; V_Sstar_D_Sigma_In_Sb = -0.8144; V_Sstar_D_Sigma_Sb_In = -0.7371; V_S_S_Sigma_In_Sb = -1.129; V_Sstar_S_Sigma_In_Sb = -1.8819; V_S_Sstar_Sigma_In_Sb = -2.0042; V_Sstar_Sstar_Sigma_In_Sb = -3.2248; V_P_P_Sigma_In_Sb = 4.183; V_P_P_Pi_In_Sb = -1.4688; V_D_D_Sigma_In_Sb = -1.3052; V_D_D_Pi_In_Sb = 2.0784; V_D_D_Delta_In_Sb = -1.4118; //passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; param = "[ E_S_In E_Px_In E_S_Sb E_Px_Sb E_Sstar_In E_Sstar_Sb E_Dxy_In E_Dx_Sb SO_P_In SO_P_Sb V_S_S_Sigma_In_Sb V_Sstar_Sstar_Sigma_In_Sb V_Sstar_S_Sigma_In_Sb V_S_Sstar_Sigma_In_Sb V_S_P_Sigma_In_Sb V_S_P_Sigma_Sb_In V_Sstar_P_Sigma_In_Sb V_Sstar_P_Sigma_Sb_In V_S_D_Sigma_In_Sb V_S_D_Sigma_Sb_In V_Sstar_D_Sigma_In_Sb V_Sstar_D_Sigma_Sb_In V_P_P_Sigma_In_Sb V_P_P_Pi_In_Sb V_P_D_Sigma_In_Sb V_P_D_Sigma_Sb_In V_P_D_Pi_In_Sb V_P_D_Pi_Sb_In V_D_D_Sigma_In_Sb V_D_D_Pi_In_Sb V_D_D_Delta_In_Sb InSb:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } // end Jancu new_para_InSb = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Prasad Sarangapani"; VBO = 0; E_shift = -3.879762; E_S_In = 2.309291 + E_shift + VBO; E_Px_In = 8.073465 + E_shift + VBO; E_Py_In = 8.073465 + E_shift + VBO; E_Pz_In = 8.073465 + E_shift + VBO; E_Sstar_In = 22.303126 + E_shift + VBO; E_Dz2_In = 14.510138 + E_shift + VBO; E_Dxz_In = 14.510138 + E_shift + VBO; E_Dyz_In = 14.510138 + E_shift + VBO; E_Dxy_In = 14.510138 + E_shift + VBO; E_Dx2~y2_In = 14.510138 + E_shift + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_Sb = -3.847366 + E_shift + VBO; E_Px_Sb = 5.402094 + E_shift + VBO; E_Py_Sb = 5.402094 + E_shift + VBO; E_Pz_Sb = 5.402094 + E_shift + VBO; E_Sstar_Sb = 20.405022 + E_shift + VBO; E_Dz2_Sb = 14.042525 + E_shift + VBO; E_Dxz_Sb = 14.042525 + E_shift + VBO; E_Dyz_Sb = 14.042525 + E_shift + VBO; E_Dxy_Sb = 14.042525 + E_shift + VBO; E_Dx2~y2_Sb = 14.042525 + E_shift + VBO; SO_P_Sb = 0.657897 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_In_Sb = -1.365152 ; V_Sstar_Sstar_Sigma_In_Sb = -3.233056 ; V_S_Sstar_Sigma_In_Sb = -1.318997 ; V_S_P_Sigma_In_Sb = 2.316437 ; V_Sstar_P_Sigma_In_Sb = 2.284389 ; V_S_D_Sigma_In_Sb = -1.663176 ; V_Sstar_D_Sigma_In_Sb = -0.130317 ; V_P_P_Sigma_In_Sb = 3.107270 ; V_P_P_Pi_In_Sb = -1.048173 ; V_P_D_Sigma_In_Sb = -0.204981 ; V_P_D_Pi_In_Sb = 2.057304 ; V_D_D_Sigma_In_Sb = -1.040924 ; V_D_D_Pi_In_Sb = 1.262565 ; V_D_D_Delta_In_Sb = -1.154672 ; V_Sstar_S_Sigma_Sb_In = -1.318997 ; V_P_S_Sigma_Sb_In = 2.316437 ; V_P_Sstar_Sigma_Sb_In = 2.284389 ; V_D_S_Sigma_Sb_In = -1.663176 ; V_D_Sstar_Sigma_Sb_In = -0.130317 ; V_D_P_Sigma_Sb_In = -0.204981 ; V_D_P_Pi_Sb_In = 2.057304 ; V_S_S_Sigma_Sb_In = -1.365152 ; V_Sstar_Sstar_Sigma_Sb_In = -3.233056 ; V_S_Sstar_Sigma_Sb_In = -0.866778 ; V_S_P_Sigma_Sb_In = 2.335491 ; V_Sstar_P_Sigma_Sb_In = 1.528386 ; V_S_D_Sigma_Sb_In = -0.518493 ; V_Sstar_D_Sigma_Sb_In = -0.015494 ; V_P_P_Sigma_Sb_In = 3.107270 ; V_P_P_Pi_Sb_In = -1.048173 ; V_P_D_Sigma_Sb_In = -0.716579 ; V_P_D_Pi_Sb_In = 1.465444 ; V_D_D_Sigma_Sb_In = -1.040924 ; V_D_D_Pi_Sb_In = 1.262565 ; V_D_D_Delta_Sb_In = -1.154672 ; V_Sstar_S_Sigma_In_Sb = -0.866778 ; V_P_S_Sigma_In_Sb = 2.335491 ; V_P_Sstar_Sigma_In_Sb = 1.528386 ; V_D_S_Sigma_In_Sb = -0.518493 ; V_D_Sstar_Sigma_In_Sb = -0.015494 ; V_D_P_Sigma_In_Sb = -0.716579 ; V_D_P_Pi_In_Sb = 1.465444 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Feb 2014"; } group param_Hegde { VBO = 0; VBO_ref = "Hegde already has VBO offset built in."; E_S_In = -4.661991 + VBO; E_Px_In = 5.292195 + VBO; E_Py_In = 5.292195 + VBO; E_Pz_In = 5.292195 + VBO; E_Sstar_In = 16.261690 + VBO; E_Dxy_In = 10.808958 + VBO; E_Dyz_In = 10.808958 + VBO; E_Dz2_In = 10.808958 + VBO; E_Dxz_In = 10.808958 + VBO; E_Dx2~y2_In = 10.808958 + VBO; // SO_S_In = 0; // SO_P_In = 2*0.443489;// we need 2/3*Delta // SO_D_In = 0; E_S_Sb = 2.902825 + VBO; E_Px_Sb = 7.237521 + VBO; E_Py_Sb = 7.237521 + VBO; E_Pz_Sb = 7.237521 + VBO; E_Sstar_Sb = 15.900348 + VBO; E_Dxy_Sb = 11.450782 + VBO; E_Dyz_Sb = 11.450782 + VBO; E_Dz2_Sb = 11.450782 + VBO; E_Dxz_Sb = 11.450782 + VBO; E_Dx2~y2_Sb = 11.450782 + VBO; // SO_S_Sb = 0; // SO_P_Sb = 2*0.010008;// we need 2/3*Delta // SO_D_Sb = 0; V_S_S_Sigma_In_Sb = -1.207447; V_Sstar_Sstar_Sigma_In_Sb = -5.069501; V_S_Sstar_Sigma_In_Sb = -3.223206; V_Sstar_S_Sigma_In_Sb = -2.383737; V_S_P_Sigma_Sb_In = 3.408551; V_S_P_Sigma_In_Sb = 3.042064; V_Sstar_P_Sigma_Sb_In = 2.701137; V_Sstar_P_Sigma_In_Sb = 2.221446; V_S_D_Sigma_Sb_In = -3.010617; V_S_D_Sigma_In_Sb = -2.046814; V_Sstar_D_Sigma_Sb_In = -0.016788; V_Sstar_D_Sigma_In_Sb = -2.998179; V_P_P_Sigma_In_Sb = 3.534861; V_P_P_Pi_In_Sb = -2.531936; V_P_D_Sigma_Sb_In = -1.050731; V_P_D_Sigma_In_Sb = -3.056321; V_P_D_Pi_Sb_In = 2.106473; V_P_D_Pi_In_Sb = 1.391370; V_D_D_Sigma_In_Sb = -2.155335; V_D_D_Pi_In_Sb = 1.399920; V_D_D_Delta_In_Sb = -2.094303; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; strain_exponent_V_S_S_Sigma_In_Sb = 0; strain_exponent_V_S_P_Sigma_In_Sb = 0; strain_exponent_V_S_P_Sigma_Sb_In = 0; strain_exponent_V_Sstar_S_Sigma_In_Sb = 0.0; strain_exponent_V_S_Sstar_Sigma_In_Sb = 0.0; strain_exponent_V_Sstar_Sstar_Sigma_In_Sb = 0; strain_exponent_V_S_D_Sigma_Sb_In = 0; strain_exponent_V_S_D_Sigma_In_Sb = 0; strain_exponent_V_P_P_Sigma_In_Sb = 0; strain_exponent_V_P_P_Pi_In_Sb = 0; strain_exponent_V_Sstar_P_Sigma_In_Sb = 0; strain_exponent_V_Sstar_P_Sigma_Sb_In = 0; strain_exponent_V_Sstar_D_Sigma_Sb_In = 0; strain_exponent_V_Sstar_D_Sigma_In_Sb = 0; strain_exponent_V_P_D_Sigma_Sb_In = 0; strain_exponent_V_P_D_Sigma_In_Sb = 0; strain_exponent_V_P_D_Pi_Sb_In = 0; strain_exponent_V_P_D_Pi_In_Sb = 0; strain_exponent_V_D_D_Sigma_In_Sb = 0; strain_exponent_V_D_D_Pi_In_Sb = 0; strain_exponent_V_D_D_Delta_In_Sb = 0; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_Sb = 0; strain_constant_C_S_S_Al_Sb = 0; strain_constant_C_Sstar_S_Al_Sb = 0; strain_constant_C_S_Sstar_Al_Sb = 0; strain_constant_C_S_P_Al_Sb = 0; strain_constant_C_S_P_Sb_Al = 0; strain_constant_C_Sstar_P_Al_Sb = 0; strain_constant_C_Sstar_P_Sb_Al = 0; strain_constant_C_S_D_Al_Sb = 0; strain_constant_C_S_D_Sb_Al = 0; strain_constant_C_Sstar_D_Al_Sb = 0; strain_constant_C_Sstar_D_Sb_Al = 0; strain_constant_C_P_P_Al_Sb = 0; strain_constant_C_P_D_Al_Sb = 0; strain_constant_C_P_D_Sb_Al = 0; strain_constant_C_D_D_Al_Sb = 0; } // param_Hegde group param_Prasad_09112014{ E_Dx2~y2_In = 16.76181759; E_Dx2~y2_Sb = 14.751432; E_Dxy_In = 16.76181759; E_Dxy_Sb = 14.751432; E_Dxz_In = 16.76181759; E_Dxz_Sb = 14.751432; E_Dyz_In = 16.76181759; E_Dyz_Sb = 14.751432; E_Dz2_In = 16.76181759; E_Dz2_Sb = 14.751432; E_Px_In = 8.284654688; E_Px_Sb = 5.351383283; E_Py_In = 8.284654688; E_Py_Sb = 5.351383283; E_Pz_In = 8.284654688; E_Pz_Sb = 5.351383283; E_S_In = 2.946224382; E_S_Sb = -4.467942053; E_Sstar_In = 20.83794379; E_Sstar_Sb = 19.6; SO_D_In = 0; SO_D_Sb = 0; SO_P_In = 0.0; SO_P_Sb = 0.0; SO_S_In = 0; SO_S_Sb = 0; V_D_D_Delta_In_Sb = -1.595589549; V_D_D_Delta_Sb_In = -1.595589549; V_D_D_Pi_In_Sb = 1.897809851; V_D_D_Pi_Sb_In = 1.897809851; V_D_D_Sigma_In_Sb = -1.270522556; V_D_D_Sigma_Sb_In = -1.270522556; V_D_P_Pi_In_Sb = 1.365146376; V_D_P_Pi_Sb_In = 1.848439705; V_D_P_Sigma_In_Sb = -1.186110457; V_D_P_Sigma_Sb_In = -0.372823907; V_D_S_Sigma_In_Sb = -0.342497762; V_D_S_Sigma_Sb_In = -1.354307992; V_D_Sstar_Sigma_In_Sb = -0.354672877; V_D_Sstar_Sigma_Sb_In = -0.110939211; V_P_D_Pi_In_Sb = 1.848439705; V_P_D_Pi_Sb_In = 1.365146376; V_P_D_Sigma_In_Sb = -0.372823907; V_P_D_Sigma_Sb_In = -1.186110457; V_P_P_Pi_In_Sb = -1.097879286; V_P_P_Pi_Sb_In = -1.097879286; V_P_P_Sigma_In_Sb = 2.976286707; V_P_P_Sigma_Sb_In = 2.976286707; V_P_S_Sigma_In_Sb = 1.932354069; V_P_S_Sigma_Sb_In = 2.239026726; V_P_Sstar_Sigma_In_Sb = 1.331118184; V_P_Sstar_Sigma_Sb_In = 2.637148905; V_S_D_Sigma_In_Sb = -1.354307992; V_S_D_Sigma_Sb_In = -0.342497762; V_S_P_Sigma_In_Sb = 2.239026726; V_S_P_Sigma_Sb_In = 1.932354069; V_S_S_Sigma_In_Sb = -1.269932649; V_S_S_Sigma_Sb_In = -1.269932649; V_S_Sstar_Sigma_In_Sb = -1.21881464985; V_S_Sstar_Sigma_Sb_In = -0.920444837; V_Sstar_D_Sigma_In_Sb = -0.110939211; V_Sstar_D_Sigma_Sb_In = -0.354672877; V_Sstar_P_Sigma_In_Sb = 2.637148905; V_Sstar_P_Sigma_Sb_In = 1.331118184; V_Sstar_S_Sigma_In_Sb = -0.920444837; V_Sstar_S_Sigma_Sb_In = -1.21881464985; V_Sstar_Sstar_Sigma_In_Sb = -2.830237439; V_Sstar_Sstar_Sigma_Sb_In = -2.830237439; } }//sp3d5sstar group sp3d5sstar_SO { param_set = param_Jancu; //param_set = param_InAs; //param_set = param_AlSb; param_set_ref = "determines which parameter set is taken by default"; group param_InAs { // copied from InAs Klimeck V_S_P_Sigma_In_Sb = 2.80936; V_S_P_Sigma_Sb_In = 2.59823; V_P_D_Sigma_In_Sb = -1.97842; V_P_D_Sigma_Sb_In = -1.73141; V_Sstar_P_Sigma_In_Sb = 0.93734; V_Sstar_P_Sigma_Sb_In = 2.06766; V_S_D_Sigma_In_Sb = -2.29309; V_S_D_Sigma_Sb_In = -2.26837; V_P_D_Pi_In_Sb = 2.45602; V_P_D_Pi_Sb_In = 2.18886; V_Sstar_D_Sigma_In_Sb = -0.48899; V_Sstar_D_Sigma_Sb_In = -0.89937; V_Sstar_S_Sigma_In_Sb = -1.15987; V_S_Sstar_Sigma_In_Sb = -2.42674; V_S_S_Sigma_In_Sb = -1.69435; V_Sstar_Sstar_Sigma_In_Sb = -4.21045; V_P_P_Sigma_In_Sb = 4.31064; V_P_P_Pi_In_Sb = -1.28895; V_D_D_Sigma_In_Sb = -1.58461; V_D_D_Pi_In_Sb = 2.71793; V_D_D_Delta_In_Sb = -0.50509; } group param_AlSb { // copied from AlSb Hegde V_S_S_Sigma_In_Sb = -1.521580; V_Sstar_Sstar_Sigma_In_Sb = -3.341100; V_S_Sstar_Sigma_In_Sb = -0.930802; V_Sstar_S_Sigma_In_Sb = -2.466679; V_S_P_Sigma_Sb_In = 4.274783; V_S_P_Sigma_In_Sb = 2.516077; V_Sstar_P_Sigma_Sb_In = 5.224664; V_Sstar_P_Sigma_In_Sb = 4.358210; V_S_D_Sigma_Sb_In = -2.046221; V_S_D_Sigma_In_Sb = -1.786352; V_Sstar_D_Sigma_Sb_In = -4.987336; V_Sstar_D_Sigma_In_Sb = -0.638592; V_P_P_Sigma_In_Sb = 5.203955; V_P_P_Pi_In_Sb = -1.169862; V_P_D_Sigma_Sb_In = -0.003036; V_P_D_Sigma_In_Sb = -1.748767; V_P_D_Pi_Sb_In = 1.224727; V_P_D_Pi_In_Sb = 2.828781; V_D_D_Sigma_In_Sb = -0.771994; V_D_D_Pi_In_Sb = 4.111911; V_D_D_Delta_In_Sb = -1.835040; } group param_Jancu { VBO = 0.8; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_In = 0.3389 + VBO; E_Px_In = 6.4919 + VBO; E_Py_In = 6.4919 + VBO; E_Pz_In = 6.4919 + VBO; E_Sstar_In = 16.1664 + VBO; E_Dxy_In = 11.2647 + VBO; E_Dyz_In = 11.2647 + VBO; E_Dz2_In = 11.2647 + VBO; E_Dxz_In = 11.2647 + VBO; E_Dx2~y2_In = 11.2647 + VBO; SO_S_In = 0; SO_P_In = 0.246; SO_D_In = 0; E_S_Sb = -4.9527 + VBO; E_Px_Sb = 4.0797 + VBO; E_Py_Sb = 4.0797 + VBO; E_Pz_Sb = 4.0797 + VBO; E_Sstar_Sb = 16.1664 + VBO; E_Dxy_Sb = 11.2647 + VBO; E_Dyz_Sb = 11.2647 + VBO; E_Dz2_Sb = 11.2647 + VBO; E_Dxz_Sb = 11.2647 + VBO; E_Dx2~y2_Sb = 11.2647 + VBO; SO_S_Sb = 0; SO_P_Sb = 0.899; SO_D_Sb = 0; V_S_P_Sigma_In_Sb = 2.698; V_S_P_Sigma_Sb_In = 2.5362; V_P_D_Sigma_In_Sb = -2.1652; V_P_D_Sigma_Sb_In = -2.1487; V_Sstar_P_Sigma_In_Sb = 2.3471; V_Sstar_P_Sigma_Sb_In = 2.738; V_S_D_Sigma_In_Sb = -2.3085; V_S_D_Sigma_Sb_In = -2.5635; V_P_D_Pi_In_Sb = 1.8491; V_P_D_Pi_Sb_In = 1.8462; V_Sstar_D_Sigma_In_Sb = -0.8144; V_Sstar_D_Sigma_Sb_In = -0.7371; V_S_S_Sigma_In_Sb = -1.129; V_Sstar_S_Sigma_In_Sb = -1.8819; V_S_Sstar_Sigma_In_Sb = -2.0042; V_Sstar_Sstar_Sigma_In_Sb = -3.2248; V_P_P_Sigma_In_Sb = 4.183; V_P_P_Pi_In_Sb = -1.4688; V_D_D_Sigma_In_Sb = -1.3052; V_D_D_Pi_In_Sb = 2.0784; V_D_D_Delta_In_Sb = -1.4118; //passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; param = "[ E_S_In E_Px_In E_S_Sb E_Px_Sb E_Sstar_In E_Sstar_Sb E_Dxy_In E_Dx_Sb SO_P_In SO_P_Sb V_S_S_Sigma_In_Sb V_Sstar_Sstar_Sigma_In_Sb V_Sstar_S_Sigma_In_Sb V_S_Sstar_Sigma_In_Sb V_S_P_Sigma_In_Sb V_S_P_Sigma_Sb_In V_Sstar_P_Sigma_In_Sb V_Sstar_P_Sigma_Sb_In V_S_D_Sigma_In_Sb V_S_D_Sigma_Sb_In V_Sstar_D_Sigma_In_Sb V_Sstar_D_Sigma_Sb_In V_P_P_Sigma_In_Sb V_P_P_Pi_In_Sb V_P_D_Sigma_In_Sb V_P_D_Sigma_Sb_In V_P_D_Pi_In_Sb V_P_D_Pi_Sb_In V_D_D_Sigma_In_Sb V_D_D_Pi_In_Sb V_D_D_Delta_In_Sb InSb:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; param_ref = "Jancu PRB 1998"; } // end Jancu new_para_InSb_SO = 0; group param_HSE06_mapping { param_author = "Yaohua Tan, Prasad Sarangapani"; VBO = 0; E_shift = -3.879762; E_S_In = 2.309291 + E_shift + VBO; E_Px_In = 8.073465 + E_shift + VBO; E_Py_In = 8.073465 + E_shift + VBO; E_Pz_In = 8.073465 + E_shift + VBO; E_Sstar_In = 22.303126 + E_shift + VBO; E_Dz2_In = 14.510138 + E_shift + VBO; E_Dxz_In = 14.510138 + E_shift + VBO; E_Dyz_In = 14.510138 + E_shift + VBO; E_Dxy_In = 14.510138 + E_shift + VBO; E_Dx2~y2_In = 14.510138 + E_shift + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_Sb = -3.847366 + E_shift + VBO; E_Px_Sb = 5.402094 + E_shift + VBO; E_Py_Sb = 5.402094 + E_shift + VBO; E_Pz_Sb = 5.402094 + E_shift + VBO; E_Sstar_Sb = 20.405022 + E_shift + VBO; E_Dz2_Sb = 14.042525 + E_shift + VBO; E_Dxz_Sb = 14.042525 + E_shift + VBO; E_Dyz_Sb = 14.042525 + E_shift + VBO; E_Dxy_Sb = 14.042525 + E_shift + VBO; E_Dx2~y2_Sb = 14.042525 + E_shift + VBO; SO_P_Sb = 0.657897 ; SO_D_Sb = 0.000000 ; SO_S_Sb = 0.000000 ; V_S_S_Sigma_In_Sb = -1.365152 ; V_Sstar_Sstar_Sigma_In_Sb = -3.233056 ; V_S_Sstar_Sigma_In_Sb = -1.318997 ; V_S_P_Sigma_In_Sb = 2.316437 ; V_Sstar_P_Sigma_In_Sb = 2.284389 ; V_S_D_Sigma_In_Sb = -1.663176 ; V_Sstar_D_Sigma_In_Sb = -0.130317 ; V_P_P_Sigma_In_Sb = 3.107270 ; V_P_P_Pi_In_Sb = -1.048173 ; V_P_D_Sigma_In_Sb = -0.204981 ; V_P_D_Pi_In_Sb = 2.057304 ; V_D_D_Sigma_In_Sb = -1.040924 ; V_D_D_Pi_In_Sb = 1.262565 ; V_D_D_Delta_In_Sb = -1.154672 ; V_Sstar_S_Sigma_Sb_In = -1.318997 ; V_P_S_Sigma_Sb_In = 2.316437 ; V_P_Sstar_Sigma_Sb_In = 2.284389 ; V_D_S_Sigma_Sb_In = -1.663176 ; V_D_Sstar_Sigma_Sb_In = -0.130317 ; V_D_P_Sigma_Sb_In = -0.204981 ; V_D_P_Pi_Sb_In = 2.057304 ; V_S_S_Sigma_Sb_In = -1.365152 ; V_Sstar_Sstar_Sigma_Sb_In = -3.233056 ; V_S_Sstar_Sigma_Sb_In = -0.866778 ; V_S_P_Sigma_Sb_In = 2.335491 ; V_Sstar_P_Sigma_Sb_In = 1.528386 ; V_S_D_Sigma_Sb_In = -0.518493 ; V_Sstar_D_Sigma_Sb_In = -0.015494 ; V_P_P_Sigma_Sb_In = 3.107270 ; V_P_P_Pi_Sb_In = -1.048173 ; V_P_D_Sigma_Sb_In = -0.716579 ; V_P_D_Pi_Sb_In = 1.465444 ; V_D_D_Sigma_Sb_In = -1.040924 ; V_D_D_Pi_Sb_In = 1.262565 ; V_D_D_Delta_Sb_In = -1.154672 ; V_Sstar_S_Sigma_In_Sb = -0.866778 ; V_P_S_Sigma_In_Sb = 2.335491 ; V_P_Sstar_Sigma_In_Sb = 1.528386 ; V_D_S_Sigma_In_Sb = -0.518493 ; V_D_Sstar_Sigma_In_Sb = -0.015494 ; V_D_P_Sigma_In_Sb = -0.716579 ; V_D_P_Pi_In_Sb = 1.465444 ; passivation_potential = 100; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; param_ref = "Feb 2014"; } group param_Hegde { VBO = 0; VBO_ref = "Hegde already has VBO offset built in."; E_S_In = -4.661991 + VBO; E_Px_In = 5.292195 + VBO; E_Py_In = 5.292195 + VBO; E_Pz_In = 5.292195 + VBO; E_Sstar_In = 16.261690 + VBO; E_Dxy_In = 10.808958 + VBO; E_Dyz_In = 10.808958 + VBO; E_Dz2_In = 10.808958 + VBO; E_Dxz_In = 10.808958 + VBO; E_Dx2~y2_In = 10.808958 + VBO; SO_S_In = 0; SO_P_In = 2*0.443489;// we need 2/3*Delta SO_D_In = 0; E_S_Sb = 2.902825 + VBO; E_Px_Sb = 7.237521 + VBO; E_Py_Sb = 7.237521 + VBO; E_Pz_Sb = 7.237521 + VBO; E_Sstar_Sb = 15.900348 + VBO; E_Dxy_Sb = 11.450782 + VBO; E_Dyz_Sb = 11.450782 + VBO; E_Dz2_Sb = 11.450782 + VBO; E_Dxz_Sb = 11.450782 + VBO; E_Dx2~y2_Sb = 11.450782 + VBO; SO_S_Sb = 0; SO_P_Sb = 2*0.010008;// we need 2/3*Delta SO_D_Sb = 0; V_S_S_Sigma_In_Sb = -1.207447; V_Sstar_Sstar_Sigma_In_Sb = -5.069501; V_S_Sstar_Sigma_In_Sb = -3.223206; V_Sstar_S_Sigma_In_Sb = -2.383737; V_S_P_Sigma_Sb_In = 3.408551; V_S_P_Sigma_In_Sb = 3.042064; V_Sstar_P_Sigma_Sb_In = 2.701137; V_Sstar_P_Sigma_In_Sb = 2.221446; V_S_D_Sigma_Sb_In = -3.010617; V_S_D_Sigma_In_Sb = -2.046814; V_Sstar_D_Sigma_Sb_In = -0.016788; V_Sstar_D_Sigma_In_Sb = -2.998179; V_P_P_Sigma_In_Sb = 3.534861; V_P_P_Pi_In_Sb = -2.531936; V_P_D_Sigma_Sb_In = -1.050731; V_P_D_Sigma_In_Sb = -3.056321; V_P_D_Pi_Sb_In = 2.106473; V_P_D_Pi_In_Sb = 1.391370; V_D_D_Sigma_In_Sb = -2.155335; V_D_D_Pi_In_Sb = 1.399920; V_D_D_Delta_In_Sb = -2.094303; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_H_Sb = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_Sb = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_Sb_H = -0; V_Sstar_S_Sigma_In_H = -0; strain_exponent_V_S_S_Sigma_In_Sb = 0; strain_exponent_V_S_P_Sigma_In_Sb = 0; strain_exponent_V_S_P_Sigma_Sb_In = 0; strain_exponent_V_Sstar_S_Sigma_In_Sb = 0.0; strain_exponent_V_S_Sstar_Sigma_In_Sb = 0.0; strain_exponent_V_Sstar_Sstar_Sigma_In_Sb = 0; strain_exponent_V_S_D_Sigma_Sb_In = 0; strain_exponent_V_S_D_Sigma_In_Sb = 0; strain_exponent_V_P_P_Sigma_In_Sb = 0; strain_exponent_V_P_P_Pi_In_Sb = 0; strain_exponent_V_Sstar_P_Sigma_In_Sb = 0; strain_exponent_V_Sstar_P_Sigma_Sb_In = 0; strain_exponent_V_Sstar_D_Sigma_Sb_In = 0; strain_exponent_V_Sstar_D_Sigma_In_Sb = 0; strain_exponent_V_P_D_Sigma_Sb_In = 0; strain_exponent_V_P_D_Sigma_In_Sb = 0; strain_exponent_V_P_D_Pi_Sb_In = 0; strain_exponent_V_P_D_Pi_In_Sb = 0; strain_exponent_V_D_D_Sigma_In_Sb = 0; strain_exponent_V_D_D_Pi_In_Sb = 0; strain_exponent_V_D_D_Delta_In_Sb = 0; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_Sb = 0; strain_constant_C_S_S_Al_Sb = 0; strain_constant_C_Sstar_S_Al_Sb = 0; strain_constant_C_S_Sstar_Al_Sb = 0; strain_constant_C_S_P_Al_Sb = 0; strain_constant_C_S_P_Sb_Al = 0; strain_constant_C_Sstar_P_Al_Sb = 0; strain_constant_C_Sstar_P_Sb_Al = 0; strain_constant_C_S_D_Al_Sb = 0; strain_constant_C_S_D_Sb_Al = 0; strain_constant_C_Sstar_D_Al_Sb = 0; strain_constant_C_Sstar_D_Sb_Al = 0; strain_constant_C_P_P_Al_Sb = 0; strain_constant_C_P_D_Al_Sb = 0; strain_constant_C_P_D_Sb_Al = 0; strain_constant_C_D_D_Al_Sb = 0; } // param_Hegde } // sp3d5sstar_SO } // TB } // Bands group Impurities { group Si { Ei = InSb:Bands:BandEdge:Ec_L - 0.15; } } } ////////////// // NITRIDES // ////////////// group GaN { group Lattice { cation = "Ga"; anion = "N"; a_wurtzite = 0.31896; //a_wurtzite = 0.3189; a_wurtzite_ref = "Adachi 2005;1 digit more than Strite and Morkoc 1992"; //c_wurtzite = 0.51855; c_wurtzite = 0.5185; c_wurtzite_ref = "Adachi 2005;1 digit more than Strite and Morkoc 1992"; //a_lattice = 0.452; //a_lattice_ref = "zincblende;Adachi 2005"; //a_lattice = 0.45126; a_lattice = 0.4513;// to make u=3/8;//0.4513; a_lattice_ref = "1992???"; c11 = 39; c12 = 14.5; c13 = 10.6; c33 = 39.8; c44 = 10.5; // epsilon_dc = 10; // epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; // epsilon_inf = 10; // epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_dc = 9.7; epsilon_inf = 5.28; epsilon_dc_ref = "Piprek, Nitride Semiconductor Devices: Principles and Simulation, page.74"; epsilon_inf_ref = "Piprek, Nitride Semiconductor Devices: Principles and Simulation, page.74"; epsilon_dc_c = 10.4; epsilon_dc_a = 9.5; // Obtained from Table 1.2 of "Basic Properties of ZnO, GaN, and Related Materials" bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; bond_length_Al_N = 0.18935; bond_length_N_Al = 0.18935; bond_length_In_N = 0.21671;// u*cwz bond_length_N_In = 0.21671; bond_length_In13Ga_N = In13GaN:Lattice:bond_length_In13Ga_N; bond_length_N_In13Ga = In13GaN:Lattice:bond_length_N_In13Ga; bond_length_InGa_N = InGaN:Lattice:bond_length_InGa_N; bond_length_N_InGa = InGaN:Lattice:bond_length_N_InGa; bond_length_Al12Ga_N = Al12GaN:Lattice:bond_length_Al12Ga_N; bond_length_N_Al12Ga = Al12GaN:Lattice:bond_length_N_Al12Ga; bond_length_N_AlGa = AlGaN:Lattice:bond_length_N_AlGa; bond_length_AlGa_N = GaN:Lattice:bond_length_N_AlGa; pyroelectric_polarization = -0.034; Ga_mass = 69.723; Ga_mass_ref = "NIST periodic table"; N_mass = 14.0067; N_mass_ref = "NIST periodic table"; //Ga_charge = 0.2589; //N_charge = -0.2589; Ga_charge = 1.15034;// Zi finds 1.147, Guang-Hong finds 1.156 N_charge = -1.15034; N_charge_ref = "effective charge, fantasy value"; //strain_alpha = 88.35; //strain_beta = 20.92; //strain_ref = "Camacho and Niquet, Physica E 42, 1361 (2010)"; //Change GaN strain parameters by Hesam the ref is "Camacho and Niquet, Physica E 42, 1361 (2010)" //with Previous parameters we had problem matching experiments strain_alpha_Ga_N = 88.35; strain_alpha_N_Ga = strain_alpha_Ga_N; strain_beta_Ga_N_N = 20.92; strain_beta_N_Ga_Ga = strain_beta_Ga_N_N; strain_beta_Al_N_N = AlN:Lattice:strain_beta_Al_N_N; strain_beta_N_Al_Al = AlN:Lattice:strain_beta_N_Al_Al; strain_beta_N_Al_Ga = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * AlN:Lattice:strain_beta_N_Al_Al); strain_alpha_N_Al = AlN:Lattice:strain_alpha_N_Al; strain_alpha_N_AlGa = AlGaN:Lattice:strain_alpha_N_AlGa; strain_alpha_AlGa_N = GaN:Lattice:strain_alpha_N_AlGa ; strain_beta_N_Ga_AlGa = sqrt(AlGaN:Lattice:strain_beta_N_AlGa_AlGa*GaN:Lattice:strain_beta_N_Ga_Ga); strain_beta_N_AlGa_Ga = GaN:Lattice:strain_beta_N_Ga_AlGa; strain_beta_In_N_N = InN:Lattice:strain_beta_In_N_N; strain_beta_N_In_In = InN:Lattice:strain_beta_N_In_In; strain_beta_N_In_Ga = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * InN:Lattice:strain_beta_N_In_In); strain_alpha_N_In = InN:Lattice:strain_alpha_N_In; strain_alpha = 88.35; strain_beta = 20.92; strain_ref = "Zi et al., J.Phys.Con.Mat.8, 6323 (1996)"; //strain_alpha = 97.4; //strain_beta = 13.7; //strain_ref = "Grosse and Neugebauer ('ZVFF' model), PRB 63, 085207 (2001)"; //strain_alpha = 103.71; //strain_beta_Ga = -28.54; //strain_beta_N = 12.52; //strain_stretch_bend_Ga = -28.65; //strain_stretch_bend_N = -28.65; //strain_anharm_A_alpha = 10.0; //strain_ref = "Guanghong et al., Acta Physica Sinica 7, 841 (1998)"; //strain_alpha = (3* 4.680+1*4.361)/4 / 0.01602 * 3/8; //strain_beta_Ga = (3* 1.341+1*1.004)/4 / 0.01602 * 3/8; //strain_beta_N = (3*-0.693-1*0.519)/4 / 0.01602 * 3/8; //strain_nu = (3*-0.087-1*0.024)/4 / 0.01602 * 3/8; //strain_ref = "Siegle et al., PRB 55, 7000 (1997)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; // piezo qtys in units of C/m^2 // piezo qtys in units of C/m^2 /*piezo_e15 = -0.167; piezo_e31 = -0.338; piezo_e33 = 0.667; piezo_e14 = 0.0; piezo_spont = 0;*/ piezo_e15 = -0.33; piezo_e31 = -0.33; piezo_e33 = 0.65; piezo_e14 = 0.0; piezo_spont = 0;//-0.029; } group Bands { group BandEdge { Ev = 0; Eg = 3.46;//Extracted from Yaohau prameters Ec = Ev + Eg; electron_affinity = 4.1; ml = 0.21;// from "Nitride Semicond. Devices", J. Piprek, 2007 mt = 0.20; mstar_c_dos = (ml*mt*mt)^(1/3); mh_lh = 1.27;// Ref. : Pugh et. al., Semicond. Sci. Technol. 14, 23 (1999) mh_hh = 1.27;//This is for wurtzite, along c axis mstar_v_dos = 1.27;//(mh_hh^1.5+mh_lh^1.5)^(2.0/3.0); } group TB { group VBCB { group param1 { E_S_GaN = 4.1584 + GaN:Bands:BandEdge:Ev; E_Sstar_GaN = -0.2403 + GaN:Bands:BandEdge:Ev; V_S_S_Sigma_GaN_GaN = -0.1164; V_Sstar_Sstar_Sigma_GaN_GaN = 0.0401; V_S_Sstar_Sigma_GaN_GaN = 0; V_Sstar_S_Sigma_GaN_GaN = 0; V_S_S_Sigma_GaN_AlN = 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN); V_S_S_Sigma_AlN_GaN = 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN); V_Sstar_Sstar_Sigma_GaN_AlN = 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN); V_Sstar_Sstar_Sigma_AlN_GaN = 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN); V_S_Sstar_Sigma_GaN_AlN = 0; V_S_Sstar_Sigma_AlN_GaN = 0; V_Sstar_S_Sigma_GaN_AlN = 0; V_Sstar_S_Sigma_AlN_GaN = 0; V_S_S_Sigma_InN_GaN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN); V_S_S_Sigma_GaN_InN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN); V_Sstar_Sstar_Sigma_InN_GaN = 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_Sstar_Sstar_Sigma_GaN_InN = 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_S_Sstar_Sigma_InN_GaN = 0; V_S_Sstar_Sigma_GaN_InN = 0; V_Sstar_S_Sigma_InN_GaN = 0; V_Sstar_S_Sigma_GaN_InN = 0; } param_set = param1; } group sp3d5sstar { group param_HSE06_mapping{ rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_Al; E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_In; E_Dx2~y2_In = InN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_Dx2~y2_In; rule[E_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_In13Ga; rule[SO_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_In13Ga; rule[strain_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_In13Ga_N; rule[strain_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_In13Ga; rule[V_$param$_In13Ga_H] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_In13Ga_H; rule[V_$param$_H_In13Ga] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_In13Ga; rule[V_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_In13Ga_N; rule[V_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_In13Ga; E_Dx2~y2_In13Ga = In13GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_Dx2~y2_In13Ga; VBO = 0.0; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = 4.731409 + VBO; E_Px_Ga = 12.502108 + VBO; E_Py_Ga = 12.502108 + VBO; E_Pz_Ga = 12.502108 + VBO; E_Sstar_Ga = 36.291649 + VBO; E_Dz2_Ga = 27.682150 + VBO; E_Dxz_Ga = 27.682150 + VBO; E_Dyz_Ga = 27.682150 + VBO; E_Dxy_Ga = 27.682150 + VBO; E_Dx2~y2_Ga = 27.682150 + VBO; SO_P_Ga = 0.041000 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_N = -8.845453 + VBO; E_Px_N = 1.934476 + VBO; E_Py_N = 1.934476 + VBO; E_Pz_N = 1.934476 + VBO; E_Sstar_N = 27.940179 + VBO; E_Dz2_N = 24.828964 + VBO; E_Dxz_N = 24.828964 + VBO; E_Dyz_N = 24.828964 + VBO; E_Dxy_N = 24.828964 + VBO; E_Dx2~y2_N = 24.828964 + VBO; SO_P_N = 0.003500 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_Ga_N = -2.554540 ; V_Sstar_Sstar_Sigma_Ga_N = -4.155940 ; V_S_Sstar_Sigma_Ga_N = -3.781983 ; V_S_P_Sigma_Ga_N = 3.941319 ; V_Sstar_P_Sigma_Ga_N = 1.994134 ; V_S_D_Sigma_Ga_N = -1.465638 ; V_Sstar_D_Sigma_Ga_N = -1.715424 ; V_P_P_Sigma_Ga_N = 4.519913 ; V_P_P_Pi_Ga_N = -1.422424 ; V_P_D_Sigma_Ga_N = -1.267088 ; V_P_D_Pi_Ga_N = 3.590136 ; V_D_D_Sigma_Ga_N = -1.189460 ; V_D_D_Pi_Ga_N = 5.750733 ; V_D_D_Delta_Ga_N = -3.381199 ; V_Sstar_S_Sigma_N_Ga = -3.781983 ; V_P_S_Sigma_N_Ga = 3.941319 ; V_P_Sstar_Sigma_N_Ga = 1.994134 ; V_D_S_Sigma_N_Ga = -1.465638 ; V_D_Sstar_Sigma_N_Ga = -1.715424 ; V_D_P_Sigma_N_Ga = -1.267088 ; V_D_P_Pi_N_Ga = 3.590136 ; strain_exponent_V_S_S_Sigma_Ga_N = 3.961011 ; strain_exponent_V_Sstar_Sstar_Sigma_Ga_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_Ga_N = 2.086791 ; strain_exponent_V_S_P_Sigma_Ga_N = 5.456830 ; strain_exponent_V_Sstar_P_Sigma_Ga_N = 0.998621 ; strain_exponent_V_S_D_Sigma_Ga_N = 1.064536 ; strain_exponent_V_Sstar_D_Sigma_Ga_N = 4.847166 ; strain_exponent_V_P_P_Sigma_Ga_N = 4.446705 ; strain_exponent_V_P_P_Pi_Ga_N = 3.381994 ; strain_exponent_V_P_D_Sigma_Ga_N = 1.309918 ; strain_exponent_V_P_D_Pi_Ga_N = 1.076991 ; strain_exponent_V_D_D_Sigma_Ga_N = 2.000000 ; strain_exponent_V_D_D_Pi_Ga_N = 2.000000 ; strain_exponent_V_D_D_Delta_Ga_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_Ga = 2.086791 ; strain_exponent_V_P_S_Sigma_N_Ga = 5.456830 ; strain_exponent_V_P_Sstar_Sigma_N_Ga = 0.998621 ; strain_exponent_V_D_S_Sigma_N_Ga = 1.064536 ; strain_exponent_V_D_Sstar_Sigma_N_Ga = 4.847166 ; strain_exponent_V_D_P_Sigma_N_Ga = 1.309918 ; strain_exponent_V_D_P_Pi_N_Ga = 1.076991 ; V_S_S_Sigma_N_Ga = -2.554540 ; V_Sstar_Sstar_Sigma_N_Ga = -4.155940 ; V_S_Sstar_Sigma_N_Ga = -1.981382 ; V_S_P_Sigma_N_Ga = 3.852265 ; V_Sstar_P_Sigma_N_Ga = 3.920793 ; V_S_D_Sigma_N_Ga = -3.535924 ; V_Sstar_D_Sigma_N_Ga = -2.142534 ; V_P_P_Sigma_N_Ga = 4.519913 ; V_P_P_Pi_N_Ga = -1.422424 ; V_P_D_Sigma_N_Ga = -1.995269 ; V_P_D_Pi_N_Ga = 2.360489 ; V_D_D_Sigma_N_Ga = -1.189460 ; V_D_D_Pi_N_Ga = 5.750733 ; V_D_D_Delta_N_Ga = -3.381199 ; V_Sstar_S_Sigma_Ga_N = -1.981382 ; V_P_S_Sigma_Ga_N = 3.852265 ; V_P_Sstar_Sigma_Ga_N = 3.920793 ; V_D_S_Sigma_Ga_N = -3.535924 ; V_D_Sstar_Sigma_Ga_N = -2.142534 ; V_D_P_Sigma_Ga_N = -1.995269 ; V_D_P_Pi_Ga_N = 2.360489 ; strain_exponent_V_S_S_Sigma_N_Ga = 3.961011 ; strain_exponent_V_Sstar_Sstar_Sigma_N_Ga = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_Ga = 2.086791 ; strain_exponent_V_S_P_Sigma_N_Ga = 5.456830 ; strain_exponent_V_Sstar_P_Sigma_N_Ga = 0.998621 ; strain_exponent_V_S_D_Sigma_N_Ga = 1.064536 ; strain_exponent_V_Sstar_D_Sigma_N_Ga = 4.847166 ; strain_exponent_V_P_P_Sigma_N_Ga = 4.446705 ; strain_exponent_V_P_P_Pi_N_Ga = 3.381994 ; strain_exponent_V_P_D_Sigma_N_Ga = 1.309918 ; strain_exponent_V_P_D_Pi_N_Ga = 1.076991 ; strain_exponent_V_D_D_Sigma_N_Ga = 2.000000 ; strain_exponent_V_D_D_Pi_N_Ga = 2.000000 ; strain_exponent_V_D_D_Delta_N_Ga = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_Ga_N = 2.086791 ; strain_exponent_V_P_S_Sigma_Ga_N = 5.456830 ; strain_exponent_V_P_Sstar_Sigma_Ga_N = 0.998621 ; strain_exponent_V_D_S_Sigma_Ga_N = 1.064536 ; strain_exponent_V_D_Sstar_Sigma_Ga_N = 4.847166 ; strain_exponent_V_D_P_Sigma_Ga_N = 1.309918 ; strain_exponent_V_D_P_Pi_Ga_N = 1.076991 ; passivation_potential = 100; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Ga_N = 0; strain_constant_C_S_S_Ga_N = 0; strain_constant_C_Sstar_S_Ga_N = 0; strain_constant_C_S_Sstar_Ga_N = 0; strain_constant_C_S_P_N_Ga = 0; strain_constant_C_S_P_Ga_N = 0; strain_constant_C_Sstar_P_N_Ga = 0; strain_constant_C_Sstar_P_Ga_N = 0; strain_constant_C_S_D_N_Ga = 0; strain_constant_C_S_D_Ga_N = 0; strain_constant_C_Sstar_D_N_Ga = 0; strain_constant_C_Sstar_D_Ga_N = 0; strain_constant_C_P_P_Ga_N = 0; strain_constant_C_P_D_N_Ga = 0; strain_constant_C_P_D_Ga_N = 0; strain_constant_C_D_D_Ga_N = 0; } } group sp3d5sstar_SO { group param_Jancu { rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Al; E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_In; E_Dx2~y2_In = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_Dx2~y2_In; rule[E_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_In13Ga; rule[SO_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_In13Ga; rule[strain_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_In13Ga_N; rule[strain_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_In13Ga; rule[V_$param$_In13Ga_H] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In13Ga_H; rule[V_$param$_H_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_In13Ga; rule[V_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In13Ga_N; rule[V_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_In13Ga; E_Dx2~y2_In13Ga = In13GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_Dx2~y2_In13Ga; VBO = 0.0; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = 4.7501 + VBO; E_Px_Ga = 11.4501 + VBO; E_Py_Ga = 11.4501 + VBO; E_Pz_Ga = 11.4501 + VBO; E_Sstar_Ga = 35.0507 + VBO; E_Dxy_Ga = (2*26.9898+28.4088)/3 + VBO; E_Dyz_Ga = (26.9898+2*28.4088)/3 + VBO; E_Dz2_Ga = 28.4088 + VBO; E_Dxz_Ga = (26.9898+2*28.4088)/3 + VBO; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3 + VBO; SO_S_Ga = 0; SO_P_Ga = 2.0*0.0410; SO_D_Ga = 0; E_S_N = -8.9379 + VBO; E_Px_N = 2.0626 + VBO; E_Py_N = 2.0626 + VBO; E_Pz_N = 2.0626 + VBO; E_Sstar_N = 28.1824 + VBO; E_Dxy_N = (2.0*29.4098+27.9433)/3.0 + VBO; E_Dyz_N = (29.4098+2.0*27.9433)/3.0 + VBO; E_Dz2_N = 27.9433 + VBO; E_Dxz_N = (29.4098+2.0*27.9433)/3.0 + VBO; E_Dx2~y2_N = (2.0*29.4098+27.9433)/3.0 + VBO; SO_S_N = 0; SO_P_N = 2.0*0.0035; SO_D_N = 0; V_S_S_Sigma_Ga_N = -2.5495; V_Sstar_Sstar_Sigma_Ga_N = -3.9997; V_S_Sstar_Sigma_Ga_N = -3.7569; V_Sstar_S_Sigma_Ga_N = -2.0860; V_S_P_Sigma_N_Ga = 3.9210; V_S_P_Sigma_Ga_N = 4.0489; V_Sstar_P_Sigma_N_Ga = 4.2911; V_Sstar_P_Sigma_Ga_N = 2.0861; V_P_P_Sigma_Ga_N = 4.7429; V_P_P_Pi_Ga_N = -1.4302; V_S_D_Sigma_N_Ga = -3.9072; V_S_D_Sigma_Ga_N = -1.2252; V_Sstar_D_Sigma_N_Ga = -2.0963; V_Sstar_D_Sigma_Ga_N = -1.7553; V_P_D_Sigma_N_Ga = -1.9007; V_P_D_Sigma_Ga_N = -1.3286; V_P_D_Pi_N_Ga = 2.2761; V_P_D_Pi_Ga_N = 3.2195; V_D_D_Sigma_Ga_N = -1.2016; V_D_D_Pi_Ga_N = 6.0757; V_D_D_Delta_Ga_N = -4.4436; passivation_potential = 100; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_Ga_H = -0; param_ref = "Jancu et al., APL 81, 4838 (2002)"; strain_exponent_V_S_S_Sigma_Ga_N = 3.65; strain_exponent_V_S_P_Sigma_Ga_N = 4.91; strain_exponent_V_S_P_Sigma_N_Ga = 4.91; strain_exponent_V_Sstar_S_Sigma_Ga_N = 1.98; strain_exponent_V_S_Sstar_Sigma_Ga_N = 1.98; strain_exponent_V_Sstar_Sstar_Sigma_Ga_N = 0; strain_exponent_V_S_D_Sigma_Ga_N = 1.02; strain_exponent_V_S_D_Sigma_N_Ga = 1.02; strain_exponent_V_P_P_Sigma_Ga_N = 4.09; strain_exponent_V_P_P_Pi_Ga_N = 3.35; strain_exponent_V_Sstar_P_Sigma_N_Ga = 1.05; strain_exponent_V_Sstar_P_Sigma_Ga_N = 1.05; strain_exponent_V_Sstar_D_Sigma_Ga_N = 4.32; strain_exponent_V_Sstar_D_Sigma_N_Ga = 4.32; strain_exponent_V_P_D_Sigma_Ga_N = 1.24; strain_exponent_V_P_D_Sigma_N_Ga = 1.24; strain_exponent_V_P_D_Pi_Ga_N = 1.02; strain_exponent_V_P_D_Pi_N_Ga = 1.02; strain_exponent_V_D_D_Sigma_Ga_N = 2.00; strain_exponent_V_D_D_Pi_Ga_N = 2.00; strain_exponent_V_D_D_Delta_Ga_N = 2.00; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Ga_N = 0; strain_constant_C_S_S_Ga_N = 0; strain_constant_C_Sstar_S_Ga_N = 0; strain_constant_C_S_Sstar_Ga_N = 0; strain_constant_C_S_P_N_Ga = 0; strain_constant_C_S_P_Ga_N = 0; strain_constant_C_Sstar_P_N_Ga = 0; strain_constant_C_Sstar_P_Ga_N = 0; strain_constant_C_S_D_N_Ga = 0; strain_constant_C_S_D_Ga_N = 0; strain_constant_C_Sstar_D_N_Ga = 0; strain_constant_C_Sstar_D_Ga_N = 0; strain_constant_C_P_P_Ga_N = 0; strain_constant_C_P_D_N_Ga = 0; strain_constant_C_P_D_Ga_N = 0; strain_constant_C_D_D_Ga_N = 0; rule[E_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_AlGa; rule[SO_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_AlGa; rule[V_$param$_AlGa_H] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_AlGa_H; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_AlGa; rule[V_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_AlGa_N; rule[V_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_AlGa; rule[strain_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_AlGa_N ; rule[strain_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_AlGa ; } group param_HSE06_mapping{ rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_Al; E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_In; E_Dx2~y2_In = InN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_Dx2~y2_In; rule[E_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_In13Ga; rule[SO_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_In13Ga; rule[strain_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_In13Ga_N; rule[strain_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_In13Ga; rule[V_$param$_In13Ga_H] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_In13Ga_H; rule[V_$param$_H_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_In13Ga; rule[V_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_In13Ga_N; rule[V_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_In13Ga; E_Dx2~y2_In13Ga = In13GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_Dx2~y2_In13Ga; VBO = 0.0; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = 4.731409 + VBO; E_Px_Ga = 12.502108 + VBO; E_Py_Ga = 12.502108 + VBO; E_Pz_Ga = 12.502108 + VBO; E_Sstar_Ga = 36.291649 + VBO; E_Dz2_Ga = 27.682150 + VBO; E_Dxz_Ga = 27.682150 + VBO; E_Dyz_Ga = 27.682150 + VBO; E_Dxy_Ga = 27.682150 + VBO; E_Dx2~y2_Ga = 27.682150 + VBO; SO_P_Ga = 0.041000 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_N = -8.845453 + VBO; E_Px_N = 1.934476 + VBO; E_Py_N = 1.934476 + VBO; E_Pz_N = 1.934476 + VBO; E_Sstar_N = 27.940179 + VBO; E_Dz2_N = 24.828964 + VBO; E_Dxz_N = 24.828964 + VBO; E_Dyz_N = 24.828964 + VBO; E_Dxy_N = 24.828964 + VBO; E_Dx2~y2_N = 24.828964 + VBO; SO_P_N = 0.003500 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_Ga_N = -2.554540 ; V_Sstar_Sstar_Sigma_Ga_N = -4.155940 ; V_S_Sstar_Sigma_Ga_N = -3.781983 ; V_S_P_Sigma_Ga_N = 3.941319 ; V_Sstar_P_Sigma_Ga_N = 1.994134 ; V_S_D_Sigma_Ga_N = -1.465638 ; V_Sstar_D_Sigma_Ga_N = -1.715424 ; V_P_P_Sigma_Ga_N = 4.519913 ; V_P_P_Pi_Ga_N = -1.422424 ; V_P_D_Sigma_Ga_N = -1.267088 ; V_P_D_Pi_Ga_N = 3.590136 ; V_D_D_Sigma_Ga_N = -1.189460 ; V_D_D_Pi_Ga_N = 5.750733 ; V_D_D_Delta_Ga_N = -3.381199 ; V_Sstar_S_Sigma_N_Ga = -3.781983 ; V_P_S_Sigma_N_Ga = 3.941319 ; V_P_Sstar_Sigma_N_Ga = 1.994134 ; V_D_S_Sigma_N_Ga = -1.465638 ; V_D_Sstar_Sigma_N_Ga = -1.715424 ; V_D_P_Sigma_N_Ga = -1.267088 ; V_D_P_Pi_N_Ga = 3.590136 ; strain_exponent_V_S_S_Sigma_Ga_N = 3.961011 ; strain_exponent_V_Sstar_Sstar_Sigma_Ga_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_Ga_N = 2.086791 ; strain_exponent_V_S_P_Sigma_Ga_N = 5.456830 ; strain_exponent_V_Sstar_P_Sigma_Ga_N = 0.998621 ; strain_exponent_V_S_D_Sigma_Ga_N = 1.064536 ; strain_exponent_V_Sstar_D_Sigma_Ga_N = 4.847166 ; strain_exponent_V_P_P_Sigma_Ga_N = 4.446705 ; strain_exponent_V_P_P_Pi_Ga_N = 3.381994 ; strain_exponent_V_P_D_Sigma_Ga_N = 1.309918 ; strain_exponent_V_P_D_Pi_Ga_N = 1.076991 ; strain_exponent_V_D_D_Sigma_Ga_N = 2.000000 ; strain_exponent_V_D_D_Pi_Ga_N = 2.000000 ; strain_exponent_V_D_D_Delta_Ga_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_Ga = 2.086791 ; strain_exponent_V_P_S_Sigma_N_Ga = 5.456830 ; strain_exponent_V_P_Sstar_Sigma_N_Ga = 0.998621 ; strain_exponent_V_D_S_Sigma_N_Ga = 1.064536 ; strain_exponent_V_D_Sstar_Sigma_N_Ga = 4.847166 ; strain_exponent_V_D_P_Sigma_N_Ga = 1.309918 ; strain_exponent_V_D_P_Pi_N_Ga = 1.076991 ; V_S_S_Sigma_N_Ga = -2.554540 ; V_Sstar_Sstar_Sigma_N_Ga = -4.155940 ; V_S_Sstar_Sigma_N_Ga = -1.981382 ; V_S_P_Sigma_N_Ga = 3.852265 ; V_Sstar_P_Sigma_N_Ga = 3.920793 ; V_S_D_Sigma_N_Ga = -3.535924 ; V_Sstar_D_Sigma_N_Ga = -2.142534 ; V_P_P_Sigma_N_Ga = 4.519913 ; V_P_P_Pi_N_Ga = -1.422424 ; V_P_D_Sigma_N_Ga = -1.995269 ; V_P_D_Pi_N_Ga = 2.360489 ; V_D_D_Sigma_N_Ga = -1.189460 ; V_D_D_Pi_N_Ga = 5.750733 ; V_D_D_Delta_N_Ga = -3.381199 ; V_Sstar_S_Sigma_Ga_N = -1.981382 ; V_P_S_Sigma_Ga_N = 3.852265 ; V_P_Sstar_Sigma_Ga_N = 3.920793 ; V_D_S_Sigma_Ga_N = -3.535924 ; V_D_Sstar_Sigma_Ga_N = -2.142534 ; V_D_P_Sigma_Ga_N = -1.995269 ; V_D_P_Pi_Ga_N = 2.360489 ; strain_exponent_V_S_S_Sigma_N_Ga = 3.961011 ; strain_exponent_V_Sstar_Sstar_Sigma_N_Ga = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_Ga = 2.086791 ; strain_exponent_V_S_P_Sigma_N_Ga = 5.456830 ; strain_exponent_V_Sstar_P_Sigma_N_Ga = 0.998621 ; strain_exponent_V_S_D_Sigma_N_Ga = 1.064536 ; strain_exponent_V_Sstar_D_Sigma_N_Ga = 4.847166 ; strain_exponent_V_P_P_Sigma_N_Ga = 4.446705 ; strain_exponent_V_P_P_Pi_N_Ga = 3.381994 ; strain_exponent_V_P_D_Sigma_N_Ga = 1.309918 ; strain_exponent_V_P_D_Pi_N_Ga = 1.076991 ; strain_exponent_V_D_D_Sigma_N_Ga = 2.000000 ; strain_exponent_V_D_D_Pi_N_Ga = 2.000000 ; strain_exponent_V_D_D_Delta_N_Ga = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_Ga_N = 2.086791 ; strain_exponent_V_P_S_Sigma_Ga_N = 5.456830 ; strain_exponent_V_P_Sstar_Sigma_Ga_N = 0.998621 ; strain_exponent_V_D_S_Sigma_Ga_N = 1.064536 ; strain_exponent_V_D_Sstar_Sigma_Ga_N = 4.847166 ; strain_exponent_V_D_P_Sigma_Ga_N = 1.309918 ; strain_exponent_V_D_P_Pi_Ga_N = 1.076991 ; passivation_potential = 100; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Ga_N = 0; strain_constant_C_S_S_Ga_N = 0; strain_constant_C_Sstar_S_Ga_N = 0; strain_constant_C_S_Sstar_Ga_N = 0; strain_constant_C_S_P_N_Ga = 0; strain_constant_C_S_P_Ga_N = 0; strain_constant_C_Sstar_P_N_Ga = 0; strain_constant_C_Sstar_P_Ga_N = 0; strain_constant_C_S_D_N_Ga = 0; strain_constant_C_S_D_Ga_N = 0; strain_constant_C_Sstar_D_N_Ga = 0; strain_constant_C_Sstar_D_Ga_N = 0; strain_constant_C_P_P_Ga_N = 0; strain_constant_C_P_D_N_Ga = 0; strain_constant_C_P_D_Ga_N = 0; strain_constant_C_D_D_Ga_N = 0; } group param_Yaohua{ rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Al; E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_In; E_Dx2~y2_In = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_In; rule[E_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_In13Ga; rule[SO_$param$_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_In13Ga; rule[strain_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_In13Ga_N; rule[strain_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_In13Ga; rule[V_$param$_In13Ga_H] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In13Ga_H; rule[V_$param$_H_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_In13Ga; rule[V_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In13Ga_N; rule[V_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_In13Ga; E_Dx2~y2_In13Ga = In13GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_In13Ga; rule[E_$param$_Al12Ga] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Al12Ga; rule[SO_$param$_Al12Ga] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Al12Ga; rule[strain_$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Al12Ga_N; rule[strain_$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Al12Ga; rule[V_$param$_Al12Ga_H] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al12Ga_H; rule[V_$param$_H_Al12Ga] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Al12Ga; rule[V_$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al12Ga_N; rule[V_$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Al12Ga; E_Dx2~y2_Al12Ga = Al12GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_Al12Ga; rule[strain_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_InGa_N; rule[strain_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_InGa; rule[V_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_InGa_N; rule[V_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_InGa; VBO = 0.0; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Ga = 4.731409 + VBO; E_Px_Ga = 12.502108 + VBO; E_Py_Ga = 12.502108 + VBO; E_Pz_Ga = 12.502108 + VBO; E_Sstar_Ga = 36.291649 + VBO; E_Dz2_Ga = 27.682150 + VBO; E_Dxz_Ga = 27.682150 + VBO; E_Dyz_Ga = 27.682150 + VBO; E_Dxy_Ga = 27.682150 + VBO; E_Dx2~y2_Ga = 27.682150 + VBO; SO_P_Ga = 0.041000 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; E_S_N = -8.845453 + VBO; E_Px_N = 1.934476 + VBO; E_Py_N = 1.934476 + VBO; E_Pz_N = 1.934476 + VBO; E_Sstar_N = 27.940179 + VBO; E_Dz2_N = 24.828964 + VBO; E_Dxz_N = 24.828964 + VBO; E_Dyz_N = 24.828964 + VBO; E_Dxy_N = 24.828964 + VBO; E_Dx2~y2_N = 24.828964 + VBO; SO_P_N = 0.003500 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_Ga_N = -2.554540 ; V_Sstar_Sstar_Sigma_Ga_N = -4.155940 ; V_S_Sstar_Sigma_Ga_N = -3.781983 ; V_S_P_Sigma_Ga_N = 3.941319 ; V_Sstar_P_Sigma_Ga_N = 1.994134 ; V_S_D_Sigma_Ga_N = -1.465638 ; V_Sstar_D_Sigma_Ga_N = -1.715424 ; V_P_P_Sigma_Ga_N = 4.519913 ; V_P_P_Pi_Ga_N = -1.422424 ; V_P_D_Sigma_Ga_N = -1.267088 ; V_P_D_Pi_Ga_N = 3.590136 ; V_D_D_Sigma_Ga_N = -1.189460 ; V_D_D_Pi_Ga_N = 5.750733 ; V_D_D_Delta_Ga_N = -3.381199 ; V_Sstar_S_Sigma_N_Ga = -3.781983 ; V_P_S_Sigma_N_Ga = 3.941319 ; V_P_Sstar_Sigma_N_Ga = 1.994134 ; V_D_S_Sigma_N_Ga = -1.465638 ; V_D_Sstar_Sigma_N_Ga = -1.715424 ; V_D_P_Sigma_N_Ga = -1.267088 ; V_D_P_Pi_N_Ga = 3.590136 ; strain_exponent_V_S_S_Sigma_Ga_N = 3.961011 ; strain_exponent_V_Sstar_Sstar_Sigma_Ga_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_Ga_N = 2.086791 ; strain_exponent_V_S_P_Sigma_Ga_N = 5.456830 ; strain_exponent_V_Sstar_P_Sigma_Ga_N = 0.998621 ; strain_exponent_V_S_D_Sigma_Ga_N = 1.064536 ; strain_exponent_V_Sstar_D_Sigma_Ga_N = 4.847166 ; strain_exponent_V_P_P_Sigma_Ga_N = 4.446705 ; strain_exponent_V_P_P_Pi_Ga_N = 3.381994 ; strain_exponent_V_P_D_Sigma_Ga_N = 1.309918 ; strain_exponent_V_P_D_Pi_Ga_N = 1.076991 ; strain_exponent_V_D_D_Sigma_Ga_N = 2.000000 ; strain_exponent_V_D_D_Pi_Ga_N = 2.000000 ; strain_exponent_V_D_D_Delta_Ga_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_Ga = 2.086791 ; strain_exponent_V_P_S_Sigma_N_Ga = 5.456830 ; strain_exponent_V_P_Sstar_Sigma_N_Ga = 0.998621 ; strain_exponent_V_D_S_Sigma_N_Ga = 1.064536 ; strain_exponent_V_D_Sstar_Sigma_N_Ga = 4.847166 ; strain_exponent_V_D_P_Sigma_N_Ga = 1.309918 ; strain_exponent_V_D_P_Pi_N_Ga = 1.076991 ; V_S_S_Sigma_N_Ga = -2.554540 ; V_Sstar_Sstar_Sigma_N_Ga = -4.155940 ; V_S_Sstar_Sigma_N_Ga = -1.981382 ; V_S_P_Sigma_N_Ga = 3.852265 ; V_Sstar_P_Sigma_N_Ga = 3.920793 ; V_S_D_Sigma_N_Ga = -3.535924 ; V_Sstar_D_Sigma_N_Ga = -2.142534 ; V_P_P_Sigma_N_Ga = 4.519913 ; V_P_P_Pi_N_Ga = -1.422424 ; V_P_D_Sigma_N_Ga = -1.995269 ; V_P_D_Pi_N_Ga = 2.360489 ; V_D_D_Sigma_N_Ga = -1.189460 ; V_D_D_Pi_N_Ga = 5.750733 ; V_D_D_Delta_N_Ga = -3.381199 ; V_Sstar_S_Sigma_Ga_N = -1.981382 ; V_P_S_Sigma_Ga_N = 3.852265 ; V_P_Sstar_Sigma_Ga_N = 3.920793 ; V_D_S_Sigma_Ga_N = -3.535924 ; V_D_Sstar_Sigma_Ga_N = -2.142534 ; V_D_P_Sigma_Ga_N = -1.995269 ; V_D_P_Pi_Ga_N = 2.360489 ; strain_exponent_V_S_S_Sigma_N_Ga = 3.961011 ; strain_exponent_V_Sstar_Sstar_Sigma_N_Ga = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_Ga = 2.086791 ; strain_exponent_V_S_P_Sigma_N_Ga = 5.456830 ; strain_exponent_V_Sstar_P_Sigma_N_Ga = 0.998621 ; strain_exponent_V_S_D_Sigma_N_Ga = 1.064536 ; strain_exponent_V_Sstar_D_Sigma_N_Ga = 4.847166 ; strain_exponent_V_P_P_Sigma_N_Ga = 4.446705 ; strain_exponent_V_P_P_Pi_N_Ga = 3.381994 ; strain_exponent_V_P_D_Sigma_N_Ga = 1.309918 ; strain_exponent_V_P_D_Pi_N_Ga = 1.076991 ; strain_exponent_V_D_D_Sigma_N_Ga = 2.000000 ; strain_exponent_V_D_D_Pi_N_Ga = 2.000000 ; strain_exponent_V_D_D_Delta_N_Ga = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_Ga_N = 2.086791 ; strain_exponent_V_P_S_Sigma_Ga_N = 5.456830 ; strain_exponent_V_P_Sstar_Sigma_Ga_N = 0.998621 ; strain_exponent_V_D_S_Sigma_Ga_N = 1.064536 ; strain_exponent_V_D_Sstar_Sigma_Ga_N = 4.847166 ; strain_exponent_V_D_P_Sigma_Ga_N = 1.309918 ; strain_exponent_V_D_P_Pi_Ga_N = 1.076991 ; passivation_potential = 100; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Ga_N = 0; strain_constant_C_S_S_Ga_N = 0; strain_constant_C_Sstar_S_Ga_N = 0; strain_constant_C_S_Sstar_Ga_N = 0; strain_constant_C_S_P_N_Ga = 0; strain_constant_C_S_P_Ga_N = 0; strain_constant_C_Sstar_P_N_Ga = 0; strain_constant_C_Sstar_P_Ga_N = 0; strain_constant_C_S_D_N_Ga = 0; strain_constant_C_S_D_Ga_N = 0; strain_constant_C_Sstar_D_N_Ga = 0; strain_constant_C_Sstar_D_Ga_N = 0; strain_constant_C_P_P_Ga_N = 0; strain_constant_C_P_D_N_Ga = 0; strain_constant_C_P_D_Ga_N = 0; strain_constant_C_D_D_Ga_N = 0; V_S_S_Sigma_Ga_H = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_N_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_Ga = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_Ga_H = -0; } } group sp3 { //param_set = param_Schulz; group param_Schulz { param_ref = "Schulz et. al., cond-mat.mtrl-sc, 2008, arXiv:0802.2436 "; rule[E_$param$_In] = InN:Bands:TB:sp3:param_Schulz:E_$param1$_In; rule[$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:E_$param1$_In_N; rule[$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:E_$param1$_N_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In; rule[V_$param$_H_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_H; rule[V_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In; rule[E_$param$_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al; rule[$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al_N; rule[$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_N_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al; rule[V_$param$_H_N] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_N; rule[V_$param$_N_H] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_H; rule[E_$param$_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:E_$param1$_In13Ga; rule[$param$_In13Ga_N] = In13GaN:Bands:TB:sp3:param_Schulz:E_$param1$_In13Ga_N; rule[$param$_N_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N_In13Ga; rule[strain_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_In13Ga_N; rule[strain_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In13Ga; rule[strain_$param$_InGa_N] = InGaN:Bands:TB:sp3:param_Schulz:strain_$param1$_InGa_N; rule[strain_$param$_N_InGa] = InGaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_InGa; rule[V_$param$_H_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In13Ga; rule[V_$param$_In13Ga_H] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_In13Ga_H; rule[V_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_In13Ga_N; rule[V_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In13Ga; rule[V_$param$_InGa_N] = InGaN:Bands:TB:sp3:param_Schulz:V_$param1$_InGa_N; rule[V_$param$_N_InGa] = InGaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_InGa; rule[E_$param$_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Al12Ga; rule[$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Al12Ga_N; rule[$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N_Al12Ga; rule[strain_$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al12Ga_N; rule[strain_$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al12Ga; rule[V_$param$_H_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al12Ga; rule[V_$param$_Al12Ga_H] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Al12Ga_H; rule[V_$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Al12Ga_N; rule[V_$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al12Ga; VBO = 0; VBO_ref = "VBO is set w.r.t. GaN "; E_S_N = -8.9893 + VBO; E_Px_N = 0.0015 + VBO; E_Py_N = 0.0015 + VBO; E_Pz_N = -0.0203 + VBO; E_S_Ga = 0.7851 + VBO; E_Px_Ga = 10.0986 + VBO; E_Py_Ga = 10.0986 + VBO; E_Pz_Ga = 10.0986 + VBO; V_S_S = -5.6918; V_X_X = -0.1223; V_X_Y = 6.7902; V_S_P_N_Ga = 0.2641; V_S_P_Ga_N = 8.0324; // conversion xyz->sp V_S_S_Sigma_N_Ga = V_S_S / 4; V_S_S_Sigma_Ga_N = V_S_S / 4; V_S_P_Sigma_Ga_N = (3^0.5)/4 * V_S_P_Ga_N; V_S_P_Sigma_N_Ga = (3^0.5)/4 * V_S_P_N_Ga; V_P_P_Sigma_N_Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_N_Ga = (V_X_X - V_X_Y) / 4; V_P_P_Sigma_Ga_N = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Ga_N = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_N_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); strain_exponent_V_S_S_Sigma_Ga_N = 3.65; strain_exponent_V_S_P_Sigma_Ga_N = 4.91; strain_exponent_V_S_P_Sigma_N_Ga = 4.91; strain_exponent_V_Sstar_S_Sigma_Ga_N = 1.98; strain_exponent_V_S_Sstar_Sigma_Ga_N = 1.98; strain_exponent_V_Sstar_Sstar_Sigma_Ga_N = 0; strain_exponent_V_S_D_Sigma_Ga_N = 1.02; strain_exponent_V_S_D_Sigma_N_Ga = 1.02; strain_exponent_V_P_P_Sigma_Ga_N = 4.09; strain_exponent_V_P_P_Pi_Ga_N = 3.35; strain_exponent_V_Sstar_P_Sigma_N_Ga = 1.05; strain_exponent_V_Sstar_P_Sigma_Ga_N = 1.05; strain_exponent_V_Sstar_D_Sigma_Ga_N = 4.32; strain_exponent_V_Sstar_D_Sigma_N_Ga = 4.32; strain_exponent_V_P_D_Sigma_Ga_N = 1.24; strain_exponent_V_P_D_Sigma_N_Ga = 1.24; strain_exponent_V_P_D_Pi_Ga_N = 1.02; strain_exponent_V_P_D_Pi_N_Ga = 1.02; strain_exponent_V_D_D_Sigma_Ga_N = 2.00; strain_exponent_V_D_D_Pi_Ga_N = 2.00; strain_exponent_V_D_D_Delta_Ga_N = 2.00; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Ga_N = 0; strain_constant_C_S_S_Ga_N = 0; strain_constant_C_Sstar_S_Ga_N = 0; strain_constant_C_S_Sstar_Ga_N = 0; strain_constant_C_S_P_N_Ga = 0; strain_constant_C_S_P_Ga_N = 0; strain_constant_C_Sstar_P_N_Ga = 0; strain_constant_C_Sstar_P_Ga_N = 0; strain_constant_C_S_D_N_Ga = 0; strain_constant_C_S_D_Ga_N = 0; strain_constant_C_Sstar_D_N_Ga = 0; strain_constant_C_Sstar_D_Ga_N = 0; strain_constant_C_P_P_Ga_N = 0; strain_constant_C_P_D_N_Ga = 0; strain_constant_C_P_D_Ga_N = 0; strain_constant_C_D_D_Ga_N = 0; } } group Bands_kp8 { crystal_def = "wz"; Ev = 0.0; Eg = 3.49; delta1 = 0.01; delta2 = 0.00566667; delta3 = 0.00566667; SO_Coupling = 0.017; tr_eff_mass = 0.21; long_eff_mass = 0.20; A1 = -7.21; A2 = -0.44; A3 = 6.68; A4 = -3.46; A5 = -3.4; A6 = -4.9; A7 = 0.0937; ac1 = -4.6; ac2 = -4.6; D1 = -3.6; D2 = 1.7; D3 = 5.2; D4 = -2.7; D5 = -2.8; D6 = -4.3; } } } } group InN { group Lattice { cation = "In"; anion = "N"; a_wurtzite = 0.3548; a_wurtzite_ref = "Adachi 2005;same as Strite and Morkoc 1992"; c_wurtzite = 0.5760; c_wurtzite_ref = "Adachi 2005;same as Strite and Morkoc 1992"; a_lattice = 0.5005;// Hesam: To make u = 3/8 // 0.4932; a_lattice_ref = "zincblende;Wright and Nelson, PRB 51, 7866 (1995)"; c11 = 22.3; c12 = 11.5; c13 = 9.2; c33 = 22.4; c44 = 4.8; strain_alpha_In_N = 67.38; strain_alpha_N_In = strain_alpha_In_N; strain_beta_In_N_N = 10.01; strain_beta_N_In_In = strain_beta_In_N_N; strain_alpha_N_Ga = GaN:Lattice:strain_alpha_N_Ga; strain_beta_N_Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Ga; strain_beta_N_Ga_In = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * InN:Lattice:strain_beta_N_In_In); strain_alpha = 67.38; strain_beta = 10.01; strain_ref = "Camacho and Niquet, Physica E 42, 1361 (2010)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; bond_length_In_N = 0.21671; bond_length_N_In = 0.21671; bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; bond_length_Al_N = 0.18935; bond_length_N_Al = 0.18935; // piezo qtys are in units of C/m^2 piezo_e15 = -0.22; piezo_e31 = -0.22; piezo_e33 = 0.43; piezo_spont = -0.032; piezo_e14 = 0.0; pyroelectric_polarization = -0.042; epsilon_dc = 13.52; epsilon_inf = 5.8; epsilon_dc_ref = "Piprek, Nitride Semiconductor Devices: Principles and Simulation, page.74"; epsilon_inf_ref = "Piprek, Nitride Semiconductor Devices: Principles and Simulation, page.74"; epsilon_dc_c = 14.4; epsilon_dc_a = 13.1; } group Bands { group BandEdge { // Ev = GaN:Bands:BandEdge:Ev+ 0.78 ;// Ref: P.G.Moses, et al, The journal of chemical physics 134, 084703 (2011) Ev = GaN:Bands:BandEdge:Ev+ 0.78;// Ref: K.Wang et al., APL 91, 232117(2007) Eg = 0.8;//extracted from yaohua parameters Ec = Eg+Ev; electron_affinity = 5.8; ml = 0.07; mt = 0.07; mstar_c_dos = 0.07; // mh_lh= 0.09;// Ref. : Pugh et. al., Semicond. Sci. Technol. 14, 23 (1999) // mh_hh = 1.25;// this is perpendicular to c-asis mh_hh = 1.56;// parallel to c-asis mh_lh = 1.56; mstar_v_dos = 1.56;//(mh_hh^1.5+mh_lh^1.5)^(2.0/3.0); } group TB { group VBCB { group param1 { E_S_InN = 4.9712 + InN:Bands:BandEdge:Ev; E_Sstar_InN = -0.1956 + InN:Bands:BandEdge:Ev; V_S_S_Sigma_InN_InN = -0.7267; V_Sstar_Sstar_Sigma_InN_InN = 0.0326; V_S_Sstar_Sigma_InN_InN = 0; V_Sstar_S_Sigma_InN_InN = 0; V_S_S_Sigma_InN_AlN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN); V_S_S_Sigma_AlN_InN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN); V_Sstar_Sstar_Sigma_InN_AlN = 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_Sstar_Sstar_Sigma_AlN_InN = 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_S_Sstar_Sigma_InN_AlN = 0; V_S_Sstar_Sigma_AlN_InN = 0; V_Sstar_S_Sigma_InN_AlN = 0; V_Sstar_S_Sigma_AlN_InN = 0; V_S_S_Sigma_InN_GaN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN); V_S_S_Sigma_GaN_InN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN); V_Sstar_Sstar_Sigma_InN_GaN = 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_Sstar_Sstar_Sigma_GaN_InN = 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_S_Sstar_Sigma_InN_GaN = 0; V_S_Sstar_Sigma_GaN_InN = 0; V_Sstar_S_Sigma_InN_GaN = 0; V_Sstar_S_Sigma_GaN_InN = 0; } param_set = param1; } group sp3d5sstar { group param_HSE06_mapping { rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_Al; //E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_Ga; //E_Dx2~y2_Ga = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_Dx2~y2_Ga; rule[E_$param$_InGa] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_InGa; rule[SO_$param$_InGa] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_InGa; rule[strain_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_InGa_N; rule[strain_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_InGa; rule[V_$param$_InGa_H] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_InGa_H; rule[V_$param$_H_InGa] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_InGa; rule[V_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_InGa_N; rule[V_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_InGa; //E_Dx2~y2_InGa = InGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_Dx2~y2_InGa; VBO = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:VBO + 1.0; E_S_In = 5.414204 + VBO; E_Px_In = 10.573554 + VBO ; E_Py_In = 10.573554 + VBO ; E_Pz_In = 10.573554 + VBO ; E_Sstar_In = 37.298104 + VBO ; E_Dz2_In = 25.702235 + VBO ; E_Dxz_In = 25.702235 + VBO ; E_Dyz_In = 25.702235 + VBO ; E_Dxy_In = 25.702235 + VBO ; E_Dx2~y2_In = 25.702235 + VBO ; SO_P_In = 0.137919 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_N = -9.362422 + VBO ; E_Px_N = 1.690849 + VBO ; E_Py_N = 1.690849 + VBO ; E_Pz_N = 1.690849 + VBO ; E_Sstar_N = 24.985275 + VBO ; E_Dz2_N = 30.297144 + VBO ; E_Dxz_N = 30.297144 + VBO ; E_Dyz_N = 30.297144 + VBO ; E_Dxy_N = 30.297144 + VBO ; E_Dx2~y2_N = 30.297144 + VBO ; SO_P_N = 0.007165 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_In_N = -1.562885 ; V_Sstar_Sstar_Sigma_In_N = -4.954951 ; V_S_Sstar_Sigma_In_N = -3.508879 ; V_S_P_Sigma_In_N = 3.138899 ; V_Sstar_P_Sigma_In_N = 2.240897 ; V_S_D_Sigma_In_N = -0.995500 ; V_Sstar_D_Sigma_In_N = -1.685931 ; V_P_P_Sigma_In_N = 3.864902 ; V_P_P_Pi_In_N = -1.436782 ; V_P_D_Sigma_In_N = -1.399024 ; V_P_D_Pi_In_N = 2.913186 ; V_D_D_Sigma_In_N = -1.466612 ; V_D_D_Pi_In_N = 6.673683 ; V_D_D_Delta_In_N = -4.528602 ; V_Sstar_S_Sigma_N_In = -3.508879 ; V_P_S_Sigma_N_In = 3.138899 ; V_P_Sstar_Sigma_N_In = 2.240897 ; V_D_S_Sigma_N_In = -0.995500 ; V_D_Sstar_Sigma_N_In = -1.685931 ; V_D_P_Sigma_N_In = -1.399024 ; V_D_P_Pi_N_In = 2.913186 ; strain_exponent_V_S_S_Sigma_In_N = 2.775136 ; strain_exponent_V_Sstar_Sstar_Sigma_In_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_In_N = 1.533287 ; strain_exponent_V_S_P_Sigma_In_N = 5.898271 ; strain_exponent_V_Sstar_P_Sigma_In_N = 1.075100 ; strain_exponent_V_S_D_Sigma_In_N = 1.200446 ; strain_exponent_V_Sstar_D_Sigma_In_N = 5.689315 ; strain_exponent_V_P_P_Sigma_In_N = 4.389440 ; strain_exponent_V_P_P_Pi_In_N = 3.903596 ; strain_exponent_V_P_D_Sigma_In_N = 1.517276 ; strain_exponent_V_P_D_Pi_In_N = 0.991584 ; strain_exponent_V_D_D_Sigma_In_N = 2.000000 ; strain_exponent_V_D_D_Pi_In_N = 2.000000 ; strain_exponent_V_D_D_Delta_In_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_In = 1.533287 ; strain_exponent_V_P_S_Sigma_N_In = 5.898271 ; strain_exponent_V_P_Sstar_Sigma_N_In = 1.075100 ; strain_exponent_V_D_S_Sigma_N_In = 1.200446 ; strain_exponent_V_D_Sstar_Sigma_N_In = 5.689315 ; strain_exponent_V_D_P_Sigma_N_In = 1.517276 ; strain_exponent_V_D_P_Pi_N_In = 0.991584 ; V_S_S_Sigma_N_In = -1.562885 ; V_Sstar_Sstar_Sigma_N_In = -4.954951 ; V_S_Sstar_Sigma_N_In = -2.713610 ; V_S_P_Sigma_N_In = 3.383104 ; V_Sstar_P_Sigma_N_In = 5.049879 ; V_S_D_Sigma_N_In = -2.790771 ; V_Sstar_D_Sigma_N_In = -2.682740 ; V_P_P_Sigma_N_In = 3.864902 ; V_P_P_Pi_N_In = -1.436782 ; V_P_D_Sigma_N_In = -1.867585 ; V_P_D_Pi_N_In = 2.380591 ; V_D_D_Sigma_N_In = -1.466612 ; V_D_D_Pi_N_In = 6.673683 ; V_D_D_Delta_N_In = -4.528602 ; V_Sstar_S_Sigma_In_N = -2.713610 ; V_P_S_Sigma_In_N = 3.383104 ; V_P_Sstar_Sigma_In_N = 5.049879 ; V_D_S_Sigma_In_N = -2.790771 ; V_D_Sstar_Sigma_In_N = -2.682740 ; V_D_P_Sigma_In_N = -1.867585 ; V_D_P_Pi_In_N = 2.380591 ; strain_exponent_V_S_S_Sigma_N_In = 2.775136 ; strain_exponent_V_Sstar_Sstar_Sigma_N_In = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_In = 1.533287 ; strain_exponent_V_S_P_Sigma_N_In = 5.898271 ; strain_exponent_V_Sstar_P_Sigma_N_In = 1.075100 ; strain_exponent_V_S_D_Sigma_N_In = 1.200446 ; strain_exponent_V_Sstar_D_Sigma_N_In = 5.689315 ; strain_exponent_V_P_P_Sigma_N_In = 4.389440 ; strain_exponent_V_P_P_Pi_N_In = 3.903596 ; strain_exponent_V_P_D_Sigma_N_In = 1.517276 ; strain_exponent_V_P_D_Pi_N_In = 0.991584 ; strain_exponent_V_D_D_Sigma_N_In = 2.000000 ; strain_exponent_V_D_D_Pi_N_In = 2.000000 ; strain_exponent_V_D_D_Delta_N_In = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_In_N = 1.533287 ; strain_exponent_V_P_S_Sigma_In_N = 5.898271 ; strain_exponent_V_P_Sstar_Sigma_In_N = 1.075100 ; strain_exponent_V_D_S_Sigma_In_N = 1.200446 ; strain_exponent_V_D_Sstar_Sigma_In_N = 5.689315 ; strain_exponent_V_D_P_Sigma_In_N = 1.517276 ; strain_exponent_V_D_P_Pi_In_N = 0.991584 ; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_In_N = 0; strain_constant_C_S_S_In_N = 0; strain_constant_C_Sstar_S_In_N = 0; strain_constant_C_S_Sstar_In_N = 0; strain_constant_C_S_P_N_In = 0; strain_constant_C_S_P_In_N = 0; strain_constant_C_Sstar_P_N_In = 0; strain_constant_C_Sstar_P_In_N = 0; strain_constant_C_S_D_N_In = 0; strain_constant_C_S_D_In_N = 0; strain_constant_C_Sstar_D_N_In = 0; strain_constant_C_Sstar_D_In_N = 0; strain_constant_C_P_P_In_N = 0; strain_constant_C_P_D_In_N = 0; strain_constant_C_P_D_N_In = 0; strain_constant_C_D_D_In_N = 0; } } group sp3d5sstar_SO { group param_Jancu { rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Al; //E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Ga; //E_Dx2~y2_Ga = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_Dx2~y2_Ga; VBO = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:VBO + 1.0; VBO_ref = ""; // VBO = 0.0; E_S_In = 4.9070 + VBO; E_Px_In = 10.9070 + VBO; E_Py_In = 10.9070 + VBO; E_Pz_In = 10.9070 + VBO; E_Sstar_In = 34.7081 + VBO; E_Dxy_In = (2*26.3769+25.4028)/3 + VBO; E_Dyz_In = (26.3769+2*25.4028)/3 + VBO; E_Dz2_In = 25.4028 + VBO; E_Dxz_In = (26.3769+2*25.4028)/3 + VBO; E_Dx2~y2_In = (2*26.3769+25.4028)/3 + VBO; SO_S_In = 0; SO_P_In = 2*0.1100; SO_D_In = 0; E_S_N = -8.7945 + VBO; E_Px_N = 2.1774 + VBO; E_Py_N = 2.1774 + VBO; E_Pz_N = 2.1774 + VBO; E_Sstar_N = 26.9022 + VBO; E_Dxy_N = (2*31.5704+27.9171)/3 + VBO; E_Dyz_N = (31.5704+2*27.9171)/3 + VBO; E_Dz2_N = 27.9171 + VBO; E_Dxz_N = (31.5704+2*27.9171)/3 + VBO; E_Dx2~y2_N = (2*31.5704+27.9171)/3 + VBO; SO_S_N = 0; SO_P_N = 2*0.0035; SO_D_N = 0; V_S_S_Sigma_In_N = -1.9364; V_Sstar_Sstar_Sigma_In_N = -5.0745; V_S_Sstar_Sigma_In_N = -3.5061; V_Sstar_S_Sigma_In_N = -2.8450; V_S_P_Sigma_N_In = 4.0223; V_S_P_Sigma_In_N = 4.0520; V_Sstar_P_Sigma_N_In = 4.3204; V_Sstar_P_Sigma_In_N = 2.1143; V_P_P_Sigma_In_N = 4.6297; V_P_P_Pi_In_N = -1.4290; V_S_D_Sigma_N_In = -3.7643; V_S_D_Sigma_In_N = -1.2612; V_Sstar_D_Sigma_N_In = -2.1591; V_Sstar_D_Sigma_In_N = -1.7240; V_P_D_Sigma_N_In = -1.7717; V_P_D_Sigma_In_N = -1.3664; V_P_D_Pi_N_In = 2.3333; V_P_D_Pi_In_N = 3.0764; V_D_D_Sigma_In_N = -1.5251; V_D_D_Pi_In_N = 5.9975; V_D_D_Delta_In_N = -4.5685; passivation_potential = 100; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_In_H = -0; param_ref = "Jancu et al., APL 81, 4838 (2002)"; strain_exponent_V_S_S_Sigma_In_N = 2.57; strain_exponent_V_S_P_Sigma_In_N = 4.93; strain_exponent_V_S_P_Sigma_N_In = 4.93; strain_exponent_V_Sstar_S_Sigma_In_N = 1.46; strain_exponent_V_S_Sstar_Sigma_In_N = 1.46; strain_exponent_V_Sstar_Sstar_Sigma_In_N = 0; strain_exponent_V_S_D_Sigma_In_N = 1.12; strain_exponent_V_S_D_Sigma_N_In = 1.12; strain_exponent_V_P_P_Sigma_In_N = 3.80; strain_exponent_V_P_P_Pi_In_N = 3.68; strain_exponent_V_Sstar_P_Sigma_N_In = 1.00; strain_exponent_V_Sstar_P_Sigma_In_N = 1.00; strain_exponent_V_Sstar_D_Sigma_In_N = 4.77; strain_exponent_V_Sstar_D_Sigma_N_In = 4.77; strain_exponent_V_P_D_Sigma_In_N = 1.33; strain_exponent_V_P_D_Sigma_N_In = 1.33; strain_exponent_V_P_D_Pi_In_N = 1.08; strain_exponent_V_P_D_Pi_N_In = 1.08; strain_exponent_V_D_D_Sigma_In_N = 2.00; strain_exponent_V_D_D_Pi_In_N = 2.00; strain_exponent_V_D_D_Delta_In_N = 2.00; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_In_N = 0; strain_constant_C_S_S_In_N = 0; strain_constant_C_Sstar_S_In_N = 0; strain_constant_C_S_Sstar_In_N = 0; strain_constant_C_S_P_N_In = 0; strain_constant_C_S_P_In_N = 0; strain_constant_C_Sstar_P_N_In = 0; strain_constant_C_Sstar_P_In_N = 0; strain_constant_C_S_D_N_In = 0; strain_constant_C_S_D_In_N = 0; strain_constant_C_Sstar_D_N_In = 0; strain_constant_C_Sstar_D_In_N = 0; strain_constant_C_P_P_In_N = 0; strain_constant_C_P_D_In_N = 0; strain_constant_C_P_D_N_In = 0; strain_constant_C_D_D_In_N = 0; } group param_HSE06_mapping { rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_Al; //E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_Ga; //E_Dx2~y2_Ga = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_Dx2~y2_Ga; rule[E_$param$_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_InGa; rule[SO_$param$_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_InGa; rule[strain_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_InGa_N; rule[strain_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_InGa; rule[V_$param$_InGa_H] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_InGa_H; rule[V_$param$_H_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_InGa; rule[V_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_InGa_N; rule[V_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_InGa; //E_Dx2~y2_InGa = InGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_Dx2~y2_InGa; VBO = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:VBO + 1.0; E_S_In = 5.414204 + VBO; E_Px_In = 10.573554 + VBO ; E_Py_In = 10.573554 + VBO ; E_Pz_In = 10.573554 + VBO ; E_Sstar_In = 37.298104 + VBO ; E_Dz2_In = 25.702235 + VBO ; E_Dxz_In = 25.702235 + VBO ; E_Dyz_In = 25.702235 + VBO ; E_Dxy_In = 25.702235 + VBO ; E_Dx2~y2_In = 25.702235 + VBO ; SO_P_In = 0.137919 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_N = -9.362422 + VBO ; E_Px_N = 1.690849 + VBO ; E_Py_N = 1.690849 + VBO ; E_Pz_N = 1.690849 + VBO ; E_Sstar_N = 24.985275 + VBO ; E_Dz2_N = 30.297144 + VBO ; E_Dxz_N = 30.297144 + VBO ; E_Dyz_N = 30.297144 + VBO ; E_Dxy_N = 30.297144 + VBO ; E_Dx2~y2_N = 30.297144 + VBO ; SO_P_N = 0.007165 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_In_N = -1.562885 ; V_Sstar_Sstar_Sigma_In_N = -4.954951 ; V_S_Sstar_Sigma_In_N = -3.508879 ; V_S_P_Sigma_In_N = 3.138899 ; V_Sstar_P_Sigma_In_N = 2.240897 ; V_S_D_Sigma_In_N = -0.995500 ; V_Sstar_D_Sigma_In_N = -1.685931 ; V_P_P_Sigma_In_N = 3.864902 ; V_P_P_Pi_In_N = -1.436782 ; V_P_D_Sigma_In_N = -1.399024 ; V_P_D_Pi_In_N = 2.913186 ; V_D_D_Sigma_In_N = -1.466612 ; V_D_D_Pi_In_N = 6.673683 ; V_D_D_Delta_In_N = -4.528602 ; V_Sstar_S_Sigma_N_In = -3.508879 ; V_P_S_Sigma_N_In = 3.138899 ; V_P_Sstar_Sigma_N_In = 2.240897 ; V_D_S_Sigma_N_In = -0.995500 ; V_D_Sstar_Sigma_N_In = -1.685931 ; V_D_P_Sigma_N_In = -1.399024 ; V_D_P_Pi_N_In = 2.913186 ; strain_exponent_V_S_S_Sigma_In_N = 2.775136 ; strain_exponent_V_Sstar_Sstar_Sigma_In_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_In_N = 1.533287 ; strain_exponent_V_S_P_Sigma_In_N = 5.898271 ; strain_exponent_V_Sstar_P_Sigma_In_N = 1.075100 ; strain_exponent_V_S_D_Sigma_In_N = 1.200446 ; strain_exponent_V_Sstar_D_Sigma_In_N = 5.689315 ; strain_exponent_V_P_P_Sigma_In_N = 4.389440 ; strain_exponent_V_P_P_Pi_In_N = 3.903596 ; strain_exponent_V_P_D_Sigma_In_N = 1.517276 ; strain_exponent_V_P_D_Pi_In_N = 0.991584 ; strain_exponent_V_D_D_Sigma_In_N = 2.000000 ; strain_exponent_V_D_D_Pi_In_N = 2.000000 ; strain_exponent_V_D_D_Delta_In_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_In = 1.533287 ; strain_exponent_V_P_S_Sigma_N_In = 5.898271 ; strain_exponent_V_P_Sstar_Sigma_N_In = 1.075100 ; strain_exponent_V_D_S_Sigma_N_In = 1.200446 ; strain_exponent_V_D_Sstar_Sigma_N_In = 5.689315 ; strain_exponent_V_D_P_Sigma_N_In = 1.517276 ; strain_exponent_V_D_P_Pi_N_In = 0.991584 ; V_S_S_Sigma_N_In = -1.562885 ; V_Sstar_Sstar_Sigma_N_In = -4.954951 ; V_S_Sstar_Sigma_N_In = -2.713610 ; V_S_P_Sigma_N_In = 3.383104 ; V_Sstar_P_Sigma_N_In = 5.049879 ; V_S_D_Sigma_N_In = -2.790771 ; V_Sstar_D_Sigma_N_In = -2.682740 ; V_P_P_Sigma_N_In = 3.864902 ; V_P_P_Pi_N_In = -1.436782 ; V_P_D_Sigma_N_In = -1.867585 ; V_P_D_Pi_N_In = 2.380591 ; V_D_D_Sigma_N_In = -1.466612 ; V_D_D_Pi_N_In = 6.673683 ; V_D_D_Delta_N_In = -4.528602 ; V_Sstar_S_Sigma_In_N = -2.713610 ; V_P_S_Sigma_In_N = 3.383104 ; V_P_Sstar_Sigma_In_N = 5.049879 ; V_D_S_Sigma_In_N = -2.790771 ; V_D_Sstar_Sigma_In_N = -2.682740 ; V_D_P_Sigma_In_N = -1.867585 ; V_D_P_Pi_In_N = 2.380591 ; strain_exponent_V_S_S_Sigma_N_In = 2.775136 ; strain_exponent_V_Sstar_Sstar_Sigma_N_In = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_In = 1.533287 ; strain_exponent_V_S_P_Sigma_N_In = 5.898271 ; strain_exponent_V_Sstar_P_Sigma_N_In = 1.075100 ; strain_exponent_V_S_D_Sigma_N_In = 1.200446 ; strain_exponent_V_Sstar_D_Sigma_N_In = 5.689315 ; strain_exponent_V_P_P_Sigma_N_In = 4.389440 ; strain_exponent_V_P_P_Pi_N_In = 3.903596 ; strain_exponent_V_P_D_Sigma_N_In = 1.517276 ; strain_exponent_V_P_D_Pi_N_In = 0.991584 ; strain_exponent_V_D_D_Sigma_N_In = 2.000000 ; strain_exponent_V_D_D_Pi_N_In = 2.000000 ; strain_exponent_V_D_D_Delta_N_In = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_In_N = 1.533287 ; strain_exponent_V_P_S_Sigma_In_N = 5.898271 ; strain_exponent_V_P_Sstar_Sigma_In_N = 1.075100 ; strain_exponent_V_D_S_Sigma_In_N = 1.200446 ; strain_exponent_V_D_Sstar_Sigma_In_N = 5.689315 ; strain_exponent_V_D_P_Sigma_In_N = 1.517276 ; strain_exponent_V_D_P_Pi_In_N = 0.991584 ; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_In_N = 0; strain_constant_C_S_S_In_N = 0; strain_constant_C_Sstar_S_In_N = 0; strain_constant_C_S_Sstar_In_N = 0; strain_constant_C_S_P_N_In = 0; strain_constant_C_S_P_In_N = 0; strain_constant_C_Sstar_P_N_In = 0; strain_constant_C_Sstar_P_In_N = 0; strain_constant_C_S_D_N_In = 0; strain_constant_C_S_D_In_N = 0; strain_constant_C_Sstar_D_N_In = 0; strain_constant_C_Sstar_D_In_N = 0; strain_constant_C_P_P_In_N = 0; strain_constant_C_P_D_In_N = 0; strain_constant_C_P_D_N_In = 0; strain_constant_C_D_D_In_N = 0; } group param_Yaohua { rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Al; //E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga; //E_Dx2~y2_Ga = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_Ga; rule[E_$param$_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_InGa; rule[SO_$param$_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_InGa; rule[strain_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_InGa_N; rule[strain_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_InGa; rule[V_$param$_InGa_H] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_InGa_H; rule[V_$param$_H_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_InGa; rule[V_$param$_InGa_N] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_InGa_N; rule[V_$param$_N_InGa] = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_InGa; //E_Dx2~y2_InGa = InGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_InGa; VBO = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:VBO + 1.0; E_S_In = 5.414204 + VBO; E_Px_In = 10.573554 + VBO ; E_Py_In = 10.573554 + VBO ; E_Pz_In = 10.573554 + VBO ; E_Sstar_In = 37.298104 + VBO ; E_Dz2_In = 25.702235 + VBO ; E_Dxz_In = 25.702235 + VBO ; E_Dyz_In = 25.702235 + VBO ; E_Dxy_In = 25.702235 + VBO ; E_Dx2~y2_In = 25.702235 + VBO ; SO_P_In = 0.137919 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_N = -9.362422 + VBO ; E_Px_N = 1.690849 + VBO ; E_Py_N = 1.690849 + VBO ; E_Pz_N = 1.690849 + VBO ; E_Sstar_N = 24.985275 + VBO ; E_Dz2_N = 30.297144 + VBO ; E_Dxz_N = 30.297144 + VBO ; E_Dyz_N = 30.297144 + VBO ; E_Dxy_N = 30.297144 + VBO ; E_Dx2~y2_N = 30.297144 + VBO ; SO_P_N = 0.007165 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_In_N = -1.562885 ; V_Sstar_Sstar_Sigma_In_N = -4.954951 ; V_S_Sstar_Sigma_In_N = -3.508879 ; V_S_P_Sigma_In_N = 3.138899 ; V_Sstar_P_Sigma_In_N = 2.240897 ; V_S_D_Sigma_In_N = -0.995500 ; V_Sstar_D_Sigma_In_N = -1.685931 ; V_P_P_Sigma_In_N = 3.864902 ; V_P_P_Pi_In_N = -1.436782 ; V_P_D_Sigma_In_N = -1.399024 ; V_P_D_Pi_In_N = 2.913186 ; V_D_D_Sigma_In_N = -1.466612 ; V_D_D_Pi_In_N = 6.673683 ; V_D_D_Delta_In_N = -4.528602 ; V_Sstar_S_Sigma_N_In = -3.508879 ; V_P_S_Sigma_N_In = 3.138899 ; V_P_Sstar_Sigma_N_In = 2.240897 ; V_D_S_Sigma_N_In = -0.995500 ; V_D_Sstar_Sigma_N_In = -1.685931 ; V_D_P_Sigma_N_In = -1.399024 ; V_D_P_Pi_N_In = 2.913186 ; strain_exponent_V_S_S_Sigma_In_N = 2.775136 ; strain_exponent_V_Sstar_Sstar_Sigma_In_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_In_N = 1.533287 ; strain_exponent_V_S_P_Sigma_In_N = 5.898271 ; strain_exponent_V_Sstar_P_Sigma_In_N = 1.075100 ; strain_exponent_V_S_D_Sigma_In_N = 1.200446 ; strain_exponent_V_Sstar_D_Sigma_In_N = 5.689315 ; strain_exponent_V_P_P_Sigma_In_N = 4.389440 ; strain_exponent_V_P_P_Pi_In_N = 3.903596 ; strain_exponent_V_P_D_Sigma_In_N = 1.517276 ; strain_exponent_V_P_D_Pi_In_N = 0.991584 ; strain_exponent_V_D_D_Sigma_In_N = 2.000000 ; strain_exponent_V_D_D_Pi_In_N = 2.000000 ; strain_exponent_V_D_D_Delta_In_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_In = 1.533287 ; strain_exponent_V_P_S_Sigma_N_In = 5.898271 ; strain_exponent_V_P_Sstar_Sigma_N_In = 1.075100 ; strain_exponent_V_D_S_Sigma_N_In = 1.200446 ; strain_exponent_V_D_Sstar_Sigma_N_In = 5.689315 ; strain_exponent_V_D_P_Sigma_N_In = 1.517276 ; strain_exponent_V_D_P_Pi_N_In = 0.991584 ; V_S_S_Sigma_N_In = -1.562885 ; V_Sstar_Sstar_Sigma_N_In = -4.954951 ; V_S_Sstar_Sigma_N_In = -2.713610 ; V_S_P_Sigma_N_In = 3.383104 ; V_Sstar_P_Sigma_N_In = 5.049879 ; V_S_D_Sigma_N_In = -2.790771 ; V_Sstar_D_Sigma_N_In = -2.682740 ; V_P_P_Sigma_N_In = 3.864902 ; V_P_P_Pi_N_In = -1.436782 ; V_P_D_Sigma_N_In = -1.867585 ; V_P_D_Pi_N_In = 2.380591 ; V_D_D_Sigma_N_In = -1.466612 ; V_D_D_Pi_N_In = 6.673683 ; V_D_D_Delta_N_In = -4.528602 ; V_Sstar_S_Sigma_In_N = -2.713610 ; V_P_S_Sigma_In_N = 3.383104 ; V_P_Sstar_Sigma_In_N = 5.049879 ; V_D_S_Sigma_In_N = -2.790771 ; V_D_Sstar_Sigma_In_N = -2.682740 ; V_D_P_Sigma_In_N = -1.867585 ; V_D_P_Pi_In_N = 2.380591 ; strain_exponent_V_S_S_Sigma_N_In = 2.775136 ; strain_exponent_V_Sstar_Sstar_Sigma_N_In = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_In = 1.533287 ; strain_exponent_V_S_P_Sigma_N_In = 5.898271 ; strain_exponent_V_Sstar_P_Sigma_N_In = 1.075100 ; strain_exponent_V_S_D_Sigma_N_In = 1.200446 ; strain_exponent_V_Sstar_D_Sigma_N_In = 5.689315 ; strain_exponent_V_P_P_Sigma_N_In = 4.389440 ; strain_exponent_V_P_P_Pi_N_In = 3.903596 ; strain_exponent_V_P_D_Sigma_N_In = 1.517276 ; strain_exponent_V_P_D_Pi_N_In = 0.991584 ; strain_exponent_V_D_D_Sigma_N_In = 2.000000 ; strain_exponent_V_D_D_Pi_N_In = 2.000000 ; strain_exponent_V_D_D_Delta_N_In = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_In_N = 1.533287 ; strain_exponent_V_P_S_Sigma_In_N = 5.898271 ; strain_exponent_V_P_Sstar_Sigma_In_N = 1.075100 ; strain_exponent_V_D_S_Sigma_In_N = 1.200446 ; strain_exponent_V_D_Sstar_Sigma_In_N = 5.689315 ; strain_exponent_V_D_P_Sigma_In_N = 1.517276 ; strain_exponent_V_D_P_Pi_In_N = 0.991584 ; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_In_N = 0; strain_constant_C_S_S_In_N = 0; strain_constant_C_Sstar_S_In_N = 0; strain_constant_C_S_Sstar_In_N = 0; strain_constant_C_S_P_N_In = 0; strain_constant_C_S_P_In_N = 0; strain_constant_C_Sstar_P_N_In = 0; strain_constant_C_Sstar_P_In_N = 0; strain_constant_C_S_D_N_In = 0; strain_constant_C_S_D_In_N = 0; strain_constant_C_Sstar_D_N_In = 0; strain_constant_C_Sstar_D_In_N = 0; strain_constant_C_P_P_In_N = 0; strain_constant_C_P_D_In_N = 0; strain_constant_C_P_D_N_In = 0; strain_constant_C_D_D_In_N = 0; V_S_S_Sigma_H_In = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_In = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_In_H = -0; } } group sp3 { //param_set = param_Schulz; group param_Schulz { param_ref = "Schulz et. al., cond-mat.mtrl-sc, 2008, arXiv:0802.2436 "; rule[E_$param$_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga_N; rule[$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; rule[E_$param$_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al; rule[$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al_N; rule[$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_N_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al; rule[E_$param$_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:E_$param1$_In13Ga; rule[$param$_In13Ga_N] = In13GaN:Bands:TB:sp3:param_Schulz:E_$param1$_In13Ga_N; rule[$param$_N_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N_In13Ga; rule[strain_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_In13Ga_N; rule[strain_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In13Ga; rule[V_$param$_H_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In13Ga; rule[V_$param$_In13Ga_H] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_In13Ga_H; rule[V_$param$_In13Ga_N] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_In13Ga_N; rule[V_$param$_N_In13Ga] = In13GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In13Ga; rule[E_$param$_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Al12Ga; rule[$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Al12Ga_N; rule[$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N_Al12Ga; rule[strain_$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al12Ga_N; rule[strain_$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al12Ga; rule[V_$param$_H_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al12Ga; rule[V_$param$_Al12Ga_H] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Al12Ga_H; rule[V_$param$_Al12Ga_N] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Al12Ga_N; rule[V_$param$_N_Al12Ga] = Al12GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al12Ga; VBO = GaN:Bands:TB:sp3:param_Schulz:VBO + 1.0; VBO_ref = ""; E_S_N = -6.5134+VBO;//-6.791+ VBO; E_Px_N = 0.0 + VBO; E_Py_N = 0.0 + VBO; E_Pz_N = -0.0418+VBO;//0.0 + VBO; E_S_In = -3.3923+VBO;//-3.015 + VBO; E_Px_In = 8.822 + VBO; E_Py_In = 8.822 + VBO; E_Pz_In = 8.822 + VBO; V_S_S = -5.5267;//-5.371; V_X_X = 0.0156;//0.022; V_X_Y = 6.3794;//6.373; V_S_P_N_In = 0.9576;//0.370; V_S_P_In_N = 7.5574;//7.5; // conversion xyz->sp V_S_S_Sigma_N_In = V_S_S / 4; V_S_S_Sigma_In_N = V_S_S / 4; V_S_P_Sigma_In_N = (3^0.5)/4 * V_S_P_In_N; V_S_P_Sigma_N_In = (3^0.5)/4 * V_S_P_N_In; V_P_P_Sigma_N_In = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_N_In = (V_X_X - V_X_Y) / 4; V_P_P_Sigma_In_N = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_In_N = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_In = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_N_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); strain_exponent_V_S_S_Sigma_In_N = 0;//2.57; strain_exponent_V_S_P_Sigma_In_N = 0;//4.93; strain_exponent_V_S_P_Sigma_N_In = 0;//4.93; strain_exponent_V_Sstar_S_Sigma_In_N = 1.46; strain_exponent_V_S_Sstar_Sigma_In_N = 1.46; strain_exponent_V_Sstar_Sstar_Sigma_In_N = 0; strain_exponent_V_S_D_Sigma_In_N = 1.02; strain_exponent_V_S_D_Sigma_N_In = 1.02; strain_exponent_V_P_P_Sigma_In_N = 0;//3.8; strain_exponent_V_P_P_Pi_In_N = 0;//3.68; strain_exponent_V_Sstar_P_Sigma_N_In = 1.05; strain_exponent_V_Sstar_P_Sigma_In_N = 1.05; strain_exponent_V_Sstar_D_Sigma_In_N = 4.32; strain_exponent_V_Sstar_D_Sigma_N_In = 4.32; strain_exponent_V_P_D_Sigma_In_N = 1.24; strain_exponent_V_P_D_Sigma_N_In = 1.24; strain_exponent_V_P_D_Pi_In_N = 1.02; strain_exponent_V_P_D_Pi_N_In = 1.02; strain_exponent_V_D_D_Sigma_In_N = 2.00; strain_exponent_V_D_D_Pi_In_N = 2.00; strain_exponent_V_D_D_Delta_In_N = 2.00; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_In_N = 0; strain_constant_C_S_S_In_N = 0; strain_constant_C_Sstar_S_In_N = 0; strain_constant_C_S_Sstar_In_N = 0; strain_constant_C_S_P_N_In = 0; strain_constant_C_S_P_In_N = 0; strain_constant_C_Sstar_P_N_In = 0; strain_constant_C_Sstar_P_In_N = 0; strain_constant_C_S_D_N_In = 0; strain_constant_C_S_D_In_N = 0; strain_constant_C_Sstar_D_N_In = 0; strain_constant_C_Sstar_D_In_N = 0; strain_constant_C_P_P_In_N = 0; strain_constant_C_P_D_In_N = 0; strain_constant_C_P_D_N_In = 0; strain_constant_C_D_D_In_N = 0; } } group Bands_kp8 { crystal_def = "wz"; Ev = 1.16;//VBO Eg = 0.6; delta1 = 0.024; delta2 = 0.00166667; delta3 = 0.00166667; SO_Coupling = 0.005; tr_eff_mass = 0.07; long_eff_mass = 0.07; A1 = -8.21; A2 = -0.68; A3 = 7.57; A4 = -5.23; A5 = -5.11; A6 = -5.96; A7 = 0.0; ac1 = -4.6; ac2 = -4.6; D1 = -3.6; D2 = 1.7; D3 = 5.2; D4 = -2.7; D5 = -2.8; D6 = -4.3; } } } } group AlN { group Lattice { cation = Al; anion = N; a_wurtzite = 0.3112; a_wurtzite_ref = "Adachi 2005;same as Strite and Morkoc 1992"; c_wurtzite = 0.4982; c_wurtzite_ref = "Adachi 2005;same as Strite and Morkoc 1992"; //a_lattice = 0.438; //a_lattice_ref = "zincblende;Adachi 2005"; a_lattice = 0.43948; a_lattice_ref = "1992???"; c11 = 39.6; c12 = 13.7; c13 = 10.8; c33 = 37.3; c44 = 11.6; strain_alpha_Al_N = 83.79; strain_alpha_N_Al = strain_alpha_Al_N; strain_beta_Al_N_N = 19.83; strain_beta_N_Al_Al = strain_beta_Al_N_N; strain_alpha_N_Ga = GaN:Lattice:strain_alpha_N_Ga; strain_beta_N_Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Ga; strain_beta_N_Ga_Al = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * AlN:Lattice:strain_beta_N_Al_Al); strain_beta_N_Ga_AlGa = sqrt(AlGaN:Lattice:strain_beta_N_AlGa_AlGa*GaN:Lattice:strain_beta_N_Ga_Ga); strain_beta_N_AlGa_Ga = GaN:Lattice:strain_beta_N_Ga_AlGa; strain_alpha = 83.79; strain_beta = 19.83; strain_ref = "Camacho and Niquet, Physica E 42, 1361 (2010)"; strain_sigma = 0.0; strain_sigma_ref = "Zunger sigma parameter n.a."; strain_anharm_A = 0.0; strain_anharm_B = 0.0; strain_anharm_C = 0.0; strain_anharm_ref = "unknown anharmonic parameters."; // piezo qtys are in units of C/m^2 /*piezo_e15 = -0.351; piezo_e31 = -0.533; piezo_e33 = 1.505; piezo_e14 = 0.0; piezo_spont = 0;*/ piezo_e15 = -0.48; piezo_e31 = -0.58; piezo_e33 = 1.55; piezo_e14 = 0.0; piezo_spont = 0; epsilon_dc = 8.5; epsilon_inf = 4.46; epsilon_dc_ref = "Piprek, Nitride Semiconductor Devices: Principles and Simulation, page.74"; epsilon_inf_ref = "Piprek, Nitride Semiconductor Devices: Principles and Simulation, page.74"; epsilon_dc_a = 10.0; epsilon_dc_c = 10.0; pyroelectric_polarization = -0.09; // Obtained from Table 1.2 of "Basic Properties of ZnO, GaN, and Related Materials" bond_length_Al_N = 0.18935; bond_length_N_Al = 0.18935; bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; } group Bands { group BandEdge { Ev = GaN:Bands:BandEdge:Ev-0.8;// from Vurgaftman 2001 paper, band offset of AlN w.r.t. GaN = -0.8 // Ev = GaN:Bands:BandEdge:Ev-0.34;// Ref: P.G.Moses, et al, The journal of chemical physics 134, 084703 (2011) Eg = 6.23; Ec = Ev+Eg; ml = 0.32; mt = 0.30; mstar_c_dos = (ml*mt*mt)^(1/3); mh_hh = 2.04; mh_lh = 2.04; mstar_v_dos = 2.04; electron_affinity = 0.6; } group TB { group VBCB { group param1 { E_S_AlN = 7.2274 + AlN:Bands:BandEdge:Ev; E_Sstar_AlN = -0.1496 + AlN:Bands:BandEdge:Ev; V_S_S_Sigma_AlN_AlN = -0.1662; V_Sstar_Sstar_Sigma_AlN_AlN = 0.0249; V_S_Sstar_Sigma_AlN_AlN = 0; V_Sstar_S_Sigma_AlN_AlN = 0; V_S_S_Sigma_InN_AlN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN); V_S_S_Sigma_AlN_InN = 0.5*(InN:Bands:TB:VBCB:param1:V_S_S_Sigma_InN_InN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN); V_Sstar_Sstar_Sigma_InN_AlN = 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_Sstar_Sstar_Sigma_AlN_InN = 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN) + 0.5*(InN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_InN_InN); V_S_Sstar_Sigma_InN_AlN = 0; V_S_Sstar_Sigma_AlN_InN = 0; V_Sstar_S_Sigma_InN_AlN = 0; V_Sstar_S_Sigma_AlN_InN = 0; V_S_S_Sigma_AlN_GaN = 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN); V_S_S_Sigma_GaN_AlN = 0.5*(AlN:Bands:TB:VBCB:param1:V_S_S_Sigma_AlN_AlN) + 0.5*(GaN:Bands:TB:VBCB:param1:V_S_S_Sigma_GaN_GaN); V_Sstar_Sstar_Sigma_AlN_GaN = 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN); V_Sstar_Sstar_Sigma_GaN_AlN = 0.5*(GaN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_GaN_GaN) + 0.5*(AlN:Bands:TB:VBCB:param1:V_Sstar_Sstar_Sigma_AlN_AlN); V_S_Sstar_Sigma_AlN_GaN = 0; V_S_Sstar_Sigma_GaN_AlN = 0; V_Sstar_S_Sigma_AlN_GaN = 0; V_Sstar_S_Sigma_GaN_AlN = 0; } param_set = param1; } group sp3d5sstar{ group param_HSE06_mapping{ rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; rule[E_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:E_$param1$_AlGa; rule[SO_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:SO_$param1$_AlGa; rule[V_$param$_AlGa_H] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_AlGa_H; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_H_AlGa; rule[V_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_AlGa_N; rule[V_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:V_$param1$_N_AlGa; rule[strain_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_AlGa_N ; rule[strain_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:strain_$param1$_N_AlGa ; VBO = GaN:Bands:TB:sp3d5sstar:param_HSE06_mapping:VBO - 0.8; VBO_ref = "Vurgaftman 2001"; E_S_Al = 6.066157 + VBO; E_Px_Al = 11.809480 + VBO; E_Py_Al = 11.809480 + VBO; E_Pz_Al = 11.809480 + VBO; E_Sstar_Al = 36.168427 + VBO; E_Dz2_Al = 27.961899 + VBO; E_Dxz_Al = 27.961899 + VBO; E_Dyz_Al = 27.961899 + VBO; E_Dxy_Al = 27.961899 + VBO; E_Dx2~y2_Al = 27.961899 + VBO; SO_P_Al = 0.006976 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_N = -8.684832 + VBO; E_Px_N = 2.090299 + VBO; E_Py_N = 2.090299 + VBO; E_Pz_N = 2.090299 + VBO; E_Sstar_N = 29.592903 + VBO; E_Dz2_N = 29.182143 + VBO; E_Dxz_N = 29.182143 + VBO; E_Dyz_N = 29.182143 + VBO; E_Dxy_N = 29.182143 + VBO; E_Dx2~y2_N = 29.182143 + VBO; SO_P_N = 0.003528 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_Al_N = -2.525934 ; V_Sstar_Sstar_Sigma_Al_N = -4.620393 ; V_S_Sstar_Sigma_Al_N = -2.980571 ; V_S_P_Sigma_Al_N = 4.153658 ; V_Sstar_P_Sigma_Al_N = 2.074030 ; V_S_D_Sigma_Al_N = -1.138157 ; V_Sstar_D_Sigma_Al_N = -1.694306 ; V_P_P_Sigma_Al_N = 3.995932 ; V_P_P_Pi_Al_N = -1.240010 ; V_P_D_Sigma_Al_N = -1.167374 ; V_P_D_Pi_Al_N = 3.171223 ; V_D_D_Sigma_Al_N = -0.878338 ; V_D_D_Pi_Al_N = 6.557895 ; V_D_D_Delta_Al_N = -4.282399 ; V_Sstar_S_Sigma_N_Al = -2.980571 ; V_P_S_Sigma_N_Al = 4.153658 ; V_P_Sstar_Sigma_N_Al = 2.074030 ; V_D_S_Sigma_N_Al = -1.138157 ; V_D_Sstar_Sigma_N_Al = -1.694306 ; V_D_P_Sigma_N_Al = -1.167374 ; V_D_P_Pi_N_Al = 3.171223 ; strain_exponent_V_S_S_Sigma_Al_N = 3.527699 ; strain_exponent_V_Sstar_Sstar_Sigma_Al_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_Al_N = 1.138613 ; strain_exponent_V_S_P_Sigma_Al_N = 4.717034 ; strain_exponent_V_Sstar_P_Sigma_Al_N = 1.417944 ; strain_exponent_V_S_D_Sigma_Al_N = 1.085611 ; strain_exponent_V_Sstar_D_Sigma_Al_N = 5.444235 ; strain_exponent_V_P_P_Sigma_Al_N = 3.497428 ; strain_exponent_V_P_P_Pi_Al_N = 2.515368 ; strain_exponent_V_P_D_Sigma_Al_N = 2.185135 ; strain_exponent_V_P_D_Pi_Al_N = 0.992731 ; strain_exponent_V_D_D_Sigma_Al_N = 2.000000 ; strain_exponent_V_D_D_Pi_Al_N = 2.000000 ; strain_exponent_V_D_D_Delta_Al_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_Al = 1.138613 ; strain_exponent_V_P_S_Sigma_N_Al = 4.717034 ; strain_exponent_V_P_Sstar_Sigma_N_Al = 1.417944 ; strain_exponent_V_D_S_Sigma_N_Al = 1.085611 ; strain_exponent_V_D_Sstar_Sigma_N_Al = 5.444235 ; strain_exponent_V_D_P_Sigma_N_Al = 2.185135 ; strain_exponent_V_D_P_Pi_N_Al = 0.992731 ; V_S_S_Sigma_N_Al = -2.525934 ; V_Sstar_Sstar_Sigma_N_Al = -4.620393 ; V_S_Sstar_Sigma_N_Al = -1.790666 ; V_S_P_Sigma_N_Al = 3.763585 ; V_Sstar_P_Sigma_N_Al = 3.945346 ; V_S_D_Sigma_N_Al = -3.666929 ; V_Sstar_D_Sigma_N_Al = -2.236688 ; V_P_P_Sigma_N_Al = 3.995932 ; V_P_P_Pi_N_Al = -1.240010 ; V_P_D_Sigma_N_Al = -2.258100 ; V_P_D_Pi_N_Al = 2.612545 ; V_D_D_Sigma_N_Al = -0.878338 ; V_D_D_Pi_N_Al = 6.557895 ; V_D_D_Delta_N_Al = -4.282399 ; V_Sstar_S_Sigma_Al_N = -1.790666 ; V_P_S_Sigma_Al_N = 3.763585 ; V_P_Sstar_Sigma_Al_N = 3.945346 ; V_D_S_Sigma_Al_N = -3.666929 ; V_D_Sstar_Sigma_Al_N = -2.236688 ; V_D_P_Sigma_Al_N = -2.258100 ; V_D_P_Pi_Al_N = 2.612545 ; strain_exponent_V_S_S_Sigma_N_Al = 3.527699 ; strain_exponent_V_Sstar_Sstar_Sigma_N_Al = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_Al = 1.138613 ; strain_exponent_V_S_P_Sigma_N_Al = 4.717034 ; strain_exponent_V_Sstar_P_Sigma_N_Al = 1.417944 ; strain_exponent_V_S_D_Sigma_N_Al = 1.085611 ; strain_exponent_V_Sstar_D_Sigma_N_Al = 5.444235 ; strain_exponent_V_P_P_Sigma_N_Al = 3.497428 ; strain_exponent_V_P_P_Pi_N_Al = 2.515368 ; strain_exponent_V_P_D_Sigma_N_Al = 2.185135 ; strain_exponent_V_P_D_Pi_N_Al = 0.992731 ; strain_exponent_V_D_D_Sigma_N_Al = 2.000000 ; strain_exponent_V_D_D_Pi_N_Al = 2.000000 ; strain_exponent_V_D_D_Delta_N_Al = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_Al_N = 1.138613 ; strain_exponent_V_P_S_Sigma_Al_N = 4.717034 ; strain_exponent_V_P_Sstar_Sigma_Al_N = 1.417944 ; strain_exponent_V_D_S_Sigma_Al_N = 1.085611 ; strain_exponent_V_D_Sstar_Sigma_Al_N = 5.444235 ; strain_exponent_V_D_P_Sigma_Al_N = 2.185135 ; strain_exponent_V_D_P_Pi_Al_N = 0.992731 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_Al_H = -0; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_N = 0; strain_constant_C_S_S_Al_N = 0; strain_constant_C_Sstar_S_Al_N = 0; strain_constant_C_S_Sstar_Al_N = 0; strain_constant_C_S_P_N_Al = 0; strain_constant_C_S_P_Al_N = 0; strain_constant_C_Sstar_P_N_Al = 0; strain_constant_C_Sstar_P_Al_N = 0; strain_constant_C_S_D_N_Al = 0; strain_constant_C_S_D_Al_N = 0; strain_constant_C_Sstar_D_N_Al = 0; strain_constant_C_Sstar_D_Al_N = 0; strain_constant_C_P_P_Al_N = 0; strain_constant_C_P_D_Al_N = 0; strain_constant_C_P_D_N_Al = 0; strain_constant_C_D_D_Al_N = 0; } // param_HSE06_mapping } group sp3d5sstar_SO { group param_Jancu { rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; VBO = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:VBO - 0.8; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; E_S_Al = 6.0728 + VBO; E_Px_Al = 11.5368 + VBO; E_Py_Al = 11.5368 + VBO; E_Pz_Al = 11.5368 + VBO; E_Sstar_Al = 35.0041 + VBO; E_Dxy_Al = (2*28.6862+29.9039)/3 + VBO; E_Dyz_Al = (28.6862+2*29.9039)/3 + VBO; E_Dz2_Al = 29.9039 + VBO; E_Dxz_Al = (28.6862+2*29.9039)/3 + VBO; E_Dx2~y2_Al = (2*28.6862+29.9039)/3 + VBO; SO_S_Al = 0; SO_P_Al = 2*0.0070; SO_D_Al = 0; E_S_N = -8.9717 + VBO; E_Px_N = 2.1679 + VBO; E_Py_N = 2.1679 + VBO; E_Pz_N = 2.1679 + VBO; E_Sstar_N = 28.8253 + VBO; E_Dxy_N = (2*30.4332+29.5599)/3 + VBO; E_Dyz_N = (30.4332+2*29.5599)/3 + VBO; E_Dz2_N = 29.5599 + VBO; E_Dxz_N = (30.4332+2*29.5599)/3 + VBO; E_Dx2~y2_N = (2*30.4332+29.5599)/3 + VBO; SO_S_N = 0; SO_P_N = 2*0.0035; SO_D_N = 0; V_S_S_Sigma_Al_N = -2.6261; V_Sstar_Sstar_Sigma_Al_N = -4.4940; V_S_Sstar_Sigma_Al_N = -2.9127; V_Sstar_S_Sigma_Al_N = -1.8773; V_S_P_Sigma_N_Al = 3.7546; V_S_P_Sigma_Al_N = 3.9269; V_Sstar_P_Sigma_N_Al = 4.0680; V_Sstar_P_Sigma_Al_N = 1.8328; V_P_P_Sigma_Al_N = 4.3117; V_P_P_Pi_Al_N = -1.2842; V_S_D_Sigma_N_Al = -3.8483; V_S_D_Sigma_Al_N = -1.0331; V_Sstar_D_Sigma_N_Al = -2.1897; V_Sstar_D_Sigma_Al_N = -1.5559; V_P_D_Sigma_N_Al = -2.1306; V_P_D_Sigma_Al_N = -1.2470; V_P_D_Pi_N_Al = 2.5342; V_P_D_Pi_Al_N = 3.1629; V_D_D_Sigma_Al_N = -1.0791; V_D_D_Pi_Al_N = 6.4201; V_D_D_Delta_Al_N = -4.5012; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_Al_H = -0; param_ref = "Jancu et al., APL 81, 4838 (2002)"; strain_exponent_V_S_S_Sigma_Al_N = 3.55; strain_exponent_V_S_P_Sigma_Al_N = 4.71; strain_exponent_V_S_P_Sigma_N_Al = 4.71; strain_exponent_V_Sstar_S_Sigma_Al_N = 1.05; strain_exponent_V_S_Sstar_Sigma_Al_N = 1.05; strain_exponent_V_Sstar_Sstar_Sigma_Al_N = 0; strain_exponent_V_S_D_Sigma_Al_N = 1.12; strain_exponent_V_S_D_Sigma_N_Al = 1.12; strain_exponent_V_P_P_Sigma_Al_N = 3.56; strain_exponent_V_P_P_Pi_Al_N = 2.25; strain_exponent_V_Sstar_P_Sigma_N_Al = 1.36; strain_exponent_V_Sstar_P_Sigma_Al_N = 1.36; strain_exponent_V_Sstar_D_Sigma_Al_N = 4.70; strain_exponent_V_Sstar_D_Sigma_N_Al = 4.70; strain_exponent_V_P_D_Sigma_Al_N = 2.02; strain_exponent_V_P_D_Sigma_N_Al = 2.02; strain_exponent_V_P_D_Pi_Al_N = 1.05; strain_exponent_V_P_D_Pi_N_Al = 1.05; strain_exponent_V_D_D_Sigma_Al_N = 2.00; strain_exponent_V_D_D_Pi_Al_N = 2.00; strain_exponent_V_D_D_Delta_Al_N = 2.00; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_N = 0; strain_constant_C_S_S_Al_N = 0; strain_constant_C_Sstar_S_Al_N = 0; strain_constant_C_S_Sstar_Al_N = 0; strain_constant_C_S_P_N_Al = 0; strain_constant_C_S_P_Al_N = 0; strain_constant_C_Sstar_P_N_Al = 0; strain_constant_C_Sstar_P_Al_N = 0; strain_constant_C_S_D_N_Al = 0; strain_constant_C_S_D_Al_N = 0; strain_constant_C_Sstar_D_N_Al = 0; strain_constant_C_Sstar_D_Al_N = 0; strain_constant_C_P_P_Al_N = 0; strain_constant_C_P_D_Al_N = 0; strain_constant_C_P_D_N_Al = 0; strain_constant_C_D_D_Al_N = 0; rule[E_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_AlGa; rule[SO_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_AlGa; rule[V_$param$_AlGa_H] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_AlGa_H; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_AlGa; rule[V_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_AlGa_N; rule[V_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_AlGa; rule[strain_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_AlGa_N ; rule[strain_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_AlGa ; } // param_Jancu group param_HSE06_mapping{ rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; rule[E_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:E_$param1$_AlGa; rule[SO_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:SO_$param1$_AlGa; rule[V_$param$_AlGa_H] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_AlGa_H; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_H_AlGa; rule[V_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_AlGa_N; rule[V_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:V_$param1$_N_AlGa; rule[strain_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_AlGa_N ; rule[strain_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:strain_$param1$_N_AlGa ; VBO = GaN:Bands:TB:sp3d5sstar_SO:param_HSE06_mapping:VBO - 0.8; VBO_ref = "Vurgaftman 2001"; E_S_Al = 6.066157 + VBO; E_Px_Al = 11.809480 + VBO; E_Py_Al = 11.809480 + VBO; E_Pz_Al = 11.809480 + VBO; E_Sstar_Al = 36.168427 + VBO; E_Dz2_Al = 27.961899 + VBO; E_Dxz_Al = 27.961899 + VBO; E_Dyz_Al = 27.961899 + VBO; E_Dxy_Al = 27.961899 + VBO; E_Dx2~y2_Al = 27.961899 + VBO; SO_P_Al = 0.006976 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_N = -8.684832 + VBO; E_Px_N = 2.090299 + VBO; E_Py_N = 2.090299 + VBO; E_Pz_N = 2.090299 + VBO; E_Sstar_N = 29.592903 + VBO; E_Dz2_N = 29.182143 + VBO; E_Dxz_N = 29.182143 + VBO; E_Dyz_N = 29.182143 + VBO; E_Dxy_N = 29.182143 + VBO; E_Dx2~y2_N = 29.182143 + VBO; SO_P_N = 0.003528 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_Al_N = -2.525934 ; V_Sstar_Sstar_Sigma_Al_N = -4.620393 ; V_S_Sstar_Sigma_Al_N = -2.980571 ; V_S_P_Sigma_Al_N = 4.153658 ; V_Sstar_P_Sigma_Al_N = 2.074030 ; V_S_D_Sigma_Al_N = -1.138157 ; V_Sstar_D_Sigma_Al_N = -1.694306 ; V_P_P_Sigma_Al_N = 3.995932 ; V_P_P_Pi_Al_N = -1.240010 ; V_P_D_Sigma_Al_N = -1.167374 ; V_P_D_Pi_Al_N = 3.171223 ; V_D_D_Sigma_Al_N = -0.878338 ; V_D_D_Pi_Al_N = 6.557895 ; V_D_D_Delta_Al_N = -4.282399 ; V_Sstar_S_Sigma_N_Al = -2.980571 ; V_P_S_Sigma_N_Al = 4.153658 ; V_P_Sstar_Sigma_N_Al = 2.074030 ; V_D_S_Sigma_N_Al = -1.138157 ; V_D_Sstar_Sigma_N_Al = -1.694306 ; V_D_P_Sigma_N_Al = -1.167374 ; V_D_P_Pi_N_Al = 3.171223 ; strain_exponent_V_S_S_Sigma_Al_N = 3.527699 ; strain_exponent_V_Sstar_Sstar_Sigma_Al_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_Al_N = 1.138613 ; strain_exponent_V_S_P_Sigma_Al_N = 4.717034 ; strain_exponent_V_Sstar_P_Sigma_Al_N = 1.417944 ; strain_exponent_V_S_D_Sigma_Al_N = 1.085611 ; strain_exponent_V_Sstar_D_Sigma_Al_N = 5.444235 ; strain_exponent_V_P_P_Sigma_Al_N = 3.497428 ; strain_exponent_V_P_P_Pi_Al_N = 2.515368 ; strain_exponent_V_P_D_Sigma_Al_N = 2.185135 ; strain_exponent_V_P_D_Pi_Al_N = 0.992731 ; strain_exponent_V_D_D_Sigma_Al_N = 2.000000 ; strain_exponent_V_D_D_Pi_Al_N = 2.000000 ; strain_exponent_V_D_D_Delta_Al_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_Al = 1.138613 ; strain_exponent_V_P_S_Sigma_N_Al = 4.717034 ; strain_exponent_V_P_Sstar_Sigma_N_Al = 1.417944 ; strain_exponent_V_D_S_Sigma_N_Al = 1.085611 ; strain_exponent_V_D_Sstar_Sigma_N_Al = 5.444235 ; strain_exponent_V_D_P_Sigma_N_Al = 2.185135 ; strain_exponent_V_D_P_Pi_N_Al = 0.992731 ; V_S_S_Sigma_N_Al = -2.525934 ; V_Sstar_Sstar_Sigma_N_Al = -4.620393 ; V_S_Sstar_Sigma_N_Al = -1.790666 ; V_S_P_Sigma_N_Al = 3.763585 ; V_Sstar_P_Sigma_N_Al = 3.945346 ; V_S_D_Sigma_N_Al = -3.666929 ; V_Sstar_D_Sigma_N_Al = -2.236688 ; V_P_P_Sigma_N_Al = 3.995932 ; V_P_P_Pi_N_Al = -1.240010 ; V_P_D_Sigma_N_Al = -2.258100 ; V_P_D_Pi_N_Al = 2.612545 ; V_D_D_Sigma_N_Al = -0.878338 ; V_D_D_Pi_N_Al = 6.557895 ; V_D_D_Delta_N_Al = -4.282399 ; V_Sstar_S_Sigma_Al_N = -1.790666 ; V_P_S_Sigma_Al_N = 3.763585 ; V_P_Sstar_Sigma_Al_N = 3.945346 ; V_D_S_Sigma_Al_N = -3.666929 ; V_D_Sstar_Sigma_Al_N = -2.236688 ; V_D_P_Sigma_Al_N = -2.258100 ; V_D_P_Pi_Al_N = 2.612545 ; strain_exponent_V_S_S_Sigma_N_Al = 3.527699 ; strain_exponent_V_Sstar_Sstar_Sigma_N_Al = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_Al = 1.138613 ; strain_exponent_V_S_P_Sigma_N_Al = 4.717034 ; strain_exponent_V_Sstar_P_Sigma_N_Al = 1.417944 ; strain_exponent_V_S_D_Sigma_N_Al = 1.085611 ; strain_exponent_V_Sstar_D_Sigma_N_Al = 5.444235 ; strain_exponent_V_P_P_Sigma_N_Al = 3.497428 ; strain_exponent_V_P_P_Pi_N_Al = 2.515368 ; strain_exponent_V_P_D_Sigma_N_Al = 2.185135 ; strain_exponent_V_P_D_Pi_N_Al = 0.992731 ; strain_exponent_V_D_D_Sigma_N_Al = 2.000000 ; strain_exponent_V_D_D_Pi_N_Al = 2.000000 ; strain_exponent_V_D_D_Delta_N_Al = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_Al_N = 1.138613 ; strain_exponent_V_P_S_Sigma_Al_N = 4.717034 ; strain_exponent_V_P_Sstar_Sigma_Al_N = 1.417944 ; strain_exponent_V_D_S_Sigma_Al_N = 1.085611 ; strain_exponent_V_D_Sstar_Sigma_Al_N = 5.444235 ; strain_exponent_V_D_P_Sigma_Al_N = 2.185135 ; strain_exponent_V_D_P_Pi_Al_N = 0.992731 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_Al_H = -0; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_N = 0; strain_constant_C_S_S_Al_N = 0; strain_constant_C_Sstar_S_Al_N = 0; strain_constant_C_S_Sstar_Al_N = 0; strain_constant_C_S_P_N_Al = 0; strain_constant_C_S_P_Al_N = 0; strain_constant_C_Sstar_P_N_Al = 0; strain_constant_C_Sstar_P_Al_N = 0; strain_constant_C_S_D_N_Al = 0; strain_constant_C_S_D_Al_N = 0; strain_constant_C_Sstar_D_N_Al = 0; strain_constant_C_Sstar_D_Al_N = 0; strain_constant_C_P_P_Al_N = 0; strain_constant_C_P_D_Al_N = 0; strain_constant_C_P_D_N_Al = 0; strain_constant_C_D_D_Al_N = 0; } // param_HSE06_mapping group param_Yaohua{ rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; rule[E_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_AlGa; rule[SO_$param$_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_AlGa; rule[V_$param$_AlGa_H] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_AlGa_H; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_AlGa; rule[V_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_AlGa_N; rule[V_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_AlGa; rule[strain_$param$_AlGa_N] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_AlGa_N ; rule[strain_$param$_N_AlGa] = AlGaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_AlGa ; VBO = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:VBO - 0.8; VBO_ref = "Vurgaftman 2001"; E_S_Al = 6.066157 + VBO; E_Px_Al = 11.809480 + VBO; E_Py_Al = 11.809480 + VBO; E_Pz_Al = 11.809480 + VBO; E_Sstar_Al = 36.168427 + VBO; E_Dz2_Al = 27.961899 + VBO; E_Dxz_Al = 27.961899 + VBO; E_Dyz_Al = 27.961899 + VBO; E_Dxy_Al = 27.961899 + VBO; E_Dx2~y2_Al = 27.961899 + VBO; SO_P_Al = 0.006976 ; SO_D_Al = 0.000000 ; SO_S_Al = 0.000000 ; E_S_N = -8.684832 + VBO; E_Px_N = 2.090299 + VBO; E_Py_N = 2.090299 + VBO; E_Pz_N = 2.090299 + VBO; E_Sstar_N = 29.592903 + VBO; E_Dz2_N = 29.182143 + VBO; E_Dxz_N = 29.182143 + VBO; E_Dyz_N = 29.182143 + VBO; E_Dxy_N = 29.182143 + VBO; E_Dx2~y2_N = 29.182143 + VBO; SO_P_N = 0.003528 ; SO_D_N = 0.000000 ; SO_S_N = 0.000000 ; V_S_S_Sigma_Al_N = -2.525934 ; V_Sstar_Sstar_Sigma_Al_N = -4.620393 ; V_S_Sstar_Sigma_Al_N = -2.980571 ; V_S_P_Sigma_Al_N = 4.153658 ; V_Sstar_P_Sigma_Al_N = 2.074030 ; V_S_D_Sigma_Al_N = -1.138157 ; V_Sstar_D_Sigma_Al_N = -1.694306 ; V_P_P_Sigma_Al_N = 3.995932 ; V_P_P_Pi_Al_N = -1.240010 ; V_P_D_Sigma_Al_N = -1.167374 ; V_P_D_Pi_Al_N = 3.171223 ; V_D_D_Sigma_Al_N = -0.878338 ; V_D_D_Pi_Al_N = 6.557895 ; V_D_D_Delta_Al_N = -4.282399 ; V_Sstar_S_Sigma_N_Al = -2.980571 ; V_P_S_Sigma_N_Al = 4.153658 ; V_P_Sstar_Sigma_N_Al = 2.074030 ; V_D_S_Sigma_N_Al = -1.138157 ; V_D_Sstar_Sigma_N_Al = -1.694306 ; V_D_P_Sigma_N_Al = -1.167374 ; V_D_P_Pi_N_Al = 3.171223 ; strain_exponent_V_S_S_Sigma_Al_N = 3.527699 ; strain_exponent_V_Sstar_Sstar_Sigma_Al_N = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_Al_N = 1.138613 ; strain_exponent_V_S_P_Sigma_Al_N = 4.717034 ; strain_exponent_V_Sstar_P_Sigma_Al_N = 1.417944 ; strain_exponent_V_S_D_Sigma_Al_N = 1.085611 ; strain_exponent_V_Sstar_D_Sigma_Al_N = 5.444235 ; strain_exponent_V_P_P_Sigma_Al_N = 3.497428 ; strain_exponent_V_P_P_Pi_Al_N = 2.515368 ; strain_exponent_V_P_D_Sigma_Al_N = 2.185135 ; strain_exponent_V_P_D_Pi_Al_N = 0.992731 ; strain_exponent_V_D_D_Sigma_Al_N = 2.000000 ; strain_exponent_V_D_D_Pi_Al_N = 2.000000 ; strain_exponent_V_D_D_Delta_Al_N = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_N_Al = 1.138613 ; strain_exponent_V_P_S_Sigma_N_Al = 4.717034 ; strain_exponent_V_P_Sstar_Sigma_N_Al = 1.417944 ; strain_exponent_V_D_S_Sigma_N_Al = 1.085611 ; strain_exponent_V_D_Sstar_Sigma_N_Al = 5.444235 ; strain_exponent_V_D_P_Sigma_N_Al = 2.185135 ; strain_exponent_V_D_P_Pi_N_Al = 0.992731 ; V_S_S_Sigma_N_Al = -2.525934 ; V_Sstar_Sstar_Sigma_N_Al = -4.620393 ; V_S_Sstar_Sigma_N_Al = -1.790666 ; V_S_P_Sigma_N_Al = 3.763585 ; V_Sstar_P_Sigma_N_Al = 3.945346 ; V_S_D_Sigma_N_Al = -3.666929 ; V_Sstar_D_Sigma_N_Al = -2.236688 ; V_P_P_Sigma_N_Al = 3.995932 ; V_P_P_Pi_N_Al = -1.240010 ; V_P_D_Sigma_N_Al = -2.258100 ; V_P_D_Pi_N_Al = 2.612545 ; V_D_D_Sigma_N_Al = -0.878338 ; V_D_D_Pi_N_Al = 6.557895 ; V_D_D_Delta_N_Al = -4.282399 ; V_Sstar_S_Sigma_Al_N = -1.790666 ; V_P_S_Sigma_Al_N = 3.763585 ; V_P_Sstar_Sigma_Al_N = 3.945346 ; V_D_S_Sigma_Al_N = -3.666929 ; V_D_Sstar_Sigma_Al_N = -2.236688 ; V_D_P_Sigma_Al_N = -2.258100 ; V_D_P_Pi_Al_N = 2.612545 ; strain_exponent_V_S_S_Sigma_N_Al = 3.527699 ; strain_exponent_V_Sstar_Sstar_Sigma_N_Al = 2.000000 ; strain_exponent_V_S_Sstar_Sigma_N_Al = 1.138613 ; strain_exponent_V_S_P_Sigma_N_Al = 4.717034 ; strain_exponent_V_Sstar_P_Sigma_N_Al = 1.417944 ; strain_exponent_V_S_D_Sigma_N_Al = 1.085611 ; strain_exponent_V_Sstar_D_Sigma_N_Al = 5.444235 ; strain_exponent_V_P_P_Sigma_N_Al = 3.497428 ; strain_exponent_V_P_P_Pi_N_Al = 2.515368 ; strain_exponent_V_P_D_Sigma_N_Al = 2.185135 ; strain_exponent_V_P_D_Pi_N_Al = 0.992731 ; strain_exponent_V_D_D_Sigma_N_Al = 2.000000 ; strain_exponent_V_D_D_Pi_N_Al = 2.000000 ; strain_exponent_V_D_D_Delta_N_Al = 2.000000 ; strain_exponent_V_Sstar_S_Sigma_Al_N = 1.138613 ; strain_exponent_V_P_S_Sigma_Al_N = 4.717034 ; strain_exponent_V_P_Sstar_Sigma_Al_N = 1.417944 ; strain_exponent_V_D_S_Sigma_Al_N = 1.085611 ; strain_exponent_V_D_Sstar_Sigma_Al_N = 5.444235 ; strain_exponent_V_D_P_Sigma_Al_N = 2.185135 ; strain_exponent_V_D_P_Pi_Al_N = 0.992731 ; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_N = -0; V_S_Sstar_Sigma_H_N = -0; V_S_Sstar_Sigma_H_Al = -0; V_Sstar_S_Sigma_N_H = -0; V_Sstar_S_Sigma_Al_H = -0; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_N = 0; strain_constant_C_S_S_Al_N = 0; strain_constant_C_Sstar_S_Al_N = 0; strain_constant_C_S_Sstar_Al_N = 0; strain_constant_C_S_P_N_Al = 0; strain_constant_C_S_P_Al_N = 0; strain_constant_C_Sstar_P_N_Al = 0; strain_constant_C_Sstar_P_Al_N = 0; strain_constant_C_S_D_N_Al = 0; strain_constant_C_S_D_Al_N = 0; strain_constant_C_Sstar_D_N_Al = 0; strain_constant_C_Sstar_D_Al_N = 0; strain_constant_C_P_P_Al_N = 0; strain_constant_C_P_D_Al_N = 0; strain_constant_C_P_D_N_Al = 0; strain_constant_C_D_D_Al_N = 0; } // param_Yaohua } // sp3d5sstar_SO group sp3 { group param_Schulz { param_ref = "Schulz et.al, arXiv:1310.3947, parameters are in ref.15"; rule[E_$param$_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga_N; rule[$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; VBO = GaN:Bands:TB:sp3:param_Schulz:VBO - 0.8; VBO_ref = "Vurgaftman 2001"; E_S_N = -10.20 + VBO; E_Px_N = 0.66 + VBO; E_Py_N = 0.66 + VBO; E_Pz_N = 0.92 + VBO; E_S_Al = 2.25 + VBO; E_Px_Al = 11.08 + VBO; E_Py_Al = 11.08 + VBO; E_Pz_Al = 11.08 + VBO; V_S_S = -8.11; V_X_X = 3.20; V_X_Y = 5.63; V_S_P_N_Al = 3.04; V_S_P_Al_N = 10.31; // conversion xyz->sp V_S_S_Sigma_N_Al = V_S_S / 4; V_S_S_Sigma_Al_N = V_S_S / 4; V_S_P_Sigma_Al_N = (3^0.5)/4 * V_S_P_Al_N; V_S_P_Sigma_N_Al = (3^0.5)/4 * V_S_P_N_Al; V_P_P_Sigma_N_Al = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_N_Al = (V_X_X - V_X_Y) / 4; V_P_P_Sigma_Al_N = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_Al_N = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Al = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_N_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_N = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_N = defaults:global_passivation_parameter * sqrt(3); strain_exponent_V_S_S_Sigma_Al_N = 3.55; strain_exponent_V_S_P_Sigma_Al_N = 4.71; strain_exponent_V_S_P_Sigma_N_Al = 4.71; strain_exponent_V_Sstar_S_Sigma_Al_N = 1.05; strain_exponent_V_S_Sstar_Sigma_Al_N = 1.05; strain_exponent_V_Sstar_Sstar_Sigma_Al_N = 0; strain_exponent_V_S_D_Sigma_Al_N = 1.12; strain_exponent_V_S_D_Sigma_N_Al = 1.12; strain_exponent_V_P_P_Sigma_Al_N = 3.56; strain_exponent_V_P_P_Pi_Al_N = 2.25; strain_exponent_V_Sstar_P_Sigma_N_Al = 1.36; strain_exponent_V_Sstar_P_Sigma_Al_N = 1.36; strain_exponent_V_Sstar_D_Sigma_Al_N = 4.70; strain_exponent_V_Sstar_D_Sigma_N_Al = 4.70; strain_exponent_V_P_D_Sigma_Al_N = 2.02; strain_exponent_V_P_D_Sigma_N_Al = 2.02; strain_exponent_V_P_D_Pi_Al_N = 1.05; strain_exponent_V_P_D_Pi_N_Al = 1.05; strain_exponent_V_D_D_Sigma_Al_N = 2.00; strain_exponent_V_D_D_Pi_Al_N = 2.00; strain_exponent_V_D_D_Delta_Al_N = 2.00; Energy_shift = 27.0; strain_constant_C_Sstar_Sstar_Al_N = 0; strain_constant_C_S_S_Al_N = 0; strain_constant_C_Sstar_S_Al_N = 0; strain_constant_C_S_Sstar_Al_N = 0; strain_constant_C_S_P_N_Al = 0; strain_constant_C_S_P_Al_N = 0; strain_constant_C_Sstar_P_N_Al = 0; strain_constant_C_Sstar_P_Al_N = 0; strain_constant_C_S_D_N_Al = 0; strain_constant_C_S_D_Al_N = 0; strain_constant_C_Sstar_D_N_Al = 0; strain_constant_C_Sstar_D_Al_N = 0; strain_constant_C_P_P_Al_N = 0; strain_constant_C_P_D_Al_N = 0; strain_constant_C_P_D_N_Al = 0; strain_constant_C_D_D_Al_N = 0; }//Schulz }//sp3 group Bands_kp8 { crystal_def = "wz"; Ev = -0.6656; Eg = 6.00; delta1 = -0.227; delta2 = 0.012; delta3 = 0.012; SO_Coupling = 0.036; tr_eff_mass = 0.32; long_eff_mass = 0.3; A1 = -3.86; A2 = -0.25; A3 = 3.58; A4 = -1.32; A5 = -1.47; A6 = -1.64; A7 = 0.0; ac1 = -4.6; ac2 = -4.6; D1 = -2.9; D2 = 4.9; D3 = 9.4; D4 = -4.0; D5 = -3.3; D6 = -2.7; } } // TB } // Bands } group NaCl { group Lattice { a_lattice = 0.472; cation = "Na"; anion = "Cl"; } } group CsCl { group Lattice { a_lattice = 0.4125; cation = "Cs"; anion = "Cl"; } } group SmSe { group Lattice { crystal_structure = "sodiumchloride"; a_lattice = 0.620; cation = "Sm"; anion = "Se"; element = SmSe; a_lattice_unit = nm; coordination_sphere_radius = 0.438; } group Bands { group TB { group sp3 { param_set = param_Yaohua; group param_Yaohua{ VBO = 0; E_S_Sm = 1; E_Py_Sm = 1; E_Pz_Sm = 1; E_Px_Sm = 1 + VBO; E_S_Se = 1; E_Py_Se = 1; E_Pz_Se = 1; E_Px_Se = 1 + VBO; V_S_S_Sigma_Se_Sm = 1; V_S_P_Sigma_Se_Sm = 1; V_S_P_Sigma_Sm_Se = 1; V_P_P_Sigma_Se_Sm = 1; V_P_P_Pi_Se_Sm = 1; Energy_shift = 0; strain_constant_C_S_S_Se_Sm = 0; strain_constant_C_S_P_Se_Sm = 0; strain_constant_C_S_P_Sm_Se = 0; strain_constant_C_P_P_Se_Sm = 0; } } group sp3d5 { param_set = param_Yaohua; group param_Yaohua{ VBO = 0; E_S_Sm = 1; E_Py_Sm = 1; E_Pz_Sm = 1; E_Px_Sm = 1 + VBO; E_S_Se = 1; E_Py_Se = 1; E_Pz_Se = 1; E_Px_Se = 1 + VBO; E_Dxy_Sm = (2*28.6862+29.9039)/3 + VBO; E_Dyz_Sm = (28.6862+2*29.9039)/3 + VBO; E_Dz2_Sm = 29.9039 + VBO; E_Dxz_Sm = (28.6862+2*29.9039)/3 + VBO; E_Dx2~y2_Sm = (2*28.6862+29.9039)/3 + VBO; E_Dxy_Se = (2*28.6862+29.9039)/3 + VBO; E_Dyz_Se = (28.6862+2*29.9039)/3 + VBO; E_Dz2_Se = 29.9039 + VBO; E_Dxz_Se = (28.6862+2*29.9039)/3 + VBO; E_Dx2~y2_Se = (2*28.6862+29.9039)/3 + VBO; V_S_S_Sigma_Se_Sm = 1; V_S_P_Sigma_Se_Sm = 1; V_S_P_Sigma_Sm_Se = 1; V_P_P_Sigma_Se_Sm = 1; V_P_P_Pi_Se_Sm = 1; // additional for d5 V_S_D_Sigma_Se_Sm = 1; V_P_D_Sigma_Se_Sm = 1; V_P_D_Pi_Se_Sm = 1; V_S_D_Sigma_Sm_Se = 1; V_P_D_Sigma_Sm_Se = 1; V_P_D_Pi_Sm_Se = 1; V_D_D_Sigma_Se_Sm = 1; V_D_D_Pi_Se_Sm = 1; V_D_D_Delta_Se_Sm = 1; Energy_shift = 0; strain_constant_C_S_S_Se_Sm = 0; strain_constant_C_S_P_Se_Sm = 0; strain_constant_C_S_P_Sm_Se = 0; strain_constant_C_P_P_Se_Sm = 0; // additional for d5 strain_constant_C_S_D_Se_Sm = 0; strain_constant_C_P_D_Se_Sm = 0; strain_constant_C_S_D_Sm_Se = 0; strain_constant_C_P_D_Sm_Se = 0; strain_constant_C_D_D_Se_Sm = 0; } } group sp3d5f7sstar_SO { param_set = param_Yaohua; group param_Yaohua{ VBO = -6.3; E_S_Se = -8.2759 + VBO; E_Py_Se = 4.5037 + VBO; E_Pz_Se = 4.5037 + VBO; E_Px_Se = 4.5037 + VBO; E_Sstar_Se = 31.833 + VBO; E_Dxy_Se = 17.0862 + VBO; E_Dyz_Se = 17.0862 + VBO; E_Dz2_Se = 17.0862 + VBO; E_Dxz_Se = 17.0862 + VBO; E_Dx2~y2_Se = 17.0862 + VBO; E_Fx[x2~3y2]_Se = 40+ VBO; E_Fy[3x2~y2]_Se = 40+ VBO; E_Fxyz_Se = 40+ VBO; E_Fyz2_Se = 40+ VBO; E_Fz3_Se = 40+ VBO; E_Fxz2_Se = 40+ VBO; E_Fz[x2~y2]_Se = 40+ VBO; SO_S_Se = 0; SO_P_Se = 0.3596; SO_D_Se = 0.01737; SO_F_Se = 0; // s s* and p // anion V_S_S_Sigma_Se_Sm = -0.0004; V_Sstar_Sstar_Sigma_Se_Sm = -0.1322; V_S_Sstar_Sigma_Se_Sm = -0.0032; V_S_P_Sigma_Se_Sm = 0.12528; V_Sstar_P_Sigma_Se_Sm = 0.17228; V_S_D_Sigma_Se_Sm = -1.7075; V_Sstar_D_Sigma_Se_Sm = -0.0491; V_S_F_Sigma_Se_Sm = 0.0; V_Sstar_F_Sigma_Se_Sm = 0.0002; V_P_P_Sigma_Se_Sm = 0.1303; V_P_P_Pi_Se_Sm = -0.1327; V_P_D_Sigma_Se_Sm = -0.9277; V_P_D_Pi_Se_Sm = 0.5612; V_P_F_Sigma_Se_Sm = -0.2103; V_P_F_Pi_Se_Sm = 0.2057; // additional for d5 V_D_D_Sigma_Se_Sm = -0.5868; V_D_D_Pi_Se_Sm = 0.1155; V_D_D_Delta_Se_Sm = -0.0941; V_D_F_Sigma_Se_Sm =-0.0016; V_D_F_Pi_Se_Sm = 0.00057; V_D_F_Delta_Se_Sm = -0.00057; V_F_F_Sigma_Se_Sm = 0; V_F_F_Pi_Se_Sm = 0; V_F_F_Delta_Se_Sm = 0; V_F_F_Phi_Se_Sm = 0; // cation E_S_Sm = 40 + VBO; E_Py_Sm = 20.3965 + VBO; E_Pz_Sm = 20.3965 + VBO; E_Px_Sm = 20.3965 + VBO; E_Sstar_Sm = 10.8763 + VBO; E_Dxy_Sm = 10.0278 + VBO; E_Dyz_Sm = 10.0278 + VBO; E_Dz2_Sm = 10.0278 + VBO; E_Dxz_Sm = 10.0278 + VBO; E_Dx2~y2_Sm = 10.0278 + VBO; E_Fx[x2~3y2]_Sm = 9.937 + VBO; E_Fy[3x2~y2]_Sm = 9.937 + VBO; E_Fxyz_Sm = 9.937 + VBO; E_Fyz2_Sm = 9.937 + VBO; E_Fz3_Sm = 9.937 + VBO; E_Fxz2_Sm = 9.937 + VBO; E_Fz[x2~y2]_Sm = 9.937 + VBO; SO_S_Sm = 0; SO_P_Sm = 0.0046; SO_D_Sm = 0.0774; SO_F_Sm = 2.0713; V_Sstar_S_Sigma_Se_Sm = 0; V_S_P_Sigma_Sm_Se = 0; V_Sstar_P_Sigma_Sm_Se = 0.6783; V_S_D_Sigma_Sm_Se = 0; V_Sstar_D_Sigma_Sm_Se = -0.011; V_S_F_Sigma_Sm_Se = 0; V_Sstar_F_Sigma_Sm_Se = 0; V_P_D_Sigma_Sm_Se = -0.9927; V_P_D_Pi_Sm_Se = 0.8398; V_P_F_Sigma_Sm_Se = 0; V_P_F_Pi_Sm_Se = 0; V_D_F_Sigma_Sm_Se = 0; V_D_F_Pi_Sm_Se = 0; V_D_F_Delta_Sm_Se = 0; // strain s s* p Energy_shift = 0; strain_constant_C_S_S_Se_Sm = 0; strain_constant_C_S_P_Se_Sm = 0; strain_constant_C_P_P_Se_Sm = 0; strain_constant_C_S_D_Se_Sm = 0; strain_constant_C_P_D_Se_Sm = 0; strain_constant_C_S_P_Sm_Se = 0; strain_constant_C_S_D_Sm_Se = 0; strain_constant_C_P_D_Sm_Se = 0; strain_constant_C_D_D_Se_Sm = 0; strain_constant_C_S_F_Se_Sm = 0; strain_constant_C_P_F_Se_Sm = 0; strain_constant_C_S_F_Sm_Se = 0; strain_constant_C_P_F_Sm_Se = 0; strain_constant_C_F_F_Se_Sm = 0; strain_constant_C_D_F_Se_Sm = 0; strain_constant_C_D_F_Sm_Se = 0; // 2NN V_S_S_Sigma_Se_Se = -0.0055; V_Sstar_Sstar_Sigma_Se_Se = -0.0067; V_S_Sstar_Sigma_Se_Se = -0.1170; V_Sstar_S_Sigma_Se_Se = -0.1170; V_S_P_Sigma_Se_Se = 0.1835; V_Sstar_P_Sigma_Se_Se = 0.1495; V_S_D_Sigma_Se_Se = -0.0013; V_Sstar_D_Sigma_Se_Se = -0.0078; V_S_F_Sigma_Se_Se = 0; V_Sstar_F_Sigma_Se_Se = 0; V_P_P_Sigma_Se_Se = 0.2160; V_P_P_Pi_Se_Se = -0.0356; V_P_D_Sigma_Se_Se = -0.1522; V_P_D_Pi_Se_Se = 0.3058; V_P_F_Sigma_Se_Se = 0; V_P_F_Pi_Se_Se = 0; V_D_D_Sigma_Se_Se = -0.1887; V_D_D_Pi_Se_Se = 0.3467; V_D_D_Delta_Se_Se = -0.1746; V_D_F_Sigma_Se_Se = 0; V_D_F_Pi_Se_Se = 0; V_D_F_Delta_Se_Se = 0; V_F_F_Sigma_Se_Se = 0; V_F_F_Pi_Se_Se = 0; V_F_F_Delta_Se_Se = 0; V_F_F_Phi_Se_Se = 0; V_S_S_Sigma_Sm_Sm = 0.0001; V_Sstar_Sstar_Sigma_Sm_Sm = -0.2460; V_S_Sstar_Sigma_Sm_Sm = 0; V_Sstar_S_Sigma_Sm_Sm = 0; V_S_P_Sigma_Sm_Sm = 0.0007; V_Sstar_P_Sigma_Sm_Sm = 0.0711; V_S_D_Sigma_Sm_Sm = 0; V_Sstar_D_Sigma_Sm_Sm = -0.0033; V_S_F_Sigma_Sm_Sm = 0; V_Sstar_F_Sigma_Sm_Sm = 0.0012; V_P_P_Sigma_Sm_Sm = 1.0360; V_P_P_Pi_Sm_Sm = -0.1693; V_P_D_Sigma_Sm_Sm = -0.2101; V_P_D_Pi_Sm_Sm = 0.0610; V_P_F_Sigma_Sm_Sm =-0.0026; V_P_F_Pi_Sm_Sm = 0.0008; V_D_D_Sigma_Sm_Sm = -0.7969; V_D_D_Pi_Sm_Sm = 0.2866; V_D_D_Delta_Sm_Sm = -0.0767; V_D_F_Sigma_Sm_Sm =-0.0295; V_D_F_Pi_Sm_Sm = 0.0028; V_D_F_Delta_Sm_Sm =-0.0416; V_F_F_Sigma_Sm_Sm = 0; V_F_F_Pi_Sm_Sm = 0; V_F_F_Delta_Sm_Sm = 0; V_F_F_Phi_Sm_Sm = 0; strain_constant_C_S_S_Sm_Sm = 0; strain_constant_C_S_P_Sm_Sm = 0; strain_constant_C_S_D_Sm_Sm = 0; strain_constant_C_S_F_Sm_Sm = 0; strain_constant_C_P_P_Sm_Sm = 0; strain_constant_C_P_D_Sm_Sm = 0; strain_constant_C_P_F_Sm_Sm = 0; strain_constant_C_D_D_Sm_Sm = 0; strain_constant_C_D_F_Sm_Sm = 0; strain_constant_C_F_F_Sm_Sm = 0; strain_constant_C_S_S_Se_Se = 0; strain_constant_C_S_P_Se_Se = 0; strain_constant_C_S_D_Se_Se = 0; strain_constant_C_S_F_Se_Se = 0; strain_constant_C_P_P_Se_Se = 0; strain_constant_C_P_D_Se_Se = 0; strain_constant_C_P_F_Se_Se = 0; strain_constant_C_D_D_Se_Se = 0; strain_constant_C_D_F_Se_Se = 0; strain_constant_C_F_F_Se_Se = 0; V_S_S_Sigma_Sm_H = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_H_Sm = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Sm = defaults:global_passivation_parameter * sqrt(3); V_S_P_Sigma_Sm_H = 10 * sqrt(3); V_S_S_Sigma_H_Se = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Se = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_Se = -0; V_S_Sstar_Sigma_H_Sm = -0; V_Sstar_S_Sigma_Sm_H = -0; V_Sstar_S_Sigma_Se_H = -0; V_S_D_Sigma_H_Sm = 0; V_S_F_Sigma_H_Sm = 0; V_S_D_Sigma_H_Se = 0; V_S_F_Sigma_H_Se = 0; } } } } } group TmTe { group Lattice { crystal_structure = "sodiumchloride"; a_lattice = 0.6358; cation = "Tm"; anion = "Te"; param_ref = "Prafulla K. Jha, Solid State Communications 126 (2003) 159-162 & P. Wachter, F. Bommeli, M. Filzmoser, Solid State Commun. 108 (1998) 641"; } } /////////////////////// // TERNARY MATERIALS // /////////////////////// /////////////////////// // TERNARY ARSENIDES // /////////////////////// group InGaP { TPK_vca = true; alloy = true; In = x; default_rule = (InGaP:x) *( InP:$subgroup$$param$ ) + (1.0 - InGaP:x) * (GaP:$subgroup$$param$); group Lattice { atom_list = "(InGa,P)"; cation = "InGa"; anion = "P"; //all_cations = "(In,Ga)"; //all_anions = "(P)"; InGa_component = "(In,Ga)"; P_component = "(P)"; //H_component = "(H)"; InGa_mole_fraction = "(0.5,0.5)"; P_mole_fraction = "(1.0)"; //H_mole_fraction = "(1.0)"; x_cation = 0.5; x_anion = 0.5; crystal_structure = "zincblende"; In_mass = 114.818; Ga_mass = 69.723; P_mass = 30.973; x_cation = "(0.5,0.5)"; x_anion = "(1)"; group Random { cation = "(In,Ga)"; anion = "(P)"; } } group Bands { group TB { param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain { atom_list = "(InGa,P)"; bond_pair = "[(InGa,P),(P,InGa)]"; E_S_Ga = -9.268948 + VBO; E_Px_Ga = -2.621367 + VBO; E_Py_Ga = -2.621367 + VBO; E_Pz_Ga = -2.621367 + VBO; E_Sstar_Ga = 4.568518 + VBO; E_Dz2_Ga = 3.450770 + VBO; E_Dxz_Ga = 3.450770 + VBO; E_Dyz_Ga = 3.450770 + VBO; E_Dxy_Ga = 3.450770 + VBO; E_Dx2~y2_Ga = 3.450770 + VBO; SO_P_Ga = 0.0; //0.073189 ; SO_D_Ga = 0.000000 ; SO_S_Ga = 0.000000 ; VBO = 0.0; E_S_In = -7.640490 + VBO; E_Px_In = -0.338501 + VBO; E_Py_In = -0.338501 + VBO; E_Pz_In = -0.338501 + VBO; E_Sstar_In = 3.454740 + VBO; E_Dz2_In = 4.760218 + VBO; E_Dxz_In = 4.760218 + VBO; E_Dyz_In = 4.760218 + VBO; E_Dxy_In = 4.760218 + VBO; E_Dx2~y2_In = 4.760218 + VBO; SO_P_In = 0.212062 ; SO_D_In = 0.000000 ; SO_S_In = 0.000000 ; E_S_P = -13.000631 + VBO; E_Px_P = -3.366918 + VBO; E_Py_P = -3.366918 + VBO; E_Pz_P = -3.366918 + VBO; E_Sstar_P = -0.607710 + VBO; E_Dz2_P = 2.641318 + VBO; E_Dxz_P = 2.641318 + VBO; E_Dyz_P = 2.641318 + VBO; E_Dxy_P = 2.641318 + VBO; E_Dx2~y2_P = 2.641318 + VBO; SO_P_P = 0.070894 ; SO_D_P = 0.000000 ; SO_S_P = 0.000000 ; passivation_potential = 100; V_S_S_Sigma_InGa_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_InGa = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_InGa = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_InGa = -0; V_S_S_Sigma_P_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_P = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_P = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_P = -0; V_Sstar_S_Sigma_P_H = -0; V_Sstar_S_Sigma_InGa_H = -0; V_S_Sstar_Sigma_H_P = -0; V_S_Sstar_Sigma_H_InGa = -0; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Ga = -0; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_In = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_In = -0; } } } } group InGaAs { //alloy = true; //In = x; //default_rule = (InGaAs:x) *( InAs:$subgroup$$param$ ) + (1.0 - InGaAs:x) * (GaAs:$subgroup$$param$); //group Lattice //{ // cation = "InGa"; // anion = "As"; // crystal_structure = "zincblende"; // In_mass = 114.818; // Ga_mass = 69.723; // As_mass = 74.9216; // group Random // { // cation = "(In,Ga)"; // } //} alloy = true; Ga = 0.5; #GaInAs:x; In = 0.5; #1.0-Ga; x = 0.5; default_rule =(InGaAs:x)*(InAs:$subgroup$$param$)+(1.0 - InGaAs:x)*(GaAs:$subgroup$$param$); group Lattice { a_lattice = (InGaAs:x)*(InAs:Lattice:a_lattice) + (1.0-InGaAs:x)*(GaAs:Lattice:a_lattice); atom_list = "(InGa,As)"; cation = "InGa"; anion = "As"; InGa_component = "(In,Ga)"; As_component = "(As)"; InGa_mole_fraction = "(0.5,0.5)"; As_mole_fraction = "(1.0)"; crystal_structure = "zincblende"; In_mass = 114.818; Ga_mass = 69.723; As_mass = 74.9216; group Random { cation = "(In,Ga)"; anion = "(As)"; } } group Bands { group TB { param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain { atom_list = "(InGa,As)"; bond_pair = "[(InGa,As),(As,InGa)]"; rule[E_$param$_As] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_As; #In * InAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_As + # Ga * GaAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_As; rule[E_$param$_Ga] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_Ga; rule[E_$param$_In] = InAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_In; rule[SO_$param$_Ga] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:SO_$param1$_Ga; rule[SO_$param$_As] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:SO_$param1$_As; rule[SO_$param$_In] = InAs:Bands:TB:param_YaohuaTan_TPK_strain:SO_$param1$_In; passivation_potential = 100; V_S_S_Sigma_InGa_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_InGa = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_InGa = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_InGa = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_As = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_InGa_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_InGa = -0; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Ga = -0; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_In = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_In = -0; } } } } /* group InAlAs { alloy = true; In = x; default_rule = (InAlAs:x) *( InAs:$subgroup$$param$ ) + (1.0 - InAlAs:x) * (AlAs:$subgroup$$param$); group Lattice { cation = "InAl"; anion = "As"; crystal_structure = "zincblende"; group Random { cation = "(In,Al)"; } } } */ group AlGaAs { alloy = true; //x must be set from outside Al = x; default_rule = (AlGaAs:x) * (AlAs:$subgroup$$param$) + (1.0 - AlGaAs:x)*(GaAs:$subgroup$$param$); group Lattice { variables = "Al Phys:Tkel"; Al = AlGaAs:Al; a_lattice = (1.0-Al) * GaAs:Lattice:a_lattice + Al * AlAs:Lattice:a_lattice; epsilon_dc = (1.0-Al) * GaAs:Lattice:epsilon_dc + Al * AlAs:Lattice:epsilon_dc + 0.23; bond_length_Ga_As = GaAs:Lattice:bond_length_Ga_As; bond_length_As_Ga = GaAs:Lattice:bond_length_As_Ga; bond_length_Al_As = AlAs:Lattice:bond_length_Al_As; bond_length_As_Al = AlAs:Lattice:bond_length_As_Al; cation = "AlGa"; anion = "As"; //Samik added parameters here. strain_alpha_Ga_As = GaAs:Lattice:strain_alpha_Ga_As ; strain_alpha_As_Ga = strain_alpha_Ga_As; strain_beta_As_Ga_Ga=GaAs:Lattice:strain_beta_As_Ga_Ga; strain_beta_Ga_As_As = GaAs:Lattice:strain_beta_Ga_As_As; strain_beta_As_Ga_Ga = GaAs:Lattice:strain_beta_As_Ga_Ga; strain_alpha_As_Al = AlAs:Lattice:strain_alpha_As_Al; strain_alpha_Al_As = strain_alpha_As_Al; strain_beta_As_Al_Al = AlAs:Lattice:strain_beta_As_Al_Al; strain_beta_Al_As_As = AlAs:Lattice:strain_beta_Al_As_As; strain_beta_As_Ga_Al= sqrt(AlAs:Lattice:strain_beta_Al_As_As * GaAs:Lattice:strain_beta_Ga_As_As); strain_beta_As_Al_Ga= strain_beta_As_Ga_Al; Al_mass = 26.98; As_mass = 74.9216; Ga_mass = 69.723; /* Samik: Commented out previous strain parameters for VCA AlGaAs strain_alpha = Al*AlAs:Lattice:strain_alpha + (1.0-Al)*GaAs:Lattice:strain_alpha; strain_beta = Al*AlAs:Lattice:strain_beta + (1.0-Al)*GaAs:Lattice:strain_beta; strain_beta_GaAl = strain_beta; strain_beta_As = strain_beta; strain_gamma = Al*AlAs:Lattice:strain_gamma + (1.0-Al)*GaAs:Lattice:strain_gamma; strain_delta = Al*AlAs:Lattice:strain_delta + (1.0-Al)*GaAs:Lattice:strain_delta; strain_cross_stretch_GaAl = Al*AlAs:Lattice:strain_cross_stretch_Al + (1.0-Al)*GaAs:Lattice:strain_cross_stretch_Ga; strain_cross_stretch_As = Al*AlAs:Lattice:strain_cross_stretch_As + (1.0-Al)*GaAs:Lattice:strain_cross_stretch_As; strain_stretch_bend_GaAl = Al*AlAs:Lattice:strain_stretch_bend_Al + (1.0-Al)*GaAs:Lattice:strain_stretch_bend_Ga; strain_stretch_bend_As = Al*AlAs:Lattice:strain_stretch_bend_As + (1.0-Al)*GaAs:Lattice:strain_stretch_bend_As; strain_nu = Al*AlAs:Lattice:strain_nu + (1.0-Al)*GaAs:Lattice:strain_nu; */ crystal_structure = "zincblende"; group Random { cation = "(Al,Ga)"; } } group Bands { group BandEdge { variables = "Al Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlGaAs:Al; Ga = 1-Al; Ev = Ga*GaAs:Bands:BandEdge:Ev + Al*AlAs:Bands:BandEdge:Ev; Ec = Ev + Eg; Eg = if_else(Eg_Gamma < Eg_X,Eg_Gamma, Eg_X) ; // necessary to get TB:s parameters to read correct values... //mstar_c_dos = (1.0-Al) * GaAs:Bands:BandEdge:mstar_c_dos + Al * AlAs:Bands:BandEdge:mstar_c_dos; mstar_c_dos = GaAs:Bands:BandEdge:mstar_c_dos; //mstar_c_dos = 0.155125; mstar_v_dos = GaAs:Bands:BandEdge:mstar_v_dos; // CB at Gamma-point //Eg_Gamma = 1.424+1.594*Al-(-0.127+1.310*Al)*Al*Ga+0.086*(300.0-Phys:Tkel)/(300.0-77.0); //Eg_Gamma_ref = "Adachi 85"; Eg_Gamma = Ga*GaAs:Bands:BandEdge:Eg_Gamma + Al*AlAs:Bands:BandEdge:Eg_Gamma + Ga*Al*(-0.127+1.310*Al); Eg_Gamma_ref = "Vurgaftman 2001"; Ec_Gamma = AlAs:Bands:BandEdge:Qc*(Eg_Gamma-GaAs:Bands:BandEdge:Eg_Gamma) + GaAs:Bands:BandEdge:Eg_Gamma; Ec_Gamma_ref = "Reference by ratio Qc"; ml_Gamma = Al*AlAs:Bands:BandEdge:ml_Gamma + Ga*GaAs:Bands:BandEdge:ml_Gamma; Vx_alloy_Gamma = (AlAs:Bands:BandEdge:Ec_Gamma - GaAs:Bands:BandEdge:Ec_Gamma)^2*Al*Ga; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // heavy hole Ev_hh = Ec_Gamma - Eg_Gamma; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(AlAs:Bands:BandEdge:Ev_hh-GaAs:Bands:BandEdge:Ev_hh))^2*Al*Ga; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev_hh; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(AlAs:Bands:BandEdge:Ev_lh - GaAs:Bands:BandEdge:Ev_lh))^2*Al*Ga; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = Ga*GaAs:Bands:BandEdge:Ev_so + Al*AlAs:Bands:BandEdge:Ev_so; Ev_so_ref = "Adachi 85"; Vx_alloy_so = (abs(AlAs:Bands:BandEdge:Ev_so - GaAs:Bands:BandEdge:Ev_so))^2*Al*Ga; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at L-point Ec_L = Ga*GaAs:Bands:BandEdge:Ec_L + Al*AlAs:Bands:BandEdge:Ec_L - 0.055*Al*Ga; Ec_L_ref = "Adachi 85"; Eg_L = Ec_L - Ev_hh; Eg_L_ref = "def"; // CB at X-point //Ec_X = Ga*GaAs:Bands:BandEdge:Ec_X + Al*AlAs:Bands:BandEdge:Ec_X - 0.245*Al*Ga; //Ec_X_ref = "Adachi 85"; //Eg_X = Ec_X - Ev_hh; //Eg_X_ref = "def"; Eg_X = Ga*GaAs:Bands:BandEdge:Ec_X + Al*AlAs:Bands:BandEdge:Ec_X + 0.055*Al*Ga; Eg_X_ref = "Vurgaftman 2001"; } group TB { group s { group cubic { V_S_S_Sigma_AlGaAs_AlGaAs = -Phys:hbar*Phys:hbar / (2*AlGaAs:Lattice:a_lattice*AlGaAs:Lattice:a_lattice*AlGaAs:Bands:BandEdge:mstar_c_dos*Phys:me0); E_S_AlGaAs = -6.0*V_S_S_Sigma_AlGaAs_AlGaAs + AlGaAs:Bands:BandEdge:Ec; V_S_S_Sigma_AlGaAs_Si = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_AlGaAs_Ge = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_AlGaAs_SiO2 = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_AlGaAs_GaAs = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_AlGaAs_InAs = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_AlGaAs = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_AlGaAs_GaP = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_AlGaAs_InP = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlGaAs_AlP = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_AlGaAs_GaSb = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlGaAs_AlSb = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_AlGaAs_InSb = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_In53GaAs = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); V_S_S_Sigma_AlGaAs_In52AlAs = 0.5*(V_S_S_Sigma_AlGaAs_AlGaAs + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); V_S_S_Sigma_AlGaAs_H = -10; passivation_potential = 125; } param_set = cubic; } group cb_vb { variables = "Al Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlGaAs:Bands:BandEdge:Ec_Gamma; param2 = AlGaAs:Bands:BandEdge:ml_Gamma; param3 = AlGaAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlGaAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); C_E_k_001 = mb_E_k_001(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_011 = mb_E_k_011(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_111 = mb_E_k_111(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; mlong_kz = mb_mlong_k(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz = mb_mtran_k(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_011 = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_111 = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); } group Bands_10_so { variables = "Al kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = wininterp(Al,0.00,0.30,GaAs:Bands:TB:Bands_10_so:param,Al0_30GaAs:Bands:TB:Bands_10_so:param)+wininterp(Al,0.30,0.35,Al0_30GaAs:Bands:TB:Bands_10_so:param,Al0_35GaAs:Bands:TB:Bands_10_so:param)+wininterp(Al,0.35,0.40,Al0_35GaAs:Bands:TB:Bands_10_so:param,Al0_40GaAs:Bands:TB:Bands_10_so:param)+wininterp(Al,0.40,1.00,Al0_40GaAs:Bands:TB:Bands_10_so:param,AlAs:Bands:TB:Bands_10_so:param)+delta(1.0-Al)*AlAs:Bands:TB:Bands_10_so:param; Ev_offset = wininterp(Al,0.00,0.30,GaAs:Bands:TB:Bands_10_so:Ev_offset,Al0_30GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(Al,0.30,0.35,Al0_30GaAs:Bands:TB:Bands_10_so:Ev_offset,Al0_35GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(Al,0.35,0.40,Al0_35GaAs:Bands:TB:Bands_10_so:Ev_offset,Al0_40GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(Al,0.40,1.00,Al0_40GaAs:Bands:TB:Bands_10_so:Ev_offset,AlAs:Bands:TB:Bands_10_so:Ev_offset)+delta(1.0-Al)*AlAs:Bands:TB:Bands_10_so:Ev_offset; par_BandEdge = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; mlong_kz = mb_mlong_k(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz = mb_mtran_k(param,Ev_offset,par_BandEdge,kz,par_mass); C_E_k_001 = mb_E_k_001(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_011 = mb_E_k_011(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_111 = mb_E_k_111(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); mlong_kz_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_011 = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_111 = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_SO { variables = "Al kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } group param_NEMO1D { param_ref = "???"; Al = AlGaAs:Al; Ga = 1.0-Al; //VBO = -0.53; //VBO_ref = "Vurgaftman 2001"; //VBO = 0.0; E_S_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_S_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_S_As; E_Px_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Px_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Px_As; E_Py_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Py_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Py_As; E_Pz_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Pz_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Pz_As; E_Sstar_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Sstar_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Sstar_As; SO_S_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_S_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_S_As; SO_P_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_P_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_P_As; E_S_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_S_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_S_Al; E_Px_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Px_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Px_Al; E_Py_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Py_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Py_Al; E_Pz_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Pz_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Pz_Al; E_Sstar_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Sstar_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:E_Sstar_Al; SO_S_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_S_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_S_Al; SO_P_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_P_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:SO_P_Al; V_S_S = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_S + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_S; V_X_X = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_X_X + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_X_X; V_X_Y = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_X_Y + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_X_Y; V_S_P_As_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_P_As_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_P_As_Al; V_S_P_AlGa_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_P_Ga_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_S_P_Al_As; V_Sstar_P_As_AlGa = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_P_As_Ga + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_P_As_Al; V_Sstar_P_AlGa_As = Ga*GaAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_P_Ga_As + Al*AlAs:Bands:TB:sp3sstar_SO:param_NEMO1D:V_Sstar_P_Al_As; // conversion xyz->sp V_S_S_Sigma_AlGa_As = V_S_S / 4; V_S_P_Sigma_AlGa_As = 3^0.5/4 * V_S_P_AlGa_As; V_S_P_Sigma_As_AlGa = 3^0.5/4 * V_S_P_As_AlGa; V_Sstar_S_Sigma_AlGa_As = 0; V_S_Sstar_Sigma_AlGa_As = 0; V_Sstar_Sstar_Sigma_AlGa_As = 0; V_Sstar_P_Sigma_AlGa_As = 3^0.5/4 * V_Sstar_P_AlGa_As; V_Sstar_P_Sigma_As_AlGa = 3^0.5/4 * V_Sstar_P_As_AlGa; V_P_P_Sigma_AlGa_As = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_AlGa_As = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_AlGa_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlGa = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlGa = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlGa_H = -0; } param = wininterp(Al,0.00,0.30,GaAs:Bands:TB:Bands_10_so:param,Al0_30GaAs:Bands:TB:Bands_10_so:param)+wininterp(Al,0.30,0.35,Al0_30GaAs:Bands:TB:Bands_10_so:param,Al0_35GaAs:Bands:TB:Bands_10_so:param)+wininterp(Al,0.35,0.40,Al0_35GaAs:Bands:TB:Bands_10_so:param,Al0_40GaAs:Bands:TB:Bands_10_so:param)+wininterp(Al,0.40,1.00,Al0_40GaAs:Bands:TB:Bands_10_so:param,AlAs:Bands:TB:Bands_10_so:param)+delta(1.0-Al)*AlAs:Bands:TB:Bands_10_so:param; Ev_offset = wininterp(Al,0.00,0.30,GaAs:Bands:TB:Bands_10_so:Ev_offset,Al0_30GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(Al,0.30,0.35,Al0_30GaAs:Bands:TB:Bands_10_so:Ev_offset,Al0_35GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(Al,0.35,0.40,Al0_35GaAs:Bands:TB:Bands_10_so:Ev_offset,Al0_40GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(Al,0.40,1.00,Al0_40GaAs:Bands:TB:Bands_10_so:Ev_offset,AlAs:Bands:TB:Bands_10_so:Ev_offset)+delta(1.0-Al)*AlAs:Bands:TB:Bands_10_so:Ev_offset; par_BandEdge = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); C_E_k_001 = mb_E_k_001(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_011 = mb_E_k_011(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_111 = mb_E_k_111(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; mlong_kz = mb_mlong_k(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz = mb_mtran_k(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_011 = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_111 = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_2N { variables = "Al kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = wininterp(Al,0.00,0.30,GaAs:Bands:TB:sp3sstar_2N:param,Al0_30GaAs:Bands:TB:sp3sstar_2N:param)+wininterp(Al,0.30,1.00,Al0_30GaAs:Bands:TB:sp3sstar_2N:param,AlAs:Bands:TB:sp3sstar_2N:param)+delta(1.0-Al)*AlAs:Bands:TB:sp3sstar_2N:param; Ev_offset = wininterp(Al,0.00,0.30,GaAs:Bands:TB:sp3sstar_2N:Ev_offset,Al0_30GaAs:Bands:TB:sp3sstar_2N:Ev_offset)+wininterp(Al,0.30,1.00,Al0_30GaAs:Bands:TB:sp3sstar_2N:Ev_offset,AlAs:Bands:TB:sp3sstar_2N:Ev_offset)+delta(1.0-Al)*AlAs:Bands:TB:sp3sstar_2N:Ev_offset; par_BandEdge = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); C_E_k_001 = mb_E_k_001(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_011 = mb_E_k_011(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_E_k_111 = mb_E_k_111(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); par_mass = cp_2to1(Misc:Ec_ind,10.0); par_mass_ref = "max_mass=10.0"; mlong_kz = mb_mlong_k(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz = mb_mtran_k(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_011 = mb_mlong_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_011 = mb_mtran_k_011(param,Ev_offset,par_BandEdge,kz,par_mass); mlong_kz_111 = mb_mlong_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); mtran_kz_111 = mb_mtran_k_111(param,Ev_offset,par_BandEdge,kz,par_mass); kz_X_Delta = mb_E_kz_X_Delta(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); E_kz_X_Delta = mb_E_k_001(param,Ev_offset,par_BandEdge,kz_X_Delta,Misc:Ec_ind); mlong_kz_X_Delta = mb_mlong_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); mtran_kz_X_Delta = mb_mtran_k(param,Ev_offset,par_BandEdge,kz_X_Delta,par_mass); Egap = min2(Cgam_Eg,E_kz_X_Delta-max2(Vhh_E,Vlh_E)); } group sp3sstar_SO_2N { variables = "Al kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 22.0; nparam = 37; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = AlGaAs:Bands:TB:sp3sstar_2N:param; Ev_offset = AlGaAs:Bands:TB:sp3sstar_2N:Ev_offset; par_BandEdge = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); Vhh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ehh_ind); Vlh_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Elh_ind); Vso_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Eso_ind); par_BandEdge_101 = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_101 = mb_E_k(param,Ev_offset,par_BandEdge_101,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_011 = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,0.0,kz/2.0^0.5); C_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ec_ind); Vhh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Ehh_ind); Vlh_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Elh_ind); Vso_E_k_011 = mb_E_k(param,Ev_offset,par_BandEdge_011,kz/2.0^0.5,Misc:Eso_ind); par_BandEdge_110 = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,kz/2.0^0.5); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ec_ind); Vhh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Ehh_ind); Vlh_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Elh_ind); Vso_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,0.0,Misc:Eso_ind); } group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; kz = 0.0; E = 0.0; band = 8.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } Al = AlGaAs:Al; group param_Klimeck { VBO = 0; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; rule[SO_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; //rule[strain_$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_Ga_As; //rule[strain_$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_As_Ga; rule[V_$param$_Ga_H] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Ga; rule[V_$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_As; rule[V_$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Ga; E_Dx2~y2_Ga = 12.74846 + VBO; //adding VBO here will double add VBO to E_$param$_Al rule[E_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Al; rule[SO_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Al; //rule[strain_$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_Al_As; //rule[strain_$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_As_Al; rule[V_$param$_Al_H] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Al; rule[V_$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_As; rule[V_$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Al; E_Dx2~y2_Al = 12.9212 + VBO; /* As onsite energies are interpolated like VCA below. E_Dx2~y2_AlGa = AlGaAs:x * (E_Dx2~y2_Al) + (1.0 - AlGaAs:x)*(E_Dx2~y2_Ga); GaAs_E_Dx2~y2_As = 13.03169 ; AlAs_E_Dx2~y2_As = 13.1388 ; //reference to variable GaAs_E_Dx2~y2_As and AlAs_E_Dx2~y2_As doesn't work. Explicit values used instead. E_Dx2~y2_As = AlGaAs:x * 13.1388 + (1.0 - AlGaAs:x)*13.03169 + VBO; */ Al = AlGaAs:Al; Ga = 1.0-Al; E_S_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As; E_Px_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As; E_Py_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As; E_Pz_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As; E_Sstar_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As; SO_S_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As; SO_P_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As; E_S_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Al; E_Px_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Al; E_Py_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Al; E_Pz_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Al; E_Sstar_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Al; SO_S_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Al; SO_P_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Al; E_Dxy_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Al; E_Dyz_AlGa = E_Dxy_AlGa; E_Dz2_AlGa = E_Dxy_AlGa; E_Dxz_AlGa = E_Dxy_AlGa; E_Dx2~y2_AlGa = E_Dxy_AlGa; SO_D_AlGa = 0; E_Dxy_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As; E_Dyz_As = E_Dxy_As; E_Dz2_As = E_Dxy_As; E_Dxz_As = E_Dxy_As; E_Dx2~y2_As = E_Dxy_As; SO_D_As = 0; V_S_P_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlGa_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlGa = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlGa = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlGa_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlGa = -0; } param = wininterp(Al,0.00,1.0,GaAs:Bands:TB:sp3d5sstar_SO:param,AlAs:Bands:TB:sp3d5sstar_SO:param)+delta(1.0-Al)*AlAs:Bands:TB:sp3d5sstar_SO:param; Ev_offset = wininterp(Al,0.00,1.0,GaAs:Bands:TB:sp3d5sstar_SO:Ev_offset,AlAs:Bands:TB:sp3d5sstar_SO:Ev_offset)+delta(1.0-Al)*AlAs:Bands:TB:sp3d5sstar_SO:Ev_offset; } group sp3d5sstar { variables = "kx ky kz"; kx = 0.0; kz = 0.0; E = 0.0; band = 8.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } Al = AlGaAs:Al; group param_Klimeck { VBO = 0; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; //rule[SO_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; //rule[strain_$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_Ga_As; //rule[strain_$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_As_Ga; rule[V_$param$_Ga_H] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Ga; rule[V_$param$_Ga_As] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Ga_As; rule[V_$param$_As_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Ga; E_Dx2~y2_Ga = 12.74846 + VBO; //adding VBO here will double add VBO to E_$param$_Al rule[E_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Al; //rule[SO_$param$_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Al; //rule[strain_$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_Al_As; //rule[strain_$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:strain_$param1$_As_Al; rule[V_$param$_Al_H] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_H_Al; rule[V_$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_Al_As; rule[V_$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_$param1$_As_Al; E_Dx2~y2_Al = 12.9212 + VBO; /* As onsite energies are interpolated like VCA below. E_Dx2~y2_AlGa = AlGaAs:x * (E_Dx2~y2_Al) + (1.0 - AlGaAs:x)*(E_Dx2~y2_Ga); GaAs_E_Dx2~y2_As = 13.03169 ; AlAs_E_Dx2~y2_As = 13.1388 ; //reference to variable GaAs_E_Dx2~y2_As and AlAs_E_Dx2~y2_As doesn't work. Explicit values used instead. E_Dx2~y2_As = AlGaAs:x * 13.1388 + (1.0 - AlGaAs:x)*13.03169 + VBO; */ Al = AlGaAs:Al; Ga = 1.0-Al; E_S_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As; E_Px_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As; E_Py_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As; E_Pz_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As; E_Sstar_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As; //SO_S_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As; //SO_P_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As; E_S_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Al; E_Px_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Al; E_Py_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Al; E_Pz_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Al; E_Sstar_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Al; //SO_S_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Al; //SO_P_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Al; E_Dxy_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Al; E_Dyz_AlGa = E_Dxy_AlGa; E_Dz2_AlGa = E_Dxy_AlGa; E_Dxz_AlGa = E_Dxy_AlGa; E_Dx2~y2_AlGa = E_Dxy_AlGa; //SO_D_AlGa = 0; E_Dxy_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As; E_Dyz_As = E_Dxy_As; E_Dz2_As = E_Dxy_As; E_Dxz_As = E_Dxy_As; E_Dx2~y2_As = E_Dxy_As; //SO_D_As = 0; V_S_P_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Ga_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlGa = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlGa_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_As_Ga + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlGa_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlGa = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlGa = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlGa_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlGa = -0; } param = wininterp(Al,0.00,1.0,GaAs:Bands:TB:sp3d5sstar_SO:param,AlAs:Bands:TB:sp3d5sstar_SO:param)+delta(1.0-Al)*AlAs:Bands:TB:sp3d5sstar_SO:param; Ev_offset = wininterp(Al,0.00,1.0,GaAs:Bands:TB:sp3d5sstar_SO:Ev_offset,AlAs:Bands:TB:sp3d5sstar_SO:Ev_offset)+delta(1.0-Al)*AlAs:Bands:TB:sp3d5sstar_SO:Ev_offset; } group cb { variables = "Al Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 1.0; nparam = 5; Ec_ind = 0; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 1; param1 = AlGaAs:Bands:BandEdge:Eg_Gamma; param2 = AlGaAs:Bands:BandEdge:ml_Gamma; param3 = AlGaAs:unit_cell; param = cp_5to1 (param1,param2,param2,param2,param3); Ev_offset = AlGaAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1 (AlGaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_E = mb_Cgam_Ec (param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k (param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_k_E = mb_k_E_min (param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k (param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlGaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k (param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = AlGaAs:Bands:BandEdge:Ec_L - 0.15; } } } group AlAs56Sb { group Lattice { a_lattice = 0.58687 ; cation = "Al"; anion = "As56Sb"; crystal_structure = "zincblende"; bond_length_Al_As56Sb = sqrt(3)/4*a_lattice; bond_length_As56Sb_Al = bond_length_Al_As56Sb; bond_length_Al_As = AlAs:Lattice:bond_length_Al_As; bond_length_As_Al = bond_length_Al_As; bond_length_As56Sb_Ga = 0.56*GaAs:Lattice:bond_length_Ga_As + 0.44*GaSb:Lattice:bond_length_Ga_Sb; } group Bands { group BandEdge{ Ev = 0.56*AlAs:Bands:BandEdge:Ev + 0.44*AlSb:Bands:BandEdge:Ev; Ec = 0.56*AlAs:Bands:BandEdge:Ec + 0.44*AlSb:Bands:BandEdge:Ec; } group TB { group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; param_set = param_Klimeck; group param_Klimeck{// //VBO = 0.0; rule[$param$_Al_As56Sb] = 0.56 * AlAs:Bansds:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As + 0.44 * AlSb:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_Sb; rule[$param$_As56Sb_Al] = 0.56 * AlAs:Bansds:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al + 0.44 * AlSb:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Sb_Al; rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[strain_$param$_Al_As] = 0; rule[strain_$param$_As_Al] = 0; rule[$param$_As56Sb_GaIn] = GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga + (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In; rule[$param$_GaIn_As56Sb] = GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As + (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As ; rule[$param$_As56Sb_Ga]= 0.56*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga + 0.44*GaSb:Bands:TB:sp3d5sstar_SO:param_Hegde:$param1$_Sb_Ga; rule[$param$_Ga_As56Sb]= 0.56*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As + 0.44*GaSb:Bands:TB:sp3d5sstar_SO:param_Hegde:$param1$_Ga_Sb; VBO = 0.0; VBO_ref = "parameters already include VBO of -0.5428 vs. GaAs!"; E_S_Al = 0.79695*0.56 + -0.216292*0.44; E_Px_Al = 6.63291*0.56 + 7.154106*0.44; E_Py_Al = 6.63291*0.56 + 7.154106*0.44; E_Pz_Al = 6.63291*0.56 + 7.154106*0.44; E_Sstar_Al = 24.1659*0.56 + 26.493386*0.44; E_Dxy_Al = 12.9212*0.56 + 16.266821*0.44; E_Dyz_Al = 12.9212*0.56 + 16.266821*0.44; E_Dz2_Al = 12.9212*0.56 + 16.266821*0.44; E_Dxz_Al = 12.9212*0.56 + 16.266821*0.44; E_Dx2~y2_Al = 12.9212*0.56 + 16.266821*0.44 ; SO_S_Al = 0; SO_P_Al = 0.03178*0.56+2*0.011131*0.44; SO_D_Al = 0; E_S_As56Sb = -5.17012*0.56 + -5.658844*0.44; E_Px_As56Sb = 4.39708*0.56 + 4.300974*0.44; E_Py_As56Sb = 4.39708*0.56 + 4.300974*0.44; E_Pz_As56Sb = 4.39708*0.56 + 4.300974*0.44; E_Sstar_As56Sb = 19.8047*0.56 + 17.744433*0.44; E_Dxy_As56Sb = 13.1388*0.56 + 14.404982*0.44; E_Dyz_As56Sb = 13.1388*0.56 + 14.404982*0.44; E_Dz2_As56Sb = 13.1388*0.56 + 14.404982*0.44; E_Dxz_As56Sb = 13.1388*0.56 + 14.404982*0.44; E_Dx2~y2_As56Sb = 13.1388*0.56 + 14.404982*0.44; SO_S_As56Sb = 0; SO_P_As56Sb = 0.34772*0.56+2*0.473037*0.44; SO_D_As56Sb = 0; V_S_P_Sigma_Al_As56Sb = 2.95309*0.56+2.516077*0.44; V_S_P_Sigma_As56Sb_Al = 3.02223*0.56+4.274783*0.44; V_P_D_Sigma_Al_As56Sb = -1.02836*0.56-1.748767*0.44; V_P_D_Sigma_As56Sb_Al = -2.47345*0.56-0.003036*0.44; V_Sstar_P_Sigma_Al_As56Sb = 1.30469*0.56+4.358210*0.44; V_Sstar_P_Sigma_As56Sb_Al = 1.92174*0.56+5.224664*0.44; V_S_D_Sigma_Al_As56Sb = -2.64111*0.56-1.786352*0.44; V_S_D_Sigma_As56Sb_Al = -3.03196*0.56 -2.046221*0.44; V_P_D_Pi_Al_As56Sb = 2.86419*0.56+ 2.828781*0.44; V_P_D_Pi_As56Sb_Al = 2.52741*0.56+ 1.224727*0.44; V_Sstar_D_Sigma_Al_As56Sb = -1.7351*0.56-0.638592*0.44; V_Sstar_D_Sigma_As56Sb_Al = -1.843*0.56-4.987336*0.44; V_S_S_Sigma_Al_As56Sb = -1.64584*0.56-1.521580*0.44; V_S_S_Sigma_As56Sb_Al = -1.64584*0.56-1.521580*0.44; V_Sstar_S_Sigma_Al_As56Sb = -2.7869*0.56-2.466679*0.44; V_S_Sstar_Sigma_Al_As56Sb = -1.88341*0.56-0.930802*0.44; V_Sstar_Sstar_Sigma_Al_As56Sb = -2.84245*0.56-3.341100*0.44; V_P_P_Sigma_Al_As56Sb = 4.53156*0.56+5.203955*0.44; V_P_P_Pi_Al_As56Sb = -1.86816*0.56-1.169862*0.44; V_D_D_Sigma_Al_As56Sb = -1.97058*0.56 -0.771994*0.44; V_D_D_Pi_Al_As56Sb = 1.67733*0.56+ 4.111911*0.44; V_D_D_Delta_Al_As56Sb = -1.58868*0.56 -1.835040*0.44; passivation_potential = 100; V_S_S_Sigma_Al_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Al = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Al = -0; V_S_S_Sigma_As56Sb_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As56Sb = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As56Sb = -0; V_Sstar_S_Sigma_As56Sb_H = -0; V_Sstar_S_Sigma_Al_H = -0; V_S_Sstar_Sigma_H_As56Sb = -0; V_S_Sstar_Sigma_H_Al = -0; rule[strain_$param$_Al_As56Sb]=0; rule[strain_$param$_As56Sb_Al]=0; /* strain_exponent_V_Sstar_S_Sigma_Al_As56Sb = 2.999728; strain_exponent_V_S_Sstar_Sigma_Al_As56Sb = 2.999728; strain_exponent_V_Sstar_Sstar_Sigma_Al_As56Sb = 1.020050; strain_exponent_V_S_S_Sigma_Al_As56Sb = 3; strain_exponent_V_S_P_Sigma_Al_As56Sb = 1; strain_exponent_V_S_P_Sigma_As56Sb_Al = 1; strain_exponent_V_P_P_Sigma_Al_As56Sb = 3; strain_exponent_V_P_P_Pi_Al_As56Sb = 1; strain_exponent_V_S_D_Sigma_As56Sb_Al = 1.008809; strain_exponent_V_S_D_Sigma_Al_As56Sb = 1.008809; strain_exponent_V_Sstar_P_Sigma_Al_As56Sb = 1; strain_exponent_V_Sstar_P_Sigma_As56Sb_Al = 1; strain_exponent_V_P_D_Sigma_As56Sb_Al = 1.981394; strain_exponent_V_P_D_Sigma_Al_As56Sb = 1.981394; strain_exponent_V_P_D_Pi_As56Sb_Al = 2.986173; strain_exponent_V_P_D_Pi_Al_As56Sb = 2.986173; strain_exponent_V_D_D_Sigma_Al_As56Sb = 1.960774; strain_exponent_V_D_D_Pi_Al_As56Sb = 1; strain_exponent_V_D_D_Delta_Al_As56Sb = 1.450539; strain_exponent_V_Sstar_D_Sigma_As56Sb_Al = 1; strain_exponent_V_Sstar_D_Sigma_Al_As56Sb = 1; Energy_shift = 27.0; strain_constant_C_S_S_Al_As56Sb = 3.142049; strain_constant_C_Sstar_Sstar_Al_As56Sb = 0; strain_constant_C_S_Sstar_Al_As56Sb = 5; strain_constant_C_Sstar_S_Al_As56Sb = 0; strain_constant_C_S_P_As56Sb_Al = 5; strain_constant_C_S_P_Al_As56Sb = 0; strain_constant_C_Sstar_P_As56Sb_Al = 3.942730; strain_constant_C_Sstar_P_Al_As56Sb = 0; strain_constant_C_S_D_As56Sb_Al = 4.275662; strain_constant_C_S_D_Al_As56Sb = 5; strain_constant_C_Sstar_D_As56Sb_Al = 3.090824; strain_constant_C_Sstar_D_Al_As56Sb = 0; strain_constant_C_P_P_Al_As56Sb = 2.786437; strain_constant_C_P_D_As56Sb_Al = 0; strain_constant_C_P_D_Al_As56Sb = 0; strain_constant_C_D_D_Al_As56Sb = 0.783770; */ // param = "[ E_S_Al E_Px_Al E_S_As E_Px_As E_Sstar_Al E_Sstar_As E_Dxy_Al E_Dx_As SO_P_Al SO_P_As V_S_S_Sigma_Al_As V_Sstar_Sstar_Sigma_Al_As V_Sstar_S_Sigma_Al_As V_S_Sstar_Sigma_Al_As V_S_P_Sigma_Al_As V_S_P_Sigma_As_Al V_Sstar_P_Sigma_Al_As V_Sstar_P_Sigma_As_Al V_S_D_Sigma_Al_As V_S_D_Sigma_As_Al V_Sstar_D_Sigma_Al_As V_Sstar_D_Sigma_As_Al V_P_P_Sigma_Al_As V_P_P_Pi_Al_As V_P_D_Sigma_Al_As V_P_D_Sigma_As_Al V_P_D_Pi_Al_As V_P_D_Pi_As_Al V_D_D_Sigma_Al_As V_D_D_Pi_Al_As V_D_D_Delta_Al_As AlAs:Lattice:a_lattice a_ratio_p a_ratio_p a_ratio_z ]"; Energy_shift = 27.0; //E_S_Al = -0.216292 + VBO; //E_Px_Al = 7.154106 + VBO; //E_Py_Al = 7.154106 + VBO; //E_Pz_Al = 7.154106 + VBO; //E_Sstar_Al = 26.493386 + VBO; //E_Dxy_Al = 16.266821 + VBO; //E_Dyz_Al = 16.266821 + VBO; //E_Dz2_Al = 16.266821 + VBO; //E_Dxz_Al = 16.266821 + VBO; //E_Dx2~y2_Al = 16.266821 + VBO; //SO_S_Al = 0; //SO_P_Al = 2*0.011131;// needs to be 2/3*Delta //SO_D_Al = 0; //E_S_Sb = -5.658844 + VBO; //E_Px_Sb = 4.300974 + VBO; //E_Py_Sb = 4.300974 + VBO; //E_Pz_Sb = 4.300974 + VBO; //E_Sstar_Sb = 17.744433 + VBO; //E_Dxy_Sb = 14.404982 + VBO; //E_Dyz_Sb = 14.404982 + VBO; //E_Dz2_Sb = 14.404982 + VBO; //E_Dxz_Sb = 14.404982 + VBO; //E_Dx2~y2_Sb = 14.404982 + VBO; //SO_S_Sb = 0; //SO_P_Sb = 2*0.473037;// needs to be 2/3*Delta //SO_D_Sb = 0; //V_S_S_Sigma_Al_Sb = -1.521580; //V_Sstar_Sstar_Sigma_Al_Sb = -3.341100; //V_S_Sstar_Sigma_Al_Sb = -0.930802; //V_Sstar_S_Sigma_Al_Sb = -2.466679; //V_S_P_Sigma_Sb_Al = 4.274783; //V_S_P_Sigma_Al_Sb = 2.516077; //V_Sstar_P_Sigma_Sb_Al = 5.224664; //V_Sstar_P_Sigma_Al_Sb = 4.358210; //V_S_D_Sigma_Sb_Al = -2.046221; //V_S_D_Sigma_Al_Sb = -1.786352; //V_Sstar_D_Sigma_Sb_Al = -4.987336; //V_Sstar_D_Sigma_Al_Sb = -0.638592; //V_P_P_Sigma_Al_Sb = 5.203955; //V_P_P_Pi_Al_Sb = -1.169862; //V_P_D_Sigma_Sb_Al = -0.003036; //V_P_D_Sigma_Al_Sb = -1.748767; //V_P_D_Pi_Sb_Al = 1.224727; //V_P_D_Pi_Al_Sb = 2.828781; //V_D_D_Sigma_Al_Sb = -0.771994; //V_D_D_Pi_Al_Sb = 4.111911; //_D_D_Delta_Al_Sb = -1.835040; //passivation_potential = 100; } } //sp3d5d*_SO } //TB } //Bands } // group AlAsSb group GaInAs { alloy = true; //x must be set from outside Ga = x; In = 1 -x; default_rule = GaInAs:x * (GaAs:$subgroup$$param$) + (1.0 - GaInAs:x)*(InAs:$subgroup$$param$); group Lattice { In = GaInAs:In; a_lattice = In*InAs:Lattice:a_lattice + (1.0-In)*GaAs:Lattice:a_lattice; atom_list = "(GaIn,As)"; //cation = "GaIn"; //anion = "As"; GaIn_component = "(Ga,In)"; As_component = "(As)"; GaIn_mole_fraction = "(0.5,0.5)"; As_mole_fraction = "(1.0)"; sv_100 = 3.83+0.90*(1-In); sv_110 = 4.28+0.95*(1-In); sv_111 = 4.42+0.97*(1-In); piezo_e14 = In*InAs:Lattice:piezo_e14 + Ga*GaAs:Lattice:piezo_e14; strain_beta_GaIn_As_As = In*InAs:Lattice:strain_beta_In_As_As + (1.0-In)*GaAs:Lattice:strain_beta_Ga_As_As; strain_beta_As_GaIn_GaIn = In*InAs:Lattice:strain_beta_As_In_In + (1.0-In)*GaAs:Lattice:strain_beta_As_Ga_Ga; strain_alpha_GaIn_As = In*InAs:Lattice:strain_alpha_In_As + (1.0-In)*GaAs:Lattice:strain_alpha_Ga_As ; strain_alpha_As_GaIn = strain_alpha_GaIn_As; strain_beta_In_As_As = InAs:Lattice:strain_beta_In_As_As; strain_beta_As_In_In = strain_beta_In_As_As; strain_beta_As_GaIn_In = sqrt(GaInAs:Lattice:strain_beta_As_GaIn_GaIn * InAs:Lattice:strain_beta_As_In_In); strain_beta_As_In_GaIn = strain_beta_As_GaIn_In; strain_beta_As_GaIn_AlIn = sqrt(GaInAs:Lattice:strain_beta_As_GaIn_GaIn * AlInAs:Lattice:strain_beta_As_AlIn_AlIn); strain_beta_As_AlIn_GaIn = strain_beta_As_GaIn_AlIn; strain_alpha_As_AlIn = AlInAs:Lattice:strain_alpha_As_AlIn; strain_beta_As_AlIn_AlIn = AlInAs:Lattice:strain_beta_As_AlIn_AlIn; strain_gamma = In*InAs:Lattice:strain_gamma + (1.0-In)*GaAs:Lattice:strain_gamma; strain_delta = In*InAs:Lattice:strain_delta + (1.0-In)*GaAs:Lattice:strain_delta; strain_cross_stretch_GaIn = In*InAs:Lattice:strain_cross_stretch_In + (1.0-In)*GaAs:Lattice:strain_cross_stretch_Ga; strain_cross_stretch_As = In*InAs:Lattice:strain_cross_stretch_As + (1.0-In)*GaAs:Lattice:strain_cross_stretch_As; strain_stretch_bend_GaIn = In*InAs:Lattice:strain_stretch_bend_In + (1.0-In)*GaAs:Lattice:strain_stretch_bend_Ga; strain_stretch_bend_As = In*InAs:Lattice:strain_stretch_bend_As + (1.0-In)*GaAs:Lattice:strain_stretch_bend_As; strain_nu = In*InAs:Lattice:strain_nu + (1.0-In)*GaAs:Lattice:strain_nu; GaIn_mass = In*InAs:Lattice:In_mass + (1.0-In)*GaAs:Lattice:Ga_mass ; As_mass = 74.9216; In_mass = 114.818; Ga_mass = 69.723; As_mass = 74.9216; bond_length_GaIn_As = sqrt(3)/4 * a_lattice; bond_length_As_GaIn = bond_length_GaIn_As ; cation = "GaIn"; anion = "As"; group Random { cation = "(Ga,In)"; } } group Bands { group BandEdge { In = GaInAs:In; Ga = 1.0-In; // defaults Ec = Ec_Gamma; Ec_ref = "lack of better numbers"; Ev = Ev_hh; Ev_ref = "def"; Eg = Eg_Gamma; Eg_ref = "lack of better numbers"; // CB at Gamma-point Eg_Gamma = 1.424 - 1.110*In + 0.45*In*In + (300.0-Phys:Tkel)/(300.0-77.0)*(0.040*In+0.086*Ga); Eg_Gamma_ref = "?"; Ec_Gamma = InAs:Bands:BandEdge:Qc*(Eg_Gamma-GaAs:Bands:BandEdge:Eg_Gamma) + GaAs:Bands:BandEdge:Eg_Gamma; Ec_Gamma_ref = "Reference by ratio Qc"; ml_Gamma = In*InAs:Bands:BandEdge:ml_Gamma + Ga*GaAs:Bands:BandEdge:ml_Gamma; Vx_alloy_Gamma = (GaAs:Bands:BandEdge:Ec_Gamma-InAs:Bands:BandEdge:Ec_Gamma)^2*In*Ga; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // heavy hole Ev_hh = Ec_Gamma - Eg_Gamma; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(InAs:Bands:BandEdge:Ev_hh-GaAs:Bands:BandEdge:Ev_hh))^2*In*Ga; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Vx_alloy_lh = (abs(InAs:Bands:BandEdge:Ev_lh-GaAs:Bands:BandEdge:Ev_lh))^2*In*Ga; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Vx_alloy_so = (abs(InAs:Bands:BandEdge:Ev_so-GaAs:Bands:BandEdge:Ev_so))^2*In*Ga; Vx_alloy_so_ref = "Alloy disorder potential"; } group TB { param_TPK = param_YaohuaTan_TPK_strain; group param_YaohuaTan_TPK_strain { atom_list = "(GaIn,As)"; bond_pair = "[(GaIn,As),(As,GaIn)]"; rule[E_$param$_As] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_As; #In * InAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_As + # Ga * GaAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_As; rule[E_$param$_Ga] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_Ga; rule[E_$param$_In] = InAs:Bands:TB:param_YaohuaTan_TPK_strain:E_$param1$_In; rule[SO_$param$_Ga] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:SO_$param1$_Ga; rule[SO_$param$_As] = GaAs:Bands:TB:param_YaohuaTan_TPK_strain:SO_$param1$_As; rule[SO_$param$_In] = InAs:Bands:TB:param_YaohuaTan_TPK_strain:SO_$param1$_In; passivation_potential = 100; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_As = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_InGa_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_InGa = -0; V_S_S_Sigma_Ga_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_Ga = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_Ga = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_Ga = -0; V_Sstar_S_Sigma_Ga_H = -0; V_S_Sstar_Sigma_H_Ga = -0; V_S_S_Sigma_In_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_In = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_In = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_In = -0; V_Sstar_S_Sigma_In_H = -0; V_S_Sstar_Sigma_H_In = -0; } group cb_vb { variables = "In Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = GaInAs:Bands:BandEdge:Ec_Gamma; param2 = GaInAs:Bands:BandEdge:ml_Gamma; param3 = GaInAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = GaInAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group s { group param_zincblende { E_S_GaIn = GaInAs:x * GaAs:Bands:TB:s:param_zincblende:E_S_Ga + (1 - GaInAs:x )*InAs:Bands:TB:s:param_zincblende:E_S_In ; E_S_As = GaInAs:x * GaAs:Bands:TB:s:param_zincblende:E_S_As + (1 - GaInAs:x )*InAs:Bands:TB:s:param_zincblende:E_S_As ; V_S_S_Sigma_GaIn_As = GaInAs:x * GaAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_Ga_As + (1 - GaInAs:x )*InAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_In_As ; V_S_S_Sigma_As_GaIn = GaInAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_GaIn_As; } } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = wininterp(In,0.00,0.08,GaAs:Bands:TB:Bands_10_so:param,In0_08GaAs:Bands:TB:Bands_10_so:param)+wininterp(In,0.08,0.14,In0_08GaAs:Bands:TB:Bands_10_so:param,In0_14GaAs:Bands:TB:Bands_10_so:param)+wininterp(In,0.14,1.00,In0_14GaAs:Bands:TB:Bands_10_so:param,InAs:Bands:TB:Bands_10_so:param)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so:param; Ev_offset = wininterp(In,0.00,0.08,GaAs:Bands:TB:Bands_10_so:Ev_offset,In0_08GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(In,0.08,0.14,In0_08GaAs:Bands:TB:Bands_10_so:Ev_offset,In0_14GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(In,0.14,1.00,In0_14GaAs:Bands:TB:Bands_10_so:Ev_offset,InAs:Bands:TB:Bands_10_so:Ev_offset)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so:Ev_offset; par_BandEdge = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { // for random alloy VBO = 0.0; In = GaInAs:In; Ga = 1.0-In; rule[$param$_As] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As; rule[$param$_GaIn] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_In + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Ga; rule[$param$_As_GaIn] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_In + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_As + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Ga_As; rule[$param$_H_As] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_H_As + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_H_As; rule[$param$_H_GaIn] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_H_In + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_H_Ga; rule[$param$_As_H] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_H + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_As_H; rule[$param$_GaIn_H] = In * InAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_In_H + Ga * GaAs:Bands:TB:sp3sstar:param_Klimeck:$param1$_Ga_H; } } group sp3d5sstar { param_set = param_Klimeck; param_set_ref = "determines which parameter set is taken by default"; group param_Klimeck { // for random alloy VBO = 0; Ga = GaInAs:x; In = 1.0-Ga; rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; rule[strain_$param$_Al_As] = 0; rule[strain_$param$_As_Al] = 0; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[$param$_As56Sb_GaIn] = GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga + (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In; rule[$param$_GaIn_As56Sb] = GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As + (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As ; rule[E_$param$_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_As; rule[E_$param$_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; rule[$param$_As_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; E_Dx2~y2_As = 13.03169; E_Dx2~y2_GaIn = In * 13.30709 + Ga * 12.74846; rule[$param$_H_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_As; rule[$param$_H_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_Ga; rule[$param$_As_H] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_H + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_H; rule[$param$_GaIn_H] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_H + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_H; } } group sp3sstar_SO { variables = "In kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = wininterp(In,0.00,0.08,GaAs:Bands:TB:Bands_10_so:param,In0_08GaAs:Bands:TB:Bands_10_so:param)+wininterp(In,0.08,0.14,In0_08GaAs:Bands:TB:Bands_10_so:param,In0_14GaAs:Bands:TB:Bands_10_so:param)+wininterp(In,0.14,1.00,In0_14GaAs:Bands:TB:Bands_10_so:param,InAs:Bands:TB:Bands_10_so:param)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so:param; Ev_offset = wininterp(In,0.00,0.08,GaAs:Bands:TB:Bands_10_so:Ev_offset,In0_08GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(In,0.08,0.14,In0_08GaAs:Bands:TB:Bands_10_so:Ev_offset,In0_14GaAs:Bands:TB:Bands_10_so:Ev_offset)+wininterp(In,0.14,1.00,In0_14GaAs:Bands:TB:Bands_10_so:Ev_offset,InAs:Bands:TB:Bands_10_so:Ev_offset)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so:Ev_offset; par_BandEdge = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group Bands_10_so_s_new { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; a_ratio_p = 1.0 + Phys:eps_par + Phys:eps_hydro; a_ratio_z = 1.0-2.0*GaAs:Lattice:c12/GaAs:Lattice:c11*Phys:eps_par + Phys:eps_hydro; group Misc { bandmodel = 13.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_old = wininterp(In,0.00,1.0,GaAs:Bands:TB:Bands_10_so_s_new:param_old,InAs:Bands:TB:Bands_10_so_s_new:param_old)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so_s_new:param_old; Ev_offset = wininterp(In,0.00,1.0,GaAs:Bands:TB:Bands_10_so_s_new:Ev_offset,InAs:Bands:TB:Bands_10_so_s_new:Ev_offset)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so_s_new:Ev_offset; unstrnd_cubic_cell_length = wininterp(In,0.00,1.0,GaAs:Bands:TB:Bands_10_so_s_new:unstrnd_cubic_cell_length,InAs:Bands:TB:Bands_10_so_s_new:unstrnd_cubic_cell_length)+delta(1.0-In)*InAs:Bands:TB:Bands_10_so_s_new:unstrnd_cubic_cell_length; param = param_2_new(param_old,unstrnd_cubic_cell_length,a_ratio_p,a_ratio_p,a_ratio_z); strain = [2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 2.0 2.0 2.0 2.0 27.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27.0]; par_BandEdge = cp_5to1(GaInAs:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_2N { variables = "In kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 20.0; nparam = 37; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = wininterp(In,0.00,0.08,GaAs:Bands:TB:sp3sstar_2N:param,In0_08GaAs:Bands:TB:sp3sstar_2N:param)+wininterp(In,0.08,0.14,In0_08GaAs:Bands:TB:sp3sstar_2N:param,In0_14GaAs:Bands:TB:sp3sstar_2N:param)+wininterp(In,0.14,1.00,In0_14GaAs:Bands:TB:sp3sstar_2N:param,InAs:Bands:TB:sp3sstar_2N:param)+delta(1.0-In)*InAs:Bands:TB:sp3sstar_2N:param; Ev_offset = wininterp(In,0.00,0.08,GaAs:Bands:TB:sp3sstar_2N:Ev_offset,In0_08GaAs:Bands:TB:sp3sstar_2N:Ev_offset)+wininterp(In,0.08,0.14,In0_08GaAs:Bands:TB:sp3sstar_2N:Ev_offset,In0_14GaAs:Bands:TB:sp3sstar_2N:Ev_offset)+wininterp(In,0.14,1.00,In0_14GaAs:Bands:TB:sp3sstar_2N:Ev_offset,InAs:Bands:TB:sp3sstar_2N:Ev_offset)+delta(1.0-In)*InAs:Bands:TB:sp3sstar_2N:Ev_offset; par_BandEdge = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3d5sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band = 8.0; group Misc { bandmodel = 41.0; nparam = 35; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param = wininterp(In,0.00,1.00,GaAs:Bands:TB:sp3d5sstar_SO:param,InAs:Bands:TB:sp3d5sstar_SO:param)+delta(1.0-In)*InAs:Bands:TB:sp3d5sstar_SO:param; Ev_offset = wininterp(In,0.00,1.0,GaAs:Bands:TB:sp3d5sstar_SO:Ev_offset,InAs:Bands:TB:sp3d5sstar_SO:Ev_offset)+delta(1.0-In)*InAs:Bands:TB:sp3d5sstar_SO:Ev_offset; unstrnd_cubic_cell_length = wininterp(In,0.00,1.0,GaAs:Bands:TB:sp3d5sstar_SO:unstrnd_cubic_cell_length,InAs:Bands:TB:sp3d5sstar_SO:unstrnd_cubic_cell_length)+delta(1.0-In)*InAs:Bands:TB:sp3d5sstar_SO:unstrnd_cubic_cell_length; par_BandEdge = cp_5to1(GaInAs:unit_cell,Misc:bandmodel,kx,ky,strain); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); group param_Klimeck { VBO = 0.0; In = GaInAs:In; Ga = 1.0-In; rule[$param$_Al_As] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Al_As; rule[strain_$param$_Al_As] = 0; rule[strain_$param$_As_Al] = 0; rule[$param$_As_Al] = AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Al; rule[$param$_As56Sb_GaIn] = GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga + (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In; rule[$param$_GaIn_As56Sb] = GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As + (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As ; rule[E_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; rule[E_$param$_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_In; rule[SO_$param$_Ga] = GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; rule[SO_$param$_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_In; rule[E_$param$_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_As; rule[E_$param$_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_$param1$_Ga; rule[SO_$param$_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_As; rule[SO_$param$_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_$param1$_Ga; E_Dx2~y2_In = 13.30709; E_Dx2~y2_Ga = 13.1023; rule[$param$_As_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; E_Dx2~y2_As = 13.03169; E_Dx2~y2_GaIn = In * 13.30709 + Ga * 12.74846; rule[$param$_H_As] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_As + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_As; rule[$param$_H_GaIn] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_In + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_H_Ga; rule[$param$_As_H] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_H + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_H; rule[$param$_GaIn_H] = In * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_H + Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_H; //defined by Daniel Mejia rule[$param$_GaIn_P] = In * InP:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_P + Ga * GaP:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_P; rule[$param$_AlIn_As] = AlInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_AlIn_As; rule[$param$_As_AlIn] = AlInAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_AlIn; //end_defined } param_set = param_Klimeck; group param_UNK { In = GaInAs:In; Ga = 1.0-In; E_S_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As; E_Px_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As; E_Py_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As; E_Pz_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As; E_Sstar_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As; SO_S_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As; SO_P_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As; E_S_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_In; E_Px_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_In; E_Py_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_In; E_Pz_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_In; E_Sstar_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_In; SO_S_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_In; SO_P_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_In; E_Dxy_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_In; E_Dyz_GaIn = E_Dxy_GaIn; E_Dz2_GaIn = E_Dxy_GaIn; E_Dxz_GaIn = E_Dxy_GaIn; E_Dx2~y2_GaIn = E_Dxy_GaIn; SO_D_GaIn = 0; E_Dxy_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As; E_Dyz_As = E_Dxy_As; E_Dz2_As = E_Dxy_As; E_Dxz_As = E_Dxy_As; E_Dx2~y2_As = E_Dxy_As; SO_D_As = 0; V_S_P_Sigma_GaIn_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Ga_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_In_As; V_S_P_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_In; V_P_D_Sigma_GaIn_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Ga_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_In_As; V_P_D_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_In; V_Sstar_P_Sigma_GaIn_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Ga_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_In_As; V_Sstar_P_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_In; V_S_D_Sigma_GaIn_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Ga_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_In_As; V_S_D_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_In; V_P_D_Pi_GaIn_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Ga_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_In_As; V_P_D_Pi_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_In; V_Sstar_D_Sigma_GaIn_As = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Ga_As + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_In_As; V_Sstar_D_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_In; V_S_S_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_As_In; V_Sstar_S_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_As_In; V_S_Sstar_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_As_In; V_Sstar_Sstar_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_As_In; V_P_P_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_As_In; V_P_P_Pi_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_As_In; V_D_D_Sigma_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_As_In; V_D_D_Pi_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_As_In; V_D_D_Delta_As_GaIn = Ga*GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_As_Ga + In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_As_In; V_S_S_Sigma_GaIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_GaIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_GaIn = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_GaIn_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_GaIn = -0; } } group Bands_kp8 { crystal_def = "zb"; In = GaInAs:In; Ga = 1.0-In; luttinger_gamma1 = Ga*GaAs:Bands:TB:Bands_kp8:luttinger_gamma1 + In*InAs:Bands:TB:Bands_kp8:luttinger_gamma1; luttinger_gamma2 = Ga*GaAs:Bands:TB:Bands_kp8:luttinger_gamma2 + In*InAs:Bands:TB:Bands_kp8:luttinger_gamma2; luttinger_gamma3 = Ga*GaAs:Bands:TB:Bands_kp8:luttinger_gamma3 + In*InAs:Bands:TB:Bands_kp8:luttinger_gamma3; Pcv = Ga*GaAs:Bands:TB:Bands_kp8:Pcv + In*InAs:Bands:TB:Bands_kp8:Pcv; Ev = Ga*GaAs:Bands:TB:Bands_kp8:Ev + In*InAs:Bands:TB:Bands_kp8:Ev; Eg = Ga * GaAs:Bands:TB:Bands_kp8:Eg + In * InAs:Bands:TB:Bands_kp8:Eg - 0.475*Ga*(1 - Ga) + Ev;// bowing parameter 0.475 ? SO_Coupling = Ga*GaAs:Bands:TB:Bands_kp8:SO_Coupling + In*InAs:Bands:TB:Bands_kp8:SO_Coupling; Ch_eff_mass = Ga*GaAs:Bands:TB:Bands_kp8:Ch_eff_mass + In*InAs:Bands:TB:Bands_kp8:Ch_eff_mass; ac = Ga*GaAs:Bands:TB:Bands_kp8:ac + In*InAs:Bands:TB:Bands_kp8:ac; av = Ga*GaAs:Bands:TB:Bands_kp8:av + In*InAs:Bands:TB:Bands_kp8:av; b = Ga*GaAs:Bands:TB:Bands_kp8:b + In*InAs:Bands:TB:Bands_kp8:b; d = Ga*GaAs:Bands:TB:Bands_kp8:d + In*InAs:Bands:TB:Bands_kp8:d; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; band_ind = 14.0; group Misc { bandmodel = 6.0; nparam = 18; Ec_ind = 12; Ehh_ind = 10; Elh_ind = 8; Eso_ind = 6; } } } // TB } // Bands } //Al0.48In0.52As has only been fitted with the correct bandedge, not the effective mass group AlIn52As { //This set of parameters are fitted using opt_eng_python.py in src/simulations/Python/Solver/. Only E-k are fitted. Al = 0.48; In = 0.52; group Lattice { Al = 0.48; In = 0.52; a_lattice = 0.48 * AlAs:Lattice:a_lattice+0.52*InAs:Lattice:a_lattice ; cation = AlIn; anion = As; crystal_structure = "zincblende"; bond_length_AlIn_As = sqrt(3)/4*a_lattice; bond_length_As_AlIn = sqrt(3)/4*a_lattice; bond_length_In_As = InAs:Lattice:bond_length_In_As; bond_length_As_In = InAs:Lattice:bond_length_In_As; epsilon_dc = (1.0-Al) * InAs:Lattice:epsilon_dc + Al * AlAs:Lattice:epsilon_dc + 0.23; } group Bands { group BandEdge { variables = "Al Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = 0.48; In = 0.52; // defaults Ec = Al*AlAs:Bands:BandEdge:Ec + (1.0-Al)*InAs:Bands:BandEdge:Ec; Ev = In*InAs:Bands:BandEdge:Ev + Al*AlAs:Bands:BandEdge:Ev; Ev_ref = "following Batey & Wright 85"; Eg = min2(Eg_Gamma, Eg_X); Eg_ref = "def"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(AlAs:Bands:BandEdge:Ev_hh-InAs:Bands:BandEdge:Ev_hh))^2*In*Al; Vx_alloy_hh_ref = "Alloy disorder potential"; ml_hh = Al*AlAs:Bands:BandEdge:ml_hh + In*InAs:Bands:BandEdge:ml_hh; mt_hh = ml_hh; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(AlAs:Bands:BandEdge:Ev_lh-InAs:Bands:BandEdge:E_lh))^2*In*Al; Vx_alloy_lh_ref = "Alloy disorder potential"; ml_lh = Al*AlAs:Bands:BandEdge:ml_lh + In*InAs:Bands:BandEdge:ml_lh; mt_lh = ml_lh; // split-off Ev_so = In*InAs:Bands:BandEdge:Ev_so + Al*AlAs:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(AlAs:Bands:BandEdge:Ev_so:E-InAs:Bands:BandEdge:Ev_so))^2*In*Al; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = In*InAs:Bands:BandEdge:Ec_Gamma + Al*AlAs:Bands:BandEdge:Ec_Gamma - 0.698*Al*In; Ec_Gamma_ref = "Casey & Panish"; ml_Gamma = Al*AlAs:Bands:BandEdge:ml_Gamma + In*InAs:Bands:BandEdge:ml_Gamma; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; Vx_alloy_Gamma = (abs(AlAs:Bands:BandEdge:Ec_Gamma-InAs:Bands:BandEdge:Ec_Gamma))^2*In*Al; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = In*InAs:Bands:BandEdge:Ec_L + Al*AlAs:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW"; Eg_L = Ec_L - Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = In*InAs:Bands:BandEdge:Ec_X + Al*AlAs:Bands:BandEdge:Ec_X; Ec_X_ref = "FCW"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; mstar_c_dos = ml_Gamma; mstar_v_dos = (ml_hh^1.5 + ml_lh^1.5)^(2.0/3.0) ; } group TB { group sp3d5sstar { group param_Klimeck { E_S_AlIn = 0.00522885043264; E_Px_AlIn = 6.7649935142; E_Py_AlIn = 6.7649935142; E_Pz_AlIn = 6.7649935142; E_S_As = -5.56899669458; E_Px_As = 4.36064469224; E_Py_As = 4.36064469224; E_Pz_As = 4.36064469224; V_S_S_Sigma_AlIn_As = -1.64532755123; V_S_P_Sigma_AlIn_As = 2.93414762482; V_S_P_Sigma_As_AlIn = 2.79558491028; V_P_P_Sigma_AlIn_As = 4.3681298007; V_P_P_Pi_AlIn_As = -1.56404519888; E_Dxy_AlIn = 13.0895147765; E_Dyz_AlIn = 13.0895147765; E_Dxz_AlIn = 13.0895147765; E_Dz2_AlIn = 13.9943041638; E_Dx2~y2_AlIn = 13.9943041638; E_Dxy_As = 13.5136730156; E_Dyz_As = 13.5136730156; E_Dxz_As = 13.5136730156; E_Dz2_As = 13.0003862026; E_Dx2~y2_As = 13.0003862026; V_S_D_Sigma_AlIn_As = -2.40351635115; V_P_D_Sigma_AlIn_As = -1.53768528923; V_P_D_Pi_AlIn_As = 2.66996447519; V_S_D_Sigma_As_AlIn = -2.71099519256; V_P_D_Sigma_As_AlIn = -2.06527371162; V_P_D_Pi_As_AlIn = 2.31101906819; V_D_D_Sigma_AlIn_As = -1.67071821343; V_D_D_Pi_AlIn_As = 2.32080716921; V_D_D_Delta_AlIn_As = -1.09438293948; E_Sstar_AlIn = 22.4083707184; E_Sstar_As = 19.1164889747; V_Sstar_P_Sigma_AlIn_As = 0.874295394973; V_Sstar_D_Sigma_AlIn_As = -1.59000095848; V_Sstar_S_Sigma_AlIn_As = -1.99996000581; V_S_Sstar_Sigma_AlIn_As = -2.21167369113; V_Sstar_Sstar_Sigma_AlIn_As = -3.00130761927; V_Sstar_P_Sigma_As_AlIn = 2.03278405553; V_Sstar_D_Sigma_As_AlIn = -1.26909935646; SO_S_AlIn = 5.79547141878e-16; SO_P_AlIn = 0.187352213492; SO_D_AlIn = 3.56822700687e-10; SO_S_As = 0.0; SO_P_As = 0.48917394018; SO_D_As = -9.93357242579e-10; rule[strain_$param$_AlIn_As] = 0; rule[strain_$param$_As_AlIn] = 0; Energy_shift = 0; //rule[strain_$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As; //rule[strain_$param$_As_In] = In; rule[$param$_As_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In; rule[$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As; rule[$param$_As_GaIn] = (1-GaInAs:Ga) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + GaInAs:Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = (1-GaInAs:Ga) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + GaInAs:Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; V_S_S_Sigma_AlIn_H = -10;//-1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = 10*sqrt(3);//defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; V_S_S_Sigma_As_H = -10;//-1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = 10*sqrt(3);//defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; } } group sp3d5sstar_SO { group param_Klimeck { E_S_AlIn = 0.00522885043264; E_Px_AlIn = 6.7649935142; E_Py_AlIn = 6.7649935142; E_Pz_AlIn = 6.7649935142; E_S_As = -5.56899669458; E_Px_As = 4.36064469224; E_Py_As = 4.36064469224; E_Pz_As = 4.36064469224; V_S_S_Sigma_AlIn_As = -1.64532755123; V_S_P_Sigma_AlIn_As = 2.93414762482; V_S_P_Sigma_As_AlIn = 2.79558491028; V_P_P_Sigma_AlIn_As = 4.3681298007; V_P_P_Pi_AlIn_As = -1.56404519888; E_Dxy_AlIn = 13.0895147765; E_Dyz_AlIn = 13.0895147765; E_Dxz_AlIn = 13.0895147765; E_Dz2_AlIn = 13.9943041638; E_Dx2~y2_AlIn = 13.9943041638; E_Dxy_As = 13.5136730156; E_Dyz_As = 13.5136730156; E_Dxz_As = 13.5136730156; E_Dz2_As = 13.0003862026; E_Dx2~y2_As = 13.0003862026; V_S_D_Sigma_AlIn_As = -2.40351635115; V_P_D_Sigma_AlIn_As = -1.53768528923; V_P_D_Pi_AlIn_As = 2.66996447519; V_S_D_Sigma_As_AlIn = -2.71099519256; V_P_D_Sigma_As_AlIn = -2.06527371162; V_P_D_Pi_As_AlIn = 2.31101906819; V_D_D_Sigma_AlIn_As = -1.67071821343; V_D_D_Pi_AlIn_As = 2.32080716921; V_D_D_Delta_AlIn_As = -1.09438293948; E_Sstar_AlIn = 22.4083707184; E_Sstar_As = 19.1164889747; V_Sstar_P_Sigma_AlIn_As = 0.874295394973; V_Sstar_D_Sigma_AlIn_As = -1.59000095848; V_Sstar_S_Sigma_AlIn_As = -1.99996000581; V_S_Sstar_Sigma_AlIn_As = -2.21167369113; V_Sstar_Sstar_Sigma_AlIn_As = -3.00130761927; V_Sstar_P_Sigma_As_AlIn = 2.03278405553; V_Sstar_D_Sigma_As_AlIn = -1.26909935646; SO_S_AlIn = 5.79547141878e-16; SO_P_AlIn = 0.187352213492; SO_D_AlIn = 3.56822700687e-10; SO_S_As = 0.0; SO_P_As = 0.48917394018; SO_D_As = -9.93357242579e-10; rule[strain_$param$_AlIn_As] = 0; rule[strain_$param$_As_AlIn] = 0; Energy_shift = 0; //rule[strain_$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As; //rule[strain_$param$_As_In] = In; rule[$param$_As_In] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In; rule[$param$_In_As] = InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As; rule[$param$_As_GaIn] = (1-GaInAs:Ga) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + GaInAs:Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = (1-GaInAs:Ga) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + GaInAs:Ga * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; V_S_S_Sigma_AlIn_H = -10;//-1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = 10*sqrt(3);//defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; V_S_S_Sigma_As_H = -10;//-1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = 10*sqrt(3);//defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; } } } } } // AlInAs from GaAs.mat substrate file group AlInAs { type = "III_V"; alloy = true; //x must be set from outside Al = x; In = 1-x; default_rule = AlInAs:x * (AlAs:$subgroup$$param$) + (1.0 - AlInAs:x)*InAs:$subgroup$$param$; group Lattice { variables = "Al Phys:Tkel"; cation = AlIn; anion = As; default_rule = AlInAs:x * (AlAs:Lattice:$param$) + (1.0 - AlInAs:x)*InAs:Lattice:$param$; strain_alpha_As_AlIn = AlInAs:x * (AlAs:Lattice:strain_alpha_Al_As) + (1.0 - AlInAs:x)*(InAs:Lattice:strain_alpha_In_As); strain_alpha_AlIn_As = strain_alpha_As_AlIn; strain_beta_As_AlIn_AlIn = AlInAs:x * (AlAs:Lattice:strain_beta_As_Al_Al) + (1.0 - AlInAs:x)*(InAs:Lattice:strain_beta_As_In_In); strain_beta_AlIn_As_As = AlInAs:x * (AlAs:Lattice:strain_beta_Al_As_As) + (1.0 - AlInAs:x)*(InAs:Lattice:strain_beta_In_As_As); strain_beta_As_AlIn_GaIn = sqrt(AlInAs:Lattice:strain_beta_As_AlIn_AlIn * GaInAs:Lattice:strain_beta_As_GaIn_GaIn); strain_alpha_GaIn_As = GaInAs:Lattice:strain_alpha_GaIn_As; strain_alpha_As_GaIn = strain_alpha_GaIn_As ; strain_beta_As_GaIn_GaIn = GaInAs:Lattice:strain_beta_As_GaIn_GaIn ; bond_length_AlIn_As = AlInAs:x * (AlAs:Lattice:bond_length_Al_As) + (1.0 - AlInAs:x)*(InAs:Lattice:bond_length_In_As); bond_length_As_AlIn = bond_length_AlIn_As; Al_mass = 26.98; As_mass = 74.9216; In_mass = 114.818; AlIn_mass = AlInAs:x * Al_mass + (1- AlInAs:x) * In_mass; group Random { cation = "(Al,In)"; } } group Bands { group BandEdge { variables = "Al Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlInAs:Al; In = 1.0-Al; // defaults Ec = Al*AlAs:Bands:BandEdge:Ec + (1.0-Al)*InAs:Bands:BandEdge:Ec; Ev = if_else(Phys:AbsEnergy > 0, In*InAs:Bands:BandEdge:Ev+Al*AlAs:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; Eg = min2(Eg_Gamma, Eg_X); Eg_ref = "def"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(AlAs:Bands:BandEdge:Ev_hh-InAs:Bands:BandEdge:Ev_hh))^2*In*Al; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(AlAs:Bands:BandEdge:Ev_lh-InAs:Bands:BandEdge:E_lh))^2*In*Al; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = In*InAs:Bands:BandEdge:Ev_so + Al*AlAs:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(AlAs:Bands:BandEdge:Ev_so:E-InAs:Bands:BandEdge:Ev_so))^2*In*Al; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = In*InAs:Bands:BandEdge:Ec_Gamma + Al*AlAs:Bands:BandEdge:Ec_Gamma - 0.698*Al*In; Ec_Gamma_ref = "Casey & Panish"; ml_Gamma = Al*AlAs:Bands:BandEdge:ml_Gamma + In*InAs:Bands:BandEdge:ml_Gamma; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; Vx_alloy_Gamma = (abs(AlAs:Bands:BandEdge:Ec_Gamma-InAs:Bands:BandEdge:Ec_Gamma))^2*In*Al; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = In*InAs:Bands:BandEdge:Ec_L + Al*AlAs:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW"; Eg_L = Ec_L - Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = In*InAs:Bands:BandEdge:Ec_X + Al*AlAs:Bands:BandEdge:Ec_X; Ec_X_ref = "FCW"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; electron_affinity = AlInAs:x * (AlAs:Bands:BandEdge:electron_affinity ) + (1 - AlInAs:x) * (InAs:Bands:BandEdge:electron_affinity) ; } group TB { group s { group param_zincblende { E_S_AlIn = AlInAs:x * AlAs:Bands:TB:s:param_zincblende:E_S_Al + (1 - AlInAs:x )*InAs:Bands:TB:s:param_zincblende:E_S_In ; E_S_As = AlInAs:x * AlAs:Bands:TB:s:param_zincblende:E_S_As + (1 - AlInAs:x )*InAs:Bands:TB:s:param_zincblende:E_S_As ; V_S_S_Sigma_AlIn_As = AlInAs:x * AlAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_Al_As + (1 - AlInAs:x )*InAs:Bands:TB:s:param_zincblende:V_S_S_Sigma_In_As ; V_S_S_Sigma_As_AlIn = V_S_S_Sigma_AlIn_As; V_S_S_Sigma_H_AlIn = -1.0 * defaults:global_passivation_parameter; V_S_S_Sigma_AlIn_H = V_S_S_Sigma_H_AlIn; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_S_Sigma_H_As = V_S_S_Sigma_As_H; } } group sp3d5sstar{ group param_Klimeck { Al = AlInAs:x; In = 1.0-Al; E_S_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_As; E_Px_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_As; E_Py_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_As; E_Pz_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_As; E_Sstar_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_As; //SO_S_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_S_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_S_As; //SO_P_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_P_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_P_As; E_S_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_S_Al; E_Px_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Px_Al; E_Py_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Py_Al; E_Pz_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Pz_Al; E_Sstar_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Sstar_Al; //SO_S_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_S_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_S_Al; //SO_P_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_P_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:SO_P_Al; E_Dxy_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_Al; E_Dyz_AlIn = E_Dxy_AlIn; E_Dz2_AlIn = E_Dxy_AlIn; E_Dxz_AlIn = E_Dxy_AlIn; E_Dx2~y2_AlIn = E_Dxy_AlIn; SO_D_AlIn = 0; E_Dxy_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:E_Dxy_As; E_Dyz_As = E_Dxy_As; E_Dz2_As = E_Dxy_As; E_Dxz_As = E_Dxy_As; E_Dx2~y2_As = E_Dxy_As; //SO_D_As = 0; V_S_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlIn_As = In*InAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_In_As + Al*AlAs:Bands:TB:sp3d5sstar:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; rule[$param$_As_GaIn] = (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_In + GaInAs:x * GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_In_As + GaInAs:x * GaAs:Bands:TB:sp3d5sstar:param_Klimeck:$param1$_Ga_As; } } group sp3d5sstar_SO{ group param_Klimeck { //defined by Daniel Mejia Al = AlInAs:x; In = 1.0-Al; E_S_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_As; E_Px_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_As; E_Py_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_As; E_Pz_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_As; E_Sstar_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_As; SO_S_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_As; SO_P_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_As; E_S_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_S_Al; E_Px_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Px_Al; E_Py_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Py_Al; E_Pz_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Pz_Al; E_Sstar_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Sstar_Al; SO_S_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_S_Al; SO_P_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:SO_P_Al; E_Dxy_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_Al; E_Dyz_AlIn = E_Dxy_AlIn; E_Dz2_AlIn = E_Dxy_AlIn; E_Dxz_AlIn = E_Dxy_AlIn; E_Dx2~y2_AlIn = E_Dxy_AlIn; SO_D_AlIn = 0; E_Dxy_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:E_Dxy_As; E_Dyz_As = E_Dxy_As; E_Dz2_As = E_Dxy_As; E_Dxz_As = E_Dxy_As; E_Dx2~y2_As = E_Dxy_As; SO_D_As = 0; V_S_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_Al_As; V_S_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_P_Sigma_As_Al; V_P_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_Al_As; V_P_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Sigma_As_Al; V_Sstar_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Al_As; V_Sstar_P_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_P_Sigma_As_Al; V_S_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_Al_As; V_S_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_D_Sigma_As_Al; V_P_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_Al_As; V_P_D_Pi_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_D_Pi_As_Al; V_Sstar_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_Al_As; V_Sstar_D_Sigma_As_AlIn = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_D_Sigma_As_Al; V_S_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_S_Sigma_Al_As; V_Sstar_S_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_Al_As; V_S_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_S_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_S_Sstar_Sigma_Al_As; V_Sstar_Sstar_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_Al_As; V_P_P_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Sigma_Al_As; V_P_P_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_P_P_Pi_Al_As; V_D_D_Sigma_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Sigma_Al_As; V_D_D_Pi_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_As_In + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Pi_Al_As; V_D_D_Delta_AlIn_As = In*InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_In_As + Al*AlAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:V_D_D_Delta_Al_As; V_S_S_Sigma_AlIn_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_AlIn = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_AlIn = -0; V_S_S_Sigma_As_H = -1.0*defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_D_Sigma_H_As = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_AlIn_H = -0; V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_AlIn = -0; rule[$param$_As_GaIn] = (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_In + GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_As_Ga; rule[$param$_GaIn_As] = (1-GaInAs:x) * InAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_In_As + GaInAs:x * GaAs:Bands:TB:sp3d5sstar_SO:param_Klimeck:$param1$_Ga_As; } } group cb_vb { variables = "Al Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlInAs:Bands:BandEdge:Ec_Gamma; param2 = AlInAs:Bands:BandEdge:ml_Gamma; param3 = AlInAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlInAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlInAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlInAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlInAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = AlInAs:Bands:BandEdge:Ec_L - 0.15; } } } //////////////////////// // TERNARY PHOSPHIDES // //////////////////////// group GaInP { type = "III_V"; group Lattice { variables = "In Phys:Tkel"; } group Bands { group BandEdge { variables = "In Phys:Tkel Phys:eps_par Phys:eps_hydro"; In = GaInP:In; Ga = 1.0-In; // defaults Eg = Ec_Gamma; Eg_ref = "def"; Ec = In*InP:Bands:BandEdge:Ec + (1.0-In)*GaP:Bands:BandEdge:Ec; Ev = if_else(Phys:AbsEnergy > 0, Ga*GaP:Bands:BandEdge:Ev+In*InP:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; // heavy hole Ev_hh = GaInP:Bands:BandEdge:Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(GaP:Bands:BandEdge:Ev_hh - InP:Bands:BandEdge:Ev_hh))^2*Ga*In; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = GaInP:Bands:BandEdge:Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(GaP:Bands:BandEdge:Ev_lh - InP:Bands:BandEdge:Ev_lh))^2*Ga*In; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = Ga*GaP:Bands:BandEdge:Ev_so + In*InP:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(GaP:Bands:BandEdge:Ev_so - InP:Bands:BandEdge:Ev_so))^2*Ga*In; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = Ga*GaP:Bands:BandEdge:Ec_Gamma + In*InP:Bands:BandEdge:Ec_Gamma-0.786*In*Ga; Ec_Gamma_ref = "Casey & Panish"; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; ml_Gamma = In*InP:Bands:BandEdge:ml_Gamma + Ga*GaP:Bands:BandEdge:ml_Gamma; Vx_alloy_Gamma = (GaP:Bands:BandEdge:Ec_Gamma - InP:Bands:BandEdge:Ec_Gamma)^2*In*Ga; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = Ga*GaP:Bands:BandEdge:Ec_L + In*InP:Bands:BandEdge:Ec_L - 0.5*In*Ga; Ec_L_ref = "Casey & Panish"; Eg_L = Ec_L - Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = Ga*GaP:Bands:BandEdge:Ec_X + In*InP:Bands:BandEdge:Ec_X - 0.2*In*Ga; Ec_X_ref = "Casey & Panish"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; } group TB { group cb_vb { variables = "In Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = GaInP:Bands:BandEdge:Ec_Gamma; param2 = GaInP:Bands:BandEdge:ml_Gamma; param3 = GaInP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = GaInP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaInP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = GaInP:Bands:BandEdge:Ec_L - 0.15; } } } group AlInP { type = "III_V"; group Lattice { variables = "Al Phys:Tkel"; } group Bands { group BandEdge { variables = "Al Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlInP:Al; In = 1.0-Al; // defaults Ec = Al*AlP:Bands:BandEdge:Ec + (1.0-Al)*InP:Bands:BandEdge:Ec; Eg = min2(Eg_Gamma, Eg_X); Eg_ref = "def"; Ev = if_else(Phys:AbsEnergy > 0, In*InP:Bands:BandEdge:Ev + Al*AlP:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(InP:Bands:BandEdge:Ev_hh - AlP:Bands:BandEdge:Ev_hh))^2*In*Al; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(InP:Bands:BandEdge:Ev_lh - AlP:Bands:BandEdge:Ev_lh))^2*In*Al; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = In*InP:Bands:BandEdge:Ev_so + Al*AlP:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(InP:Bands:BandEdge:V_so:E - AlP:Bands:BandEdge:V_so:E))^2*In*Al; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = In*InP:Bands:BandEdge:Ec_Gamma + Al*AlP:Bands:BandEdge:Ec_Gamma; Ec_Gamma_ref = "FCW"; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; ml_Gamma = Al*AlP:Bands:BandEdge:ml_Gamma + In*InP:Bands:BandEdge:ml_Gamma; Vx_alloy_Gamma = (AlP:Bands:BandEdge:Ec_Gamma - InP:Bands:BandEdge:Ec_Gamma)^2*In*Al; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = In*InP:Bands:BandEdge:Ec_L + Al*AlP:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW"; Eg_L = Ec_L - Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = In*InP:Bands:BandEdge:Ec_X + Al*AlP:Bands:BandEdge:Ec_X; Ec_X_ref = "FCW"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; } group TB { group cb_vb { variables = "Al Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlInP:Bands:BandEdge:Eg_Gamma; param2 = AlInP:Bands:BandEdge:ml_Gamma; param3 = AlInP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlInP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlInP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlInP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlInP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = AlInP:Bands:BandEdge:Ec_L - 0.15; } } } group AlGaP { group Bands { group BandEdge { variables = "Al Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlGaP:Al; Ga = 1.0-Al; // defaults Eg = Ec_X; Eg_ref = "def"; Ec = Al*AlP:Bands:BandEdge:Ec + (1.0-Al)*GaP:Bands:BandEdge:Ec; Ev = if_else(Phys:AbsEnergy > 0, Ga*GaP:Bands:BandEdge:Ev+Al*AlP:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(GaP:Bands:BandEdge:Ev_hh - AlP:Bands:BandEdge:Ev_hh))^2*Ga*Al; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(GaP:Bands:BandEdge:Ev_lh - AlP:Bands:BandEdge:Ev_lh))^2*Ga*Al; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = Ga*GaP:Bands:BandEdge:Ev_so + Al*AlP:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(GaP:Bands:BandEdge:Ev_so - AlP:Bands:BandEdge:Ev_so))^2*Ga*Al; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = Ga*GaP:Bands:BandEdge:Ec_Gamma + Al*AlP:Bands:BandEdge:Ec_Gamma; Ec_Gamma_ref = "FCW"; a_def_Gamma = 0.0; ml_Gamma = Al*AlP:Bands:BandEdge:ml_Gamma + Ga*GaP:Bands:BandEdge:ml_Gamma; Eg_Gamma = Ec_Gamma-Ev; Eg_Gamma_ref = "def"; Vx_alloy_Gamma = (abs(AlP:Bands:BandEdge:Ec_Gamma - GaP:Bands:BandEdge:Ec_Gamma))^2*Al*Ga; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = Ga*GaP:Bands:BandEdge:Ec_L + Al*AlP:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW"; Eg_L = Ec_L-Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = Ga*GaP:Bands:BandEdge:Ec_X + Al*AlP:Bands:BandEdge:Ec_X; Ec_X_ref = "FCW"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; } group TB { group cb_vb { variables = "Al Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlGaP:Bands:BandEdge:Ec_Gamma; param2 = AlGaP:Bands:BandEdge:ml_Gamma; param3 = AlGaP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlGaP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlGaP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlGaP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlGaP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = AlGaP:Bands:BandEdge:Ec_L - 0.15; } } } ///////////////////////// // TERNARY ANTIMONIDES // ///////////////////////// group GaInSb { type = "III_V"; group Lattice { variables = "In Phys:Tkel"; } group Bands { group BandEdge { variables = "In Phys:Tkel Phys:eps_par Phys:eps_hydro"; In = GaInSb:In; Ga = 1.0-In; // defaults Ev = Ga*GaSb:Bands:BandEdge:Ev + In*InSb:Bands:BandEdge:Ev; Ec = In*InSb:Bands:BandEdge:Ec + Ga*GaSb:Bands:BandEdge:Ec; Eg = Ec - Ev; Eg_ref = "def"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(GaSb:Bands::Ev_hh - InSb:Bands:BandEdge:Ev_hh))^2*Ga*In; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(GaSb:Bands:BandEdge:Ev_lh - InSb:Bands:BandEdge:Ev_lh))^2*Ga*In; Vx_alloy_lh_ref = "Alloy disorder potential"; // spin-orbit Ev_so = Ga*GaSb:Bands:BandEdge:Ev_so + In*InSb:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(GaSb:Bands:BandEdge:Ev_so - InSb:Bands:BandEdge:Ev_so))^2*Ga*In; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = Ga*GaSb:Bands:BandEdge:Ec_Gamma + In*InSb:Bands:BandEdge:Ec_Gamma; Eg_Gamma = Ec_Gamma-Ev; Eg_Gamma_ref = "def"; ml_Gamma = In*InSb:Bands:BandEdge:ml_Gamma + Ga*GaSb:Bands:BandEdge:ml_Gamma; Vx_alloy_Gamma = (GaSb:Bands:BandEdge:Ec_Gamma - InSb:Bands:BandEdge:Ec_Gamma)^2*In*Ga; Vx_alloy_Gamma_ref = "Alloy disorder potential"; } group TB { group cb_vb { variables = "In Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = GaInSb:Bands:BandEdge:Ec_Gamma; param2 = GaInSb:Bands:BandEdge:ml_Gamma; param3 = GaInSb:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = GaInSb:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaInSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaInSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaInSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } } } group AlGaSb { alloy = true; Al=x; default_rule = AlGaSb:x * (AlSb:$subgroup$$param$) + (1.0 - AlGaSb:x)*(GaSb:$subgroup$$param$); type = "III_V"; group Lattice { Al = AlGaSb:Al; Ga = 1.0-Al; cation ="AlGa"; anion = "Sb"; crystal_structure = "zincblende"; group Random { cation = "(Al,Ga)"; } a_lattice = (1.0 - AlGaSb:x) * GaAs:Lattice:a_lattice + AlGaSb:x * AlAs:Lattice:a_lattice; variables = "Al Phys:Tkel"; } group Bands { group BandEdge { variables = "Al Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlGaSb:Al; Ga = 1.0-Al; // defaults Ev = Ga*GaSb:Bands:BandEdge:Ev + Al*AlSb:Bands:BandEdge:Ev; Ec = Al*AlSb:Bands:BandEdge:Ec + Ga*GaSb:Bands:BandEdge:Ec; Eg = Ec-Ev; Eg_ref = "def"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; ml_hh = Al*AlSb:Bands:BandEdge:ml_hh + Ga*GaSb:Bands:BandEdge:ml_hh; mt_hh = Al*AlSb:Bands:BandEdge:mt_hh + Ga*GaSb:Bands:BandEdge:mt_hh; Vx_alloy_hh = (abs(GaSb:Bands:BandEdge:Ev_hh - AlSb:Bands:BandEdge:Ev_hh))^2*Ga*Al; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; ml_lh = Al*AlSb:Bands:BandEdge:ml_lh + Ga*GaSb:Bands:BandEdge:ml_lh; mt_lh = Al*AlSb:Bands:BandEdge:mt_lh + Ga*GaSb:Bands:BandEdge:mt_lh; Vx_alloy_lh = (abs(GaSb:Bands:BandEdge:Ev_lh - AlSb:Bands:BandEdge:Ev_lh))^2*Ga*Al; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = Ga*GaSb:Bands:BandEdge:Ev_so + Al*AlSb:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; ml_so = Al*AlSb:Bands:BandEdge:ml_so + Ga*GaSb:Bands:BandEdge:ml_so; mt_so = Al*AlSb:Bands:BandEdge:mt_so + Ga*GaSb:Bands:BandEdge:mt_so; Vx_alloy_so = (abs(GaSb:Bands:BandEdge:V_so:E-AlSb:Bands:BandEdge:V_so:E))^2*Ga*Al; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = Ga*GaSb:Bands:BandEdge:Ec_Gamma + Al*AlSb:Bands:BandEdge:Ec_Gamma; Eg_Gamma = Ec_Gamma-Ev; Eg_Gamma_ref = "def"; ml_Gamma = Al*AlSb:Bands:BandEdge:ml_Gamma + Ga*GaSb:Bands:BandEdge:ml_Gamma; mt_Gamma = Al*AlSb:Bands:BandEdge:mt_Gamma + Ga*GaSb:Bands:BandEdge:mt_Gamma; Vx_alloy_Gamma = (abs(GaSb:Bands:BandEdge:Ec_Gamma - AlSb:Bands:BandEdge:Ec_Gamma))^2*Al*Ga; Vx_alloy_Gamma_ref = "Alloy disorder potential"; } group TB { group cb_vb { variables = "Al Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlGaSb:Bands:BandEdge:Eg_Gamma; param2 = AlGaSb:Bands:BandEdge:ml_Gamma; param3 = AlGaSb:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlGaSb:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlGaSb:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlGaSb:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlGaSb:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO{ } } // TB } // Bands } /////////////////////////////////// // TERNARY ARSENIDES PHOSPHIDES // /////////////////////////////////// group GaAsP { type = "III_V"; group Lattice { variables = "P Phys:Tkel"; } group Bands { group BandEdge { variables = "P Phys:Tkel Phys:eps_par Phys:eps_hydro"; P = GaAsP:P; As = 1.0-P; // defaults Ec = P*GaP:Bands:BandEdge:Ec + (1.0-P)*GaAs:Bands:BandEdge:Ec; Ev = if_else(Phys:AbsEnergy > 0, P*GaP:Bands:BandEdge:Ev + As*GaAs:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; Eg = (Ec_Gamma < Ec_X) ? Ec_Gamma :: Ec_X ; Eg_ref = "def"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(GaP:Bands:BandEdge:Ev_hh - GaAs:Bands:BandEdge:Ev_hh))^2*P*As; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(GaP:Bands:BandEdge:Ev_lh - GaAs:Bands:BandEdge:Ev_lh))^2*P*As; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = P*GaP:Bands:BandEdge:Ev_so + As*GaAs:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(GaP:Bands:BandEdge:Ev_so - GaAs:Bands:BandEdge:Ev_so))^2*P*As; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = P*GaP:Bands:BandEdge:Ec_Gamma + As*GaAs:Bands:BandEdge:Ec_Gamma - 0.186*As*P; Ec_Gamma_ref = "Casey & Panish"; ml_Gamma = P*GaP:Bands:BandEdge:ml_Gamma + As*GaAs:Bands:BandEdge:ml_Gamma; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; Vx_alloy_Gamma = (abs(GaP:Bands:BandEdge:Ec_Gamma - GaAs:Bands:BandEdge:Ec_Gamma))^2*P*As; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = P*GaP:Bands:BandEdge:Ec_L + As*GaAs:Bands:BandEdge:Ec_L - 0.2*As*P; Ec_L_ref = "Casey & Panish"; Eg_L = Ec_L - Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = P*GaP:Bands:BandEdge:Ec_X + As*GaAs:Bands:BandEdge:Ec_X - 0.21*As*P; Ec_X_ref = "Casey & Panish"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; } group TB { group cb_vb { variables = "P Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = GaAsP:Bands:BandEdge:Eg_Gamma; param2 = GaAsP:Bands:BandEdge:ml_Gamma; param3 = GaAsP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = GaAsP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(GaAsP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(GaAsP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(GaAsP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = GaAsP:Bands:BandEdge:Ec_L - 0.15; } } } group InAsP { type = "III_V"; group Lattice { variables = "P Phys:Tkel"; } group Bands { group BandEdge { variables = "P Phys:Tkel Phys:eps_par Phys:eps_hydro"; P = InAsP:P; As = 1.0-P; // defaults Ec = P*InP:Bands:BandEdge:Ec + (1.0-P)*InAs:Bands:BandEdge:Ec; Ev = if_else(Phys:AbsEnergy > 0, P*InP:Bands:BandEdge:Ev + As*InAs:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; Eg = Eg_Gamma; Eg_ref = "def"; // heavy hole E_hh = Ev; E_hh_ref = "def"; Vx_alloy_hh = (abs(InP:Bands:BandEdge:Ev_hh - InAs:Bands:BandEdge:Ev_hh))^2*P*As; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole E_lh = Ev; E_lh_ref = "def"; Vx_lh_alloy = (abs(InP:Bands:BandEdge:Ev_lh - InAs:Bands:BandEdge:Ev_lh))^2*P*As; Vx_lh_alloy_ref = "Alloy disorder potential"; // split-off E_so = P*InP:Bands:BandEdge:Ev_so + As*InAs:Bands:BandEdge:Ev_so; E_so_ref = "FCW"; Vx_so_alloy = (abs(InP:Bands:BandEdge:Ev_so - InAs:Bands:BandEdge:Ev_so))^2*P*As; Vx_so_alloy_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = P*InP:Bands:BandEdge:Ec_Gamma + As*InAs:Bands:BandEdge:Ec_Gamma - 0.32*As*P; Ec_Gamma_ref = "Casey & Panish"; ml_Gamma = P*InP:Bands:BandEdge:ml_Gamma + As*InAs:Bands:BandEdge:ml_Gamma; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; Vx_alloy_Gamma = (abs(InP:Bands:BandEdge:Ec_Gamma - InAs:Bands:BandEdge:Ec_Gamma))^2*P*As; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = P*InP:Bands:BandEdge:Ec_L + As*InAs:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW"; Eg_L = Ec_L-Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = P*InP:Bands:BandEdge:Ec_X + As*InAs:Bands:BandEdge:Ec_X; Ec_X_ref = "FCW"; Eg_X = Ec_X-Ev; Eg_X_ref = "def"; } group TB { group cb_vb { variables = "P Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = InAsP:Bands:BandEdge:Ec_Gamma; param2 = InAsP:Bands:BandEdge:ml_Gamma; param3 = InAsP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = InAsP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(InAsP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(InAsP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(InAsP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = InAsP:Bands:BandEdge:Ec_L - 0.15; } } } group AlAsP { type = "III_V"; group Lattice { variables = "P Phys:Tkel"; } group Bands { group BandEdge { variables = "P Phys:Tkel Phys:eps_par Phys:eps_hydro"; P = AlAsP:P; As = 1.0-P; // defaults Ec = P*AlP:Bands:BandEdge:Ec + (1.0-P)*AlAs:Bands:BandEdge:Ec; Eg = Eg_X; Eg_ref = "def"; Ev = if_else(Phys:AbsEnergy > 0, P*AlP:Bands:BandEdge:Ev + As*AlAs:Bands:BandEdge:Ev, 0.0); Ev_ref = "following Batey & Wright 85"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "def"; Vx_alloy_hh = (abs(AlP:Bands:BandEdge:Ev_hh - AlAs:Bands:BandEdge:Ev_hh))^2*P*As; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; Vx_alloy_lh = (abs(AlP:Bands:BandEdge:Ev_lh - AlAs:Bands:BandEdge:Ev_lh))^2*P*As; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = P*AlP:Bands:BandEdge:Ev_so + As*AlAs:Bands:BandEdge:Ev_so; Ev_so_ref = "FCW"; Vx_alloy_so = (abs(AlP:Bands:BandEdge:Ev_so - AlAs:Bands:BandEdge:Ev_so))^2*P*As; Vx_alloy_so_ref = "Alloy disorder potential"; // CB at Gamma-point Ec_Gamma = P*AlP:Bands:BandEdge:Ec_Gamma + As*AlAs:Bands:BandEdge:Ec_Gamma; Ec_Gamma_ref = "FCW"; ml_Gamma = P*AlP:Bands:BandEdge:ml_Gamma + As*AlAs:Bands:BandEdge:ml_Gamma; Eg_Gamma = Ec_Gamma - Ev; Eg_Gamma_ref = "def"; Vx_alloy_Gamma = (abs(AlP:Bands:BandEdge:Ec_Gamma - AlAs:Bands:BandEdge:Ec_Gamma))^2*P*As; Vx_alloy_Gamma_ref = "Alloy disorder potential"; // CB at L-point Ec_L = P*AlP:Bands:BandEdge:Ec_L + As*AlAs:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW"; Eg_L = Ec_L - Ev; Eg_L_ref = "def"; // CB at X-point Ec_X = P*AlP:Bands:BandEdge:Ec_X + As*AlAs:Bands:BandEdge:Ec_X; Ec_X_ref = "FCW"; Eg_X = Ec_X - Ev; Eg_X_ref = "def"; } group TB { group cb_vb { variables = "P Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = AlAsP:Bands:BandEdge:Ec_Gamma; param2 = AlAsP:Bands:BandEdge:ml_Gamma; param3 = AlAsP:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = AlAsP:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(AlAsP:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(AlAsP:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(AlAsP:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands group Impurities { group Si { Ei = AlAsP:Bands:BandEdge:Ec_L - 0.15; } } } /////////////////////////////// // SPECIAL TERNARY MATERIALS // /////////////////////////////// group In53GaAs { unit_cell = 0.293435; type = "III_V"; In = 0.53; group Lattice { a_lattice = 0.58687; variables = "Phys:Tkel"; In = In53GaAs:In; mass_dens = In*5.667+(1.0-In)*5.3165; mass_dens_ref = "Interpolate InAs and GaAs"; epsilon_dc = In*14.6+(1.0-In)*(12.40+1.20E-4*Phys:Tkel); epsilon_dc_ref = "Interpolate InAs and GaAs"; epsilon_inf = In*12.25+(1.0-In)*10.89; epsilon_inf_ref = "Interpolate InAs and GaAs"; w_pop = In*0.0296+(1.0-In)*0.036; w_pop_ref = "Interpolate InAs and GaAs"; c11 = In*0.833*10.0+(1.0-In)*1.223*10.0; c11_ref = "Interpolate InAs and GaAs"; c12 = In*0.453*10.0+(1.0-In)*0.571*10.0; c12_ref = "Interpolate InAs and GaAs"; c44 = In*0.396*10.0+(1.0-In)*0.600*10.0; c44_ref = "Interpolate InAs and GaAs"; sv_100 = 3.83+0.90*(1-In); sv_110 = 4.28+0.95*(1-In); sv_111 = 4.42+0.97*(1-In); bdp = In*(-1.8)+(1.0-In)*(-1.7); bdp_ref = "Interpolate InAs and GaAs"; ddp = In*(-3.6)+(1.0-In)*(-4.5); ddp_ref = "Interpolate InAs and GaAs"; cation = "In53Ga"; anion = "As"; crystal_structure = "zincblende"; } group Transport { variables = ""; In = In53GaAs:In; emobility1 = In*30000+(1.0-In)*8000; emobility1_ref = "Interpolate InAs and GaAs"; emobility2 = In*20000+(1.0-In)*4800; emobility2_ref = "Interpolate InAs and GaAs"; emobility3 = In*13000+(1.0-In)*2200; emobility3_ref = "Interpolate InAs and GaAs"; hmobility1 = In*480+(1.0-In)*400; hmobility1_ref = "Interpolate InAs and GaAs"; hmobility2 = In*320+(1.0-In)*320; hmobility2_ref = "Interpolate InAs and GaAs"; hmobility3 = In*50+(1.0-In)*50; hmobility3_ref = "Interpolate InAs and GaAs"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; In = In53GaAs:In; Qc = 0.685;// (CB offset)/(CB+VB offset) w.r.t GaAs? // defaults Eg = 0.743+0.046*(300.0-Phys:Tkel)/(300.0-77.0); Eg_ref = "Vurgaftman 2001"; //Ev = 0.0; //Ev_ref = "definition for the substrate"; Ev = InP:Bands:BandEdge:Ev + 0.345; Ev_ref = "Vurgaftman 2001"; Ec = Ev + Eg; mstar_c_dos = ml_Gamma; mstar_v_dos = (ml_hh^1.5 + ml_lh^1.5)^(2.0/3.0) ; // helpers GaAsEg = 0.743-0.63*(0.0-In)+0.47*(0.0-In)*(0.0-In)+0.046*(300.0-Phys:Tkel)/(300.0-77.0); GaAsEc = Qc*(GaAsEg-Ec) + Ec; GaAsEvhh = GaAsEc-GaAsEg; GaAsEvlh = GaAsEvhh; GaAsEvso = GaAsEvhh-0.341; GaAsEg_L = 1.815-6.05E-4*Phys:Tkel^2/(Phys:Tkel+204); GaAsEc_L = GaAsEvhh+GaAsEg_L; GaAsEg_X = 1.981-4.60E-4*Phys:Tkel^2/(Phys:Tkel+204); GaAsEc_X = GaAsEvhh+GaAsEg_X; GaAs_ml_L = 1.9; GaAs_mt_L = 0.0754; GaAs_ml_X = 1.3; GaAs_mt_X = 0.23; InAsEg = 0.743-0.63*(1.0-In)+0.47*(1.0-In)*(1.0-In)+0.046*(300.0-Phys:Tkel)/(300.0-77.0); InAsEc = Qc*(InAsEg-Ec)+Ec; InAsEvhh = InAsEc-InAsEg; InAsEvlh = InAsEvhh; InAsEvso = InAsEvhh-0.38; InAsEg_L = 2.28-2.50E-4*Phys:Tkel*Phys:Tkel/(Phys:Tkel+75); InAsEc_L = InAsEvhh+InAsEg_L; InAsEg_X = 2.28-2.50E-4*Phys:Tkel*Phys:Tkel/(Phys:Tkel+75); InAsEc_X = InAsEvhh+InAsEg_X; InAs_ml_L = 1.9; InAs_mt_L = 0.0754; InAs_ml_X = 1.3; InAs_mt_X = 0.23; // CB at Gamma-point Ec_Gamma = Ec; Eg_Gamma = Ec_Gamma; Eg_Gamma_ref = "definition for the substrate"; ml_Gamma = 0.044124; mt_Gamma = ml_Gamma; mt_Gamma_ref = "Gamma symmetry"; mstar_2d_dos_Gamma = mt_Gamma; Vx_alloy_Gamma = (abs(GaAsEc-InAsEc))^2.0*In*(1.0-In) ; Vx_alloy_Gamma_ref = "Alloy disorder potential formula constructed with GaAs and InAs explicitly"; // heavy hole Ev_hh = Ev; Ev_hh_ref = "definition"; ml_hh = 0.465; mt_hh = ml_hh; mt_hh_ref = "Gamma symmetry"; mstar_2d_dos_hh = mt_hh; Vx_alloy_hh = (abs(GaAsEvhh-InAsEvhh))^2.0*In*(1.0-In) ; Vx_alloy_hh_ref = "Alloy disorder potential formula constructed with GaAs and InAs explicitly"; // light hole Ev_lh = Ev; Ev_lh_ref = "def"; ml_lh = 0.0503; mt_lh = ml_lh; mt_lh_ref = "Gamma symmetry"; mstar_2d_dos_lh = mt_lh; Vx_alloy_lh = (abs(GaAsEvlh-InAsEvlh))^2.0*In*(1.0-In) ; Vx_alloy_lh_ref = "Alloy disorder potential formula constructed with GaAs and InAs explicitly"; // split-off Ev_so = Ev-0.359252; Ev_so_ref = "temporary"; ml_so = 0.2647; ml_so_ref = "temporary"; mt_so = ml_so; mt_so_ref = "Gamma symmetry"; mstar_2d_dos_so = mt_so; Vx_alloy_so = (abs(GaAsEvso-InAsEvso))^2.0*In*(1.0-In) ; Vx_alloy_so_ref = "Alloy disorder potential formula constructed with GaAs and InAs explicitly"; // CB at L-point Ec_L = In * InAsEc_L + (1.0-In) * GaAsEc_L; Eg_L = In * InAsEg_L + (1.0-In) * GaAsEg_L; ml_L = In * InAs_ml_L + (1.0-In) * GaAs_ml_L; mt_L = In * InAs_mt_L + (1.0-In) * GaAs_mt_L; // CB at X-point Ec_X = In * InAsEc_X + (1.0-In) * GaAsEc_X; Eg_X = In * InAsEg_X + (1.0-In) * GaAsEg_X; ml_X = In * InAs_ml_X + (1.0-In) * GaAs_ml_X; mt_X = In * InAs_mt_X + (1.0-In) * GaAs_mt_X; } group TB { group s { group cubic { V_S_S_Sigma_In53GaAs_In53GaAs = -Phys:hbar*Phys:hbar / (2*In53GaAs:Lattice:a_lattice*In53GaAs:Lattice:a_lattice*In53GaAs:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_In53GaAs = -6.0*V_S_S_Sigma_In53GaAs_In53GaAs + In53GaAs:Bands:BandEdge:Ec; V_S_S_Sigma_In53GaAs_Si = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_In53GaAs_SiO2 = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_In53GaAs_InAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_In53GaAs_InP = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_In53GaAs_InSb = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In52AlAs_In53GaAs = 0.5*(V_S_S_Sigma_In53GaAs_In53GaAs + In52AlAs:Bands:TB:s:cubic:V_S_S_Sigma_In52AlAs_In52AlAs); passivation_potential = 125; V_S_S_Sigma_H_In53GaAs = -1.0 * defaults:global_passivation_parameter; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 2; param1 = In53GaAs:Bands:BandEdge:Eg_Gamma; param2 = In53GaAs:Bands:BandEdge:ml_Gamma; param3 = In53GaAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = In53GaAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar { variables = "kx ky kz"; group param_NEMO1D { //VBO = 0.21*0.53 + 0.0*0.47 - 0.38*0.53*0.47; //VBO_ref = "Vurgaftman 2001 calculated from bowing"; //VBO = 0.0; //VBO_ref = "NEMO-1D InP substrate compliant"; VBO = InP:Bands:BandEdge:Ev + 0.345; VBO_ref = "Vurgaftman 2001"; E_S_As = -9.09756 + VBO; E_Px_As = 0.835313 + VBO; E_Py_As = 0.835313 + VBO; E_Pz_As = 0.835313 + VBO; E_Sstar_As = 7.89541 + VBO; E_S_In53Ga = -2.66188 + VBO; E_Px_In53Ga = 3.58041 + VBO; E_Py_In53Ga = 3.58041 + VBO; E_Pz_In53Ga = 3.58041 + VBO; E_Sstar_In53Ga = 6.66151 + VBO; V_S_S = -5.82; V_X_X = 1.89376; V_X_Y = 4.61063; V_S_P_As_In53Ga = 3.80836; V_S_P_In53Ga_As = 6.97862; V_Sstar_P_As_In53Ga = 4.06793; V_Sstar_P_In53Ga_As = 5.36684; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_In53Ga = V_S_S / 4; V_S_P_Sigma_In53Ga_As = 3^0.5/4 * V_S_P_In53Ga_As; V_S_P_Sigma_As_In53Ga = 3^0.5/4 * V_S_P_As_In53Ga; V_Sstar_S_Sigma_As_In53Ga = 0; V_S_Sstar_Sigma_As_In53Ga = 0; V_Sstar_Sstar_Sigma_As_In53Ga = 0; V_Sstar_P_Sigma_In53Ga_As = 3^0.5/4 * V_Sstar_P_In53Ga_As; V_Sstar_P_Sigma_As_In53Ga = 3^0.5/4 * V_Sstar_P_As_In53Ga; V_P_P_Sigma_As_In53Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In53Ga = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_In53Ga = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In53Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In53Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_H_In53Ga = -0; } kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-9.53777 0.98520 -2.60209 3.64021 7.95520 6.72130 -5.89687 1.89376 4.61063 3.80836 6.50162 4.06793 5.31514 0.00000 0.00000]; param_ref = "Boykin"; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 10; par_BandEdge = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-9.097557 0.835313 -2.661877 3.580413 7.895413 6.661513 -5.820000 1.893760 4.610630 3.808360 6.978620 4.067930 5.366840 0.420000 0.290070]; param_order = "Sa Pxyza Sc Pxyzc STa STc V_S_S V_X_X V_X_Y V_Sa_Pc V_Sc_Pa V_SSa_Pc V_SSc_Pa 3*Lambdaa 3*Lambdac"; param_ref = "Boykin"; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 10; par_BandEdge = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_NEMO1D; param_set_ref = "determines which parameter set is taken by default"; group param_NEMO1D { //VBO = 0.21*0.53 + 0.0*0.47 - 0.38*0.53*0.47; //VBO_ref = "Vurgaftman 2001 calculated from bowing"; //VBO = 0.0; //VBO_ref = "NEMO-1D InP substrate compliant"; VBO = InP:Bands:BandEdge:Ev + 0.345; VBO_ref = "Vurgaftman 2001"; E_S_As = -9.09756 + VBO; E_Px_As = 0.835313 + VBO; E_Py_As = 0.835313 + VBO; E_Pz_As = 0.835313 + VBO; E_Sstar_As = 7.89541 + VBO; SO_S_As = 0; SO_P_As = 0.28; E_S_In53Ga = -2.66188 + VBO; E_Px_In53Ga = 3.58041 + VBO; E_Py_In53Ga = 3.58041 + VBO; E_Pz_In53Ga = 3.58041 + VBO; E_Sstar_In53Ga = 6.66151 + VBO; SO_S_In53Ga = 0; SO_P_In53Ga = 0.19338; V_S_S = -5.82; V_X_X = 1.89376; V_X_Y = 4.61063; V_S_P_As_In53Ga = 3.80836; V_S_P_In53Ga_As = 6.97862; V_Sstar_P_As_In53Ga = 4.06793; V_Sstar_P_In53Ga_As = 5.36684; passivation_potential = 100; param = "[ E_S_In53Ga E_Px_In53Ga E_S_As E_Px_As E_Sstar_In53Ga E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_In53Ga_As V_S_P_As_In53Ga V_Sstar_P_In53Ga_As V_Sstar_P_As_In53Ga 3*SO_P_In53Ga 3*SO_P_As ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_As_In53Ga = V_S_S / 4; V_S_P_Sigma_In53Ga_As = 3^0.5/4 * V_S_P_In53Ga_As; V_S_P_Sigma_As_In53Ga = 3^0.5/4 * V_S_P_As_In53Ga; V_Sstar_S_Sigma_As_In53Ga = 0; V_S_Sstar_Sigma_As_In53Ga = 0; V_Sstar_Sstar_Sigma_As_In53Ga = 0; V_Sstar_P_Sigma_In53Ga_As = 3^0.5/4 * V_Sstar_P_In53Ga_As; V_Sstar_P_Sigma_As_In53Ga = 3^0.5/4 * V_Sstar_P_As_In53Ga; V_P_P_Sigma_As_In53Ga = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In53Ga = (V_X_X - V_X_Y) / 4; // InGaAs-InP coupling parameter - copy-paste from above (InGaAs) V_S_S_Sigma_In53Ga_P = V_S_S_Sigma_As_In53Ga; V_S_P_Sigma_In53Ga_P = V_S_P_Sigma_In53Ga_As; V_S_P_Sigma_P_In53Ga = V_S_P_Sigma_As_In53Ga; V_Sstar_S_Sigma_In53Ga_P = V_Sstar_S_Sigma_As_In53Ga; V_S_Sstar_Sigma_In53Ga_P = V_S_Sstar_Sigma_As_In53Ga; V_Sstar_Sstar_Sigma_In53Ga_P = V_Sstar_Sstar_Sigma_As_In53Ga; V_Sstar_P_Sigma_In53Ga_P = V_Sstar_P_Sigma_In53Ga_As; V_Sstar_P_Sigma_P_In53Ga = V_Sstar_P_Sigma_As_In53Ga; V_P_P_Sigma_In53Ga_P = V_P_P_Sigma_As_In53Ga; V_P_P_Pi_In53Ga_P = V_P_P_Pi_As_In53Ga; V_S_S_Sigma_H_In53Ga = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In53Ga = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In53Ga = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_H_In53Ga = -0; } param = In53GaAs:Bands:TB:Bands_10_so:param; Ev_offset = 0.0; Ev_offset_ref = "definition"; nbands = 20; par_BandEdge = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); Vhh_mlong = mb_Vhh_mlong(param,Ev_offset,par_BandEdge); Vlh_mlong = mb_Vlh_mlong(param,Ev_offset,par_BandEdge); Vso_mlong = mb_Vso_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group cb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 1.0; nparam = 5; Ec_ind = 0; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 1; param1 = In53GaAs:Bands:BandEdge:Eg_Gamma; param2 = In53GaAs:Bands:BandEdge:ml_Gamma; param3 = In53GaAs:unit_cell; param = cp_5to1(param1,param2,param2,param2,param3); Ev_offset = In53GaAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In53GaAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands } group In52AlAs { In = 0.52; unit_cell = 0.293435; type = "III_V"; group Lattice { a_lattice = 0.58687; variables = "Phys:Tkel"; In = In52AlAs:In; Al = 1.0-In; mass_dens = 0.523*5.667+(1.0-0.523)*3.729; mass_dens_ref = "Interpolate InAs and AlAs"; epsilon_dc = 0.532*14.6+(1.0-0.532)*10.06; epsilon_dc_ref = "Interpolate InAs and AlAs"; epsilon_inf = 0.532*12.25+(1.0-0.532)*8.16; epsilon_inf_ref = "Interpolate InAs and AlAs"; w_pop = 0.532*0.0296+(1.0-0.532)*0.05009; w_pop_ref = "Interpolate InAs and AlAs"; c11 = 0.532*0.833*10.0+(1.0-0.532)*1.250*10.0; c11_ref = "Interpolate InAs and AlAs"; c12 = 0.532*0.453*10.0+(1.0-0.532)*0.534*10.0; c12_ref = "Interpolate InAs and AlAs"; c44 = 0.532*0.396*10.0+(1.0-0.532)*0.542*10.0; c44_ref = "Interpolate InAs and AlAs"; sv_100 = 0.532*3.83+(1.0-0.532)*(4.73+0.69+0.26); sv_100_ref = "Interpolate InAs and AlAs"; sv_110 = 0.532*4.28+(1.0-0.532)*(5.23+0.78+0.28); sv_110_ref = "Interpolate InAs and AlAs"; sv_111 = 0.532*4.42+(1.0-0.532)*(5.39+0.79+0.30); sv_111_ref = "Interpolate InAs and AlAs"; bdp = 0.532*-1.8+(1.0-0.532)*-1.7; bdp_ref = "Interpolate InAs and AlAs"; ddp = 0.532*-3.6+(1.0-0.532)*-4.5; ddp_ref = "Interpolate InAs and AlAs"; cation = "In52Al"; anion = "As"; crystal_structure = "zincblende"; } group Transport { variables = ""; In = In52AlAs:In; Al = 1.0-In; emobility1 = 0.532*30000+(1.0-0.532)*400; emobility1_ref = "Interpolate InAs and AlAs"; emobility2 = 0.532*20000+(1.0-0.532)*400; emobility2_ref = "Interpolate InAs and AlAs"; emobility3 = 0.532*13000+(1.0-0.532)*40; emobility3_ref = "Interpolate InAs and AlAs"; hmobility1 = 0.532*480+(1.0-0.532)*400; hmobility1_ref = "Interpolate InAs and AlAs"; hmobility2 = 0.532*320+(1.0-0.532)*320; hmobility2_ref = "Interpolate InAs and AlAs"; hmobility3 = 0.532*50+(1.0-0.532)*50; hmobility3_ref = "Interpolate InAs and AlAs"; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; In = In52AlAs:In; Al = 1.0-In; xr = In-0.523; Qc = 0.685;// (CB offset)/(CB+VB offset) w.r.t In53GaAs //defaults //Eg = Eg_Gamma; //Ec = Ec_Gamma; //Ev = Ec-Eg; Ec = Ev + Eg; Eg = Eg_Gamma; Ev = InP:Bands:BandEdge:Ev + 0.155; Ev_ref = "Vurgaftman 2001"; mstar_c_dos = ml_Gamma; mstar_v_dos = (ml_hh^1.5 + ml_lh^1.5)^(2.0/3.0) ; // CB at Gamma-point Eg_Gamma = 1.49 - 2.0*xr + 0.1*xr*xr + 0.023*(300.0-Phys:Tkel)/(300.0-77.0); Ec_Gamma = Qc * (Eg-In53GaAs:Bands:BandEdge:Eg) + In53GaAs:Bands:BandEdge:Ec; ml_Gamma = 0.075; mt_Gamma = mlong; mt_Gamma_ref = "Gamma symmetry"; Vx_alloy_Gamma = abs(AlAs:Bands:BandEdge:Ec_Gamma - InAs:Bands:BandEdge:Ec_Gamma)^2*In*(1.0-In) ; Vx_alloy_Gamma_ref = "Alloy disorder ppotential"; // heavy hole Ev_hh = Ec_Gamma - Eg_Gamma; Ev_hh_ref = "definition"; ml_hh = 0.41; mt_hh = ml_hh; mt_hh_ref = "Gamma symmetry"; Vx_alloy_hh = abs(AlAs:Bands:BandEdge:Ev_hh - InAs:Bands:BandEdge:Ev_hh)^2*In*(1.0-In) ; Vx_alloy_hh_ref = "Alloy disorder potential"; // light hole Ev_lh = Ev_hh; Ev_lh_ref = "def"; ml_lh = 0.096; mt_lh = ml_lh; mt_lh_ref = "Gamma symmetry"; Vx_alloy_lh = abs(AlAs:Bands:BandEdge:V_lh:E - InAs:Bands:BandEdge:V_lh:E)^2*In*(1.0-In) ; Vx_alloy_lh_ref = "Alloy disorder potential"; // split-off Ev_so = Ev_hh - 0.573; Ev_so_ref = "temporary"; ml_so = 0.551; ml_so_ref = "temporary"; mt_so = ml_so; mt_so_ref = "Gamma symmetry"; Vx_alloy_so = abs(AlAs:Bands:BandEdge:Ev_so - InAs:Bands:BandEdge:Ev_so)^2*In*(1.0-In) ; Vx_alloy_so_ref = "Alloy disorder ppotential"; // CB at L-point Ec_L = In*InAs:Bands:BandEdge:Ec_L + Al*AlAs:Bands:BandEdge:Ec_L; Ec_L_ref = "FCW bulk"; Eg_L = Ec_L - (Ec_Gamma - Eg_Gamma); Eg_L_ref = "def"; ml_L = In*InAs:Bands:BandEdge:ml_L + Al*AlAs:Bands:BandEdge:ml_L; ml_L_ref = "bulk"; mt_L = In*InAs:Bands:BandEdge:ml_L + Al*AlAs:Bands:BandEdge:ml_L; mt_L_ref = "bulk"; // CB at X-point Ec_X = In*InAs:Bands:BandEdge:Ec_X + Al*AlAs:Bands:BandEdge:Ec_X; Ec_X_ref = "FCWbulk"; Eg_X = Ec_X - (Ec_Gamma - Eg_Gamma); Eg_X_ref = "def"; ml_X = In*InAs:Bands:BandEdge:ml_X + Al*AlAs:Bands:BandEdge:ml_X; ml_x_ref = "bulk"; mt_X = In*InAs:Bands:BandEdge:ml_X + Al*AlAs:Bands:BandEdge:ml_X; mt_X_ref = "bulk"; } group TB { group s { group cubic { V_S_S_Sigma_In52AlAs_In52AlAs = -Phys:hbar*Phys:hbar / (2*In52AlAs:Lattice:a_lattice*In52AlAs:Lattice:a_lattice*In52AlAs:Bands:BandEdge:ml_Gamma*Phys:me0); E_S_In52AlAs = -6.0*V_S_S_Sigma_In52AlAs_In52AlAs + In52AlAs:Bands:BandEdge:Ec; V_S_S_Sigma_In52AlAs_Si = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + Si:Bands:TB:s:cubic:V_S_S_Sigma_Si_Si); V_S_S_Sigma_Ge_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + Ge:Bands:TB:s:cubic:V_S_S_Sigma_Ge_Ge); V_S_S_Sigma_In52AlAs_SiO2 = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + SiO2:Bands:TB:s:cubic:V_S_S_Sigma_SiO2_SiO2); V_S_S_Sigma_GaAs_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + GaAs:Bands:TB:s:cubic:V_S_S_Sigma_GaAs_GaAs); V_S_S_Sigma_In52AlAs_InAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + InAs:Bands:TB:s:cubic:V_S_S_Sigma_InAs_InAs); V_S_S_Sigma_AlAs_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + AlAs:Bands:TB:s:cubic:V_S_S_Sigma_AlAs_AlAs); V_S_S_Sigma_GaP_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + GaP:Bands:TB:s:cubic:V_S_S_Sigma_GaP_GaP); V_S_S_Sigma_In52AlAs_InP = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + InP:Bands:TB:s:cubic:V_S_S_Sigma_InP_InP); V_S_S_Sigma_AlP_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + AlP:Bands:TB:s:cubic:V_S_S_Sigma_AlP_AlP); V_S_S_Sigma_GaSb_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + GaSb:Bands:TB:s:cubic:V_S_S_Sigma_GaSb_GaSb); V_S_S_Sigma_AlSb_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + AlSb:Bands:TB:s:cubic:V_S_S_Sigma_AlSb_AlSb); V_S_S_Sigma_In52AlAs_InSb = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + InSb:Bands:TB:s:cubic:V_S_S_Sigma_InSb_InSb); V_S_S_Sigma_AlGaAs_In52AlAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + AlGaAs:Bands:TB:s:cubic:V_S_S_Sigma_AlGaAs_AlGaAs); V_S_S_Sigma_In52AlAs_In53GaAs = 0.5*(V_S_S_Sigma_In52AlAs_In52AlAs + In53GaAs:Bands:TB:s:cubic:V_S_S_Sigma_In53GaAs_In53GaAs); passivation_potential = 125; V_S_S_Sigma_H_In52AlAs = -1.0 * defaults:global_passivation_parameter; } param_set = cubic; } group cb_vb { variables = "Phys:Tkel kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 2.0; nparam = 3; Ec_ind = 1; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } param1 = In52AlAs:Bands:BandEdge:Eg_Gamma; param2 = In52AlAs:Bands:BandEdge:ml_Gamma; param3 = In52AlAs:unit_cell; param = cp_3to1(param1,param2,param3); Ev_offset = In52AlAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar { variables = "kx ky kz"; group param_NEMO1D { //VBO = (-0.53+0.21)*0.52 -0.53*0.48 - 0.64*0.52*0.48;// = -0.5805 //VBO_ref = "Vurgaftman 2001 including bowing"; // VBO = 0.0; //VBO = -0.2353; //VBO_ref = "NEMO-1D InP substrate compliant"; VBO = InP:Bands:BandEdge:Ev + 0.155; VBO_ref = "same offset as effective mass"; // VBO=0 seems to have valence band edge at 0 E_S_As = -8.7363 + VBO; E_Px_As = 0.777747 + VBO; E_Py_As = 0.777747 + VBO; E_Pz_As = 0.777747 + VBO; E_Sstar_As = 7.36669 + VBO; E_S_In52Al = -1.88156 + VBO; E_Px_In52Al = 3.57709 + VBO; E_Py_In52Al = 3.57709 + VBO; E_Pz_In52Al = 3.57709 + VBO; E_Sstar_In52Al = 6.65469 + VBO; V_S_S = -5.91; V_X_X = 1.83; V_X_Y = 4.17684; V_S_P_As_In52Al = 4.26641; V_S_P_In52Al_As = 7.06; V_Sstar_P_As_In52Al = 4.07029; V_Sstar_P_In52Al_As = 5.53704; param_ref = "NEMO-1D"; V_S_S_Sigma_As_In52Al = V_S_S / 4; V_S_P_Sigma_In52Al_As = 3^0.5/4 * V_S_P_In52Al_As; V_S_P_Sigma_As_In52Al = 3^0.5/4 * V_S_P_As_In52Al; V_Sstar_S_Sigma_As_In52Al = 0; V_S_Sstar_Sigma_As_In52Al = 0; V_Sstar_Sstar_Sigma_As_In52Al = 0; V_Sstar_P_Sigma_In52Al_As = 3^0.5/4 * V_Sstar_P_In52Al_As; V_Sstar_P_Sigma_As_In52Al = 3^0.5/4 * V_Sstar_P_As_In52Al; V_P_P_Sigma_As_In52Al = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In52Al = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_In52Al = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In52Al = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In52Al = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_H_In52Al = -0; } kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 10.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-8.65792 0.94453 -1.80318 3.65546 7.44507 6.73306 -5.78201 1.85814 4.67184 4.26641 6.74933 3.78029 6.01704 0.00000 0.00000]; param_ref = "Boykin"; Ev_offset = -0.235305; Ev_offset_ref = "definition"; } group Bands_10_so { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 11.0; nparam = 15; Ec_ind = 4; Ehh_ind = 3; Elh_ind = 2; Eso_ind = 1; } param = [-8.736303 0.777747 -1.881563 3.577087 7.366687 6.654687 -5.910000 1.830000 4.176840 4.266410 7.060000 4.070290 5.537040 0.420000 0.215880]; param_ref = "Boykin"; Ev_offset = -0.235305; Ev_offset_ref = "definition"; par_BandEdge = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group sp3sstar_SO { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_NEMO1D; param_set_ref = "determines which parameter set is taken by default"; group param_NEMO1D { //VBO = (-0.53+0.21)*0.52 -0.53*0.48 - 0.64*0.52*0.48;// = -0.5805 //VBO_ref = "Vurgaftman 2001 including bowing"; // VBO = 0.0; //VBO = -0.2353; //VBO_ref = "NEMO-1D InP substrate compliant"; VBO = InP:Bands:BandEdge:Ev + 0.155; VBO_ref = "same offset as effective mass"; // VBO=0 seems to have valence band edge at 0 E_S_As = -8.7363 + VBO; E_Px_As = 0.777747 + VBO; E_Py_As = 0.777747 + VBO; E_Pz_As = 0.777747 + VBO; E_Sstar_As = 7.36669 + VBO; SO_S_As = 0; SO_P_As = 0.28; E_S_In52Al = -1.88156 + VBO; E_Px_In52Al = 3.57709 + VBO; E_Py_In52Al = 3.57709 + VBO; E_Pz_In52Al = 3.57709 + VBO; E_Sstar_In52Al = 6.65469 + VBO; SO_S_In52Al = 0; SO_P_In52Al = 0.14392; V_S_S = -5.91; V_X_X = 1.83; V_X_Y = 4.17684; V_S_P_As_In52Al = 4.26641; V_S_P_In52Al_As = 7.06; V_Sstar_P_As_In52Al = 4.07029; V_Sstar_P_In52Al_As = 5.53704; passivation_potential = 100; param = "[ E_S_In52Al E_Px_In52Al E_S_As E_Px_As E_Sstar_In52Al E_Sstar_As V_S_S V_X_X V_X_Y V_S_P_In52Al_As V_S_P_As_In52Al V_Sstar_P_In52Al_As V_Sstar_P_As_In52Al 3*SO_P_In52Al 3*SO_P_As ]"; param_ref = "NEMO-1D"; // conversion xyz->sp V_S_S_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_S_Sigma_Al_Sb; V_S_P_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_P_Sigma_Al_Sb; V_S_P_Sigma_Sb_In52Al = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_P_Sigma_Sb_Al; V_Sstar_S_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_S_Sigma_Al_Sb; V_P_P_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_P_P_Sigma_Al_Sb; V_P_P_Pi_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_P_P_Pi_Al_Sb; V_Sstar_P_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Al_Sb; V_S_Sstar_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_S_Sstar_Sigma_Al_Sb; V_Sstar_P_Sigma_Sb_In52Al = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_P_Sigma_Sb_Al; V_Sstar_Sstar_Sigma_In52Al_Sb = AlSb:Bands:TB:sp3sstar_SO:param_Klimeck:V_Sstar_Sstar_Sigma_Al_Sb; V_S_S_Sigma_As_In52Al = V_S_S / 4; V_S_P_Sigma_In52Al_As = 3^0.5/4 * V_S_P_In52Al_As; V_S_P_Sigma_As_In52Al = 3^0.5/4 * V_S_P_As_In52Al; V_Sstar_S_Sigma_As_In52Al = 0; V_S_Sstar_Sigma_As_In52Al = 0; V_Sstar_Sstar_Sigma_As_In52Al = 0; V_Sstar_P_Sigma_In52Al_As = 3^0.5/4 * V_Sstar_P_In52Al_As; V_Sstar_P_Sigma_As_In52Al = 3^0.5/4 * V_Sstar_P_As_In52Al; V_P_P_Sigma_As_In52Al = (V_X_X + 2*V_X_Y) / 4; V_P_P_Pi_As_In52Al = (V_X_X - V_X_Y) / 4; V_S_S_Sigma_H_In52Al = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_In52Al = defaults:global_passivation_parameter * sqrt(3); V_S_S_Sigma_As_H = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_As = defaults:global_passivation_parameter * sqrt(3); V_S_Sstar_Sigma_H_As = -0; V_S_Sstar_Sigma_H_In52Al = -0; V_Sstar_S_Sigma_As_H = -0; V_Sstar_S_Sigma_H_In52Al = -0; } param = In52AlAs:Bands:TB:Bands_10_so:param; Ev_offset = In52AlAs:Bands:TB:Bands_10_so:Ev_offset; Ev_offset_ref = "definition"; par_BandEdge = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_Eg = mb_Cgam_Eg(param,Ev_offset,par_BandEdge); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); Vhh_E = mb_Vhh_E(param,Ev_offset,par_BandEdge); Vlh_E = mb_Vlh_E(param,Ev_offset,par_BandEdge); Vso_E = mb_Vso_E(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); Vhh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ehh_ind); Vlh_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Elh_ind); Vso_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Eso_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); C_k_E_all = mb_k_E_all(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } group cb { kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 1.0; nparam = 5; Ec_ind = 0; Ehh_ind = 0; Elh_ind = 0; Eso_ind = 0; } nbands = 1; param1 = In52AlAs:Bands:BandEdge:Eg_Gamma; param2 = In52AlAs:Bands:BandEdge:ml_Gamma; param3 = In52AlAs:unit_cell; param = cp_5to1(param1,param2,param2,param2,param3); Ev_offset = In52AlAs:Bands:BandEdge:Ev_hh; par_BandEdge = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kx,ky); Cgam_E = mb_Cgam_Ec(param,Ev_offset,par_BandEdge); Cgam_mlong = mb_Cgam_mlong(param,Ev_offset,par_BandEdge); C_E_k = mb_E_k(param,Ev_offset,par_BandEdge,kz,Misc:Ec_ind); C_k_E = mb_k_E_min(param,Ev_offset,par_BandEdge,E); par_BandEdge_111 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0,kz/2.0); C_E_k_111 = mb_E_k(param,Ev_offset,par_BandEdge_111,kz/2.0,Misc:Ec_ind); par_BandEdge_110 = cp_4to1(In52AlAs:unit_cell,Misc:bandmodel,kz/2.0^0.5,0.0); C_E_k_110 = mb_E_k(param,Ev_offset,par_BandEdge_110,kz/2.0^0.5,Misc:Ec_ind); } } // TB } // Bands } ////////////////////////// // QUATERNARY MATERIALS // ////////////////////////// group AlGaInAs { type = "III_V"; group Lattice { variables = "Al In Phys:Tkel"; } group Bands { group BandEdge { variables = "Al In Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlGaInAs:Al; In = AlGaInAs:In; Ga = 1.0-Al-In; Ec_L = abofabc(Al,In,1.0-Al-In)*AlInAs:Bands:BandEdge:Ec_L(Alaofab(Al,In,1.0-Al-In))+abofabc(In,1.0-Al-In,Al)*InGaAs:Bands:BandEdge:Ec_L(Inaofab(In,1.0-Al-In,Al))+abofabc(1.0-Al-In,Al,In)*AlGaAs:Bands:BandEdge:Ec_L(Al1.0-aofab(1.0-Al-In,Al,In)); } group TB { } } group Impurities { group Si { Ei = AlGaInAs:Bands:BandEdge:Ec_L - 0.15; } } } group AlGaInP { type = "III_V"; group Lattice { variables = "Al In Phys:Tkel"; } group Bands { group BandEdge { variables = "Al In Phys:Tkel Phys:eps_par Phys:eps_hydro"; Al = AlGaInP:Al; In = AlGaInP:In; Ga = 1.0-Al-In; Ec_L = abofabc(Al,In,1.0-Al-In)*AlInP:Bands:BandEdge:Ec_L(Alaofab(Al,In,1.0-Al-In))+abofabc(In,1.0-Al-In,Al)*InGaP:Bands:BandEdge:Ec_L(Inaofab(In,1.0-Al-In,Al))+abofabc(1.0-Al-In,Al,In)*AlGaP:Bands:BandEdge:Ec_L(Al1.0-aofab(1.0-Al-In,Al,In)); } group TB { } } group Impurities { group Si { Ei = AlGaInP:Bands:BandEdge:Ec_L - 0.15; } } } group GaInAsP { type = "III_V"; In = 0.5; P = 0.5; Ga = 1.0-In; As = 1.0-P; group Lattice { variables = "In P Phys:Tkel"; } group Bands { group BandEdge { variables = "In P Phys:Tkel Phys:eps_par Phys:eps_hydro"; In = GaInAsP:In; P = GaInAsP:P; Ga = 1.0-In; As = 1.0-P; a_def_Gamma = 0.0; Ec_L = 0.5*((1.0-P)*InGaAs:Bands:BandEdge:Ec_L(InIn)+P*InGaP:Bands:BandEdge:Ec_L(InIn)+In*InPAs:Bands:BandEdge:Ec_L(PP)+(1.0-In)*GaPAs:Bands:BandEdge:Ec_L(PP)); } group TB { } } group Impurities { group Si { Ei = GaInAsP:Bands:BandEdge:Ec_L - 0.15; } } } group TestMaterial { group Lattice { //element = "Xe"; } } group AlGaN { alloy = true; //x must be set from outside Al = x; Ga = 1-x; default_rule = AlGaN:Al * (AlN:$subgroup$$param$) + (1.0 - AlGaN:Al)*(GaN:$subgroup$$param$); group Bands { group BandEdge { variables = ""; Al = AlGaN:Al; Ga = 1-Al; b = 0.7;//ref: Vurgaftman, JAP 94, 6 (2003) //Ev = Al*AlN:Bands:BandEdge:Ev + Ga*GaN:Bands:BandEdge:Ev; Ev = -(Eg - GaN:Bands:BandEdge:Eg)*0.3;//30% offset in the Ev. Ref: Piprek, IEEE Proc online no. 20020441 Eg = Al*AlN:Bands:BandEdge:Eg + Ga*GaN:Bands:BandEdge:Eg - b*Al*Ga; Ec = Ev + Eg; } group TB { group sp3d5sstar_SO { group param_Jancu { VBO = 0; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3 + VBO; //adding VBO here will double add VBO to E_$param$_Al rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Al; E_Dx2~y2_Al = (2*28.6862+29.9039)/3 + VBO; //adding VBO here will double add VBO to E_$param$_AlGa rule[E_$param$_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Ga; rule[SO_$param$_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Ga; rule[strain_$param$_AlGa_N] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Al_N + (1-AlGaN:x) *GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Ga_N; rule[strain_$param$_N_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Ga; rule[V_$param$_AlGa_H] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_H + (1-AlGaN:x) *GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_H; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Al + (1-AlGaN:x) *GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Ga; rule[V_$param$_AlGa_N] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_N + (1-AlGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_N; rule[V_$param$_N_AlGa] = AlGaN:x * AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; E_Dx2~y2_Al = (2*28.6862+29.9039)/3; E_Dx2~y2_AlGa = AlGaN:x * (E_Dx2~y2_Al) + (1.0 - AlGaN:x)*(E_Dx2~y2_Ga); GaN_E_Dx2~y2_N = (2.0*29.4098+27.9433)/3.0; AlN_E_Dx2~y2_N = (2*30.4332+29.5599)/3; //reference to variable GaN_E_Dx2~y2_N and AlN_E_Dx2~y2_N doesn't work. Explicit values used instead. E_Dx2~y2_N = AlGaN:x * ((2*30.4332+29.5599)/3.0) + (1.0 - AlGaN:x)*((2.0*29.4098+27.9433)/3.0) + VBO; } } group sp3{ group param_Schulz{ VBO = 0; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; //adding VBO here will double add VBO to E_$param$_Al rule[E_$param$_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al; rule[E_$param$_N] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:E_$param1$_N + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N; rule[E_$param$_AlGa] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[V_$param$] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:V_$param1$ + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$; rule[V_$param$_N_AlGa] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; rule[V_$param$_AlGa_N] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_H_AlGa] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_AlGa_H] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[strain_$param$_AlGa_N] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_AlGa] = AlGaN:x * AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al + (1-AlGaN:x) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; } } group Bands_kp8 { crystal_def = "wz"; Ev = AlGaN:x * AlN:Bands:TB:Bands_kp8:Ev + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:Ev; //Ev = 0; Eg = AlGaN:x * AlN:Bands:TB:Bands_kp8:Eg + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:Eg - 0.7*(AlGaN:x)*(1-AlGaN:x);// bowing parameter 0.7? delta1 = AlGaN:x * AlN:Bands:TB:Bands_kp8:delta1 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:delta1; delta2 = AlGaN:x * AlN:Bands:TB:Bands_kp8:delta2 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:delta2; delta3 = AlGaN:x * AlN:Bands:TB:Bands_kp8:delta3 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:delta3; SO_Coupling = AlGaN:x * AlN:Bands:TB:Bands_kp8:SO_Coupling + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:SO_Coupling; tr_eff_mass = AlGaN:x * AlN:Bands:TB:Bands_kp8:tr_eff_mass + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:tr_eff_mass; long_eff_mass = AlGaN:x * AlN:Bands:TB:Bands_kp8:long_eff_mass + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:long_eff_mass; A1 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A1 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A1; A2 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A2 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A2; A3 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A3 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A3; A4 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A4 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A4; A5 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A5 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A5; A6 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A6 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A6; A7 = AlGaN:x * AlN:Bands:TB:Bands_kp8:A7 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:A7; ac1 = AlGaN:x * AlN:Bands:TB:Bands_kp8:ac1 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:ac1; ac2 = AlGaN:x * AlN:Bands:TB:Bands_kp8:ac2 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:ac2; D1 = AlGaN:x * AlN:Bands:TB:Bands_kp8:D1 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:D1; D2 = AlGaN:x * AlN:Bands:TB:Bands_kp8:D2 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:D2; D3 = AlGaN:x * AlN:Bands:TB:Bands_kp8:D3 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:D3; D4 = AlGaN:x * AlN:Bands:TB:Bands_kp8:D4 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:D4; D5 = AlGaN:x * AlN:Bands:TB:Bands_kp8:D5 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:D5; D6 = AlGaN:x * AlN:Bands:TB:Bands_kp8:D6 + (1-AlGaN:x) * GaN:Bands:TB:Bands_kp8:D6; } } } group Lattice { //strain_alpha_AlGa_N = AlGaN:x * (AlN:Lattice:strain_alpha_Al_N) + (1.0 - AlGaN:x)*(GaN:Lattice:strain_alpha_Ga_N); //strain_alpha_N_AlGa = AlGaN:x * (AlN:Lattice:strain_alpha_Al_N) + (1.0 - AlGaN:x)*(GaN:Lattice:strain_alpha_Ga_N); //strain_beta_AlGa_N_N = AlGaN:x * (AlN:Lattice:strain_beta_Al_N_N) + (1.0 - AlGaN:x)*(GaN:Lattice:strain_beta_Ga_N_N); //strain_beta_N_AlGa_AlGa = AlGaN:x * (AlN:Lattice:strain_beta_Al_N_N) + (1.0 - AlGaN:x)*(GaN:Lattice:strain_beta_Ga_N_N); Al = AlGaN:x ; Ga = 1-x; a_lattice = Al*AlN:Lattice:a_lattice + (1.0-Al)*GaN:Lattice:a_lattice; a_wurtzite = Al*AlN:Lattice:a_wurtzite + (1.0-Al)*GaN:Lattice:a_wurtzite; c_wurtzite = Al*AlN:Lattice:c_wurtzite + (1.0-Al)*GaN:Lattice:c_wurtzite; c11 = Al*AlN:Lattice:c11 + (1.0-Al)*GaN:Lattice:c11; c12 = Al*AlN:Lattice:c12 + (1.0-Al)*GaN:Lattice:c12; c13 = Al*AlN:Lattice:c13 + (1.0-Al)*GaN:Lattice:c13; c33 = Al*AlN:Lattice:c33 + (1.0-Al)*GaN:Lattice:c33; c44 = Al*AlN:Lattice:c44 + (1.0-Al)*GaN:Lattice:c44; sv_100 = 3.83+0.90*(1-Al); sv_110 = 4.28+0.95*(1-Al); sv_111 = 4.42+0.97*(1-Al); piezo_e14 = Al*AlN:Lattice:piezo_e14 + (1.0-Al)*GaN:Lattice:piezo_e14; pyroelectric_polarization = Al*AlN:Lattice:pyroelectric_polarization + (1-Al)*GaN:Lattice:pyroelectric_polarization + 0.021*Al*(1-Al);//Ref: O Ambacher, et.al, J.Phys.:Condens.Matter 14 (2002) 3399-3434 piezo_e15 = Al*AlN:Lattice:piezo_e15 + (1.0-Al)*GaN:Lattice:piezo_e15; piezo_e31 = Al*AlN:Lattice:piezo_e31 + (1.0-Al)*GaN:Lattice:piezo_e31; piezo_e33 = Al*AlN:Lattice:piezo_e33 + (1.0-Al)*GaN:Lattice:piezo_e33; piezo_spont = 0;//Al*AlN:Lattice:piezo_spont + (1.0-Al)*GaN:Lattice:piezo_spont; strain_alpha_Ga_N = GaN:Lattice:strain_alpha_Ga_N; strain_alpha_N_Ga = GaN:Lattice:strain_alpha_N_Ga; strain_beta_Ga_N_N = GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Ga; strain_alpha_N_Al = AlN:Lattice:strain_alpha_N_Al; strain_alpha_Al_N = AlN:Lattice:strain_alpha_Al_N; strain_beta_Al_N_N = AlN:Lattice:strain_beta_Al_N_N; strain_beta_N_Al_Al = AlN:Lattice:strain_beta_N_Al_Al; strain_beta_N_Ga_Al = GaN:Lattice:strain_beta_N_Ga_Al; strain_beta_N_Al_Ga = GaN:Lattice:strain_beta_N_Al_Ga; strain_alpha = sqrt(GaN:Lattice:strain_alpha * AlN:Lattice:strain_alpha ); strain_beta = sqrt(GaN:Lattice:strain_beta * AlN:Lattice:strain_beta ); /* strain_alpha = Al*AlN:Lattice:strain_alpha + (1.0-Al)*GaN:Lattice:strain_alpha; strain_beta = Al*AlN:Lattice:strain_beta + (1.0-Al)*GaN:Lattice:strain_beta; //strain_beta_AlGa = strain_beta; strain_beta_N = strain_beta; strain_beta_N_Al_Ga = strain_beta; strain_beta_N_Ga_Al = strain_beta; strain_gamma = Al*AlN:Lattice:strain_gamma + (1.0-Al)*GaN:Lattice:strain_gamma; strain_delta = Al*AlN:Lattice:strain_delta + (1.0-Al)*GaN:Lattice:strain_delta; strain_cross_stretch_AlGa = Al*AlN:Lattice:strain_cross_stretch_Al + (1.0-Al)*GaN:Lattice:strain_cross_stretch_Ga; strain_cross_stretch_N = Al*AlN:Lattice:strain_cross_stretch_N + (1.0-Al)*GaN:Lattice:strain_cross_stretch_N; strain_stretch_bend_AlGa = Al*AlN:Lattice:strain_stretch_bend_Al + (1.0-Al)*GaN:Lattice:strain_stretch_bend_Ga; strain_stretch_bend_N = Al*AlN:Lattice:strain_stretch_bend_N + (1.0-Al)*GaN:Lattice:strain_stretch_bend_N; strain_nu = Al*AlN:Lattice:strain_nu + (1.0-Al)*GaN:Lattice:strain_nu; */ strain_beta_AlGa_N_N = Al*AlN:Lattice:strain_beta_Al_N_N + (1.0-Al)*GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_AlGa_AlGa = Al*AlN:Lattice:strain_beta_N_Al_Al + (1.0-Al)*GaN:Lattice:strain_beta_N_Ga_Ga; strain_alpha_AlGa_N = Al*AlN:Lattice:strain_alpha_Al_N + (1.0-Al)*GaN:Lattice:strain_alpha_Ga_N ; strain_alpha_N_AlGa = AlGaN:Lattice:strain_alpha_AlGa_N; AlGa_mass = Al*AlN:Lattice:Al_mass + (1.0-Al)*GaN:Lattice:Ga_mass ; N_mass = 14.0067; bond_length_AlGa_N = 0.611 * a_wurtzite; bond_length_N_AlGa = bond_length_AlGa_N ; strain_beta_N_Ga_AlGa = sqrt(AlGaN:Lattice:strain_beta_N_AlGa_AlGa*GaN:Lattice:strain_beta_N_Ga_Ga); strain_beta_N_AlGa_Ga = GaN:Lattice:strain_beta_N_Ga_AlGa; cation ="AlGa"; anion = "N"; crystal_structure = "wurtzite"; bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; bond_length_Al_N = 0.18935; bond_length_N_Al = 0.18935; group Random { cation = "(Al,Ga)"; } } } group Al12GaN { Al = 0.12; Ga = 0.88; default_rule = Al * (AlN:$subgroup$$param$) + (1-Al)*(GaN:$subgroup$$param$); group Bands { group BandEdge { Al = 0.12; Ga = 0.88; variables = ""; Eg = 3.6458;//3.6576;//3.42+x*2.86-x*(1-x)*1.0 Ev = -0.0948;//-0.0950;//40% offset in the Ev. Ec = 3.551;//3.5626; } group TB{ group sp3{ group param_Schulz{ Al = 0.12; VBO = -0.104; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; //adding VBO here will double add VBO to E_$param$_Al rule[E_$param$_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al; //adding VBO here will double add VBO to E_$param$_In rule[E_$param$_In] = InN:Bands:TB:sp3:param_Schulz:E_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In; b = -0.18; rule[E_$param$_N] = VBO + Al * AlN:Bands:TB:sp3:param_Schulz:E_$param1$_N + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N - b*Al*(1-Al); rule[E_$param$_Al12Ga] = VBO + Al * AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga - b*Al*(1-Al); rule[V_$param$] = Al * AlN:Bands:TB:sp3:param_Schulz:V_$param1$ + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$ - b*Al*(1-Al); rule[V_$param$_N_Al12Ga] = Al * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga - b*Al*(1-Al); rule[V_$param$_Al12Ga_N] = Al * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N - b*Al*(1-Al); rule[V_$param$_H_Al12Ga] = Al * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga - b*Al*(1-Al); rule[V_$param$_Al12Ga_H] = Al * AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H - b*Al*(1-Al); rule[strain_$param$_Al12Ga_N] = Al * AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N - b*Al*(1-Al); rule[strain_$param$_N_Al12Ga] = Al * AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al + (1-Al) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga - b*Al*(1-Al); } } group sp3d5sstar_SO{ group param_Yaohua{ Al = 0.12; rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_In; E_Dx2~y2_In = (2*28.6862+29.9039)/3; rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Al; E_Dx2~y2_Al = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_Dx2~y2_Al; rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga; E_Dx2~y2_Ga = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_Ga; b = 0.0; rule[E_$param$_N] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_N + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_N - b*Al*(1-Al); rule[SO_$param$_Al12Ga] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Al + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga - b*Al*(1-Al); rule[SO_$param$_N] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_N + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_N - b*Al*(1-Al); rule[E_$param$_Al12Ga] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Al + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga - b*Al*(1-Al); rule[V_$param$] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$ + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$ - b*Al*(1-Al); rule[V_$param$_N_Al12Ga] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Al + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga - b*Al*(1-Al); rule[V_$param$_Al12Ga_N] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al_N + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N - b*Al*(1-Al); rule[V_$param$_H_Al12Ga] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Al + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga - b*Al*(1-Al); rule[V_$param$_Al12Ga_H] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Al_H + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H - b*Al*(1-Al); rule[strain_$param$_Al12Ga_N] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Al_N + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N - b*Al*(1-Al); rule[strain_$param$_N_Al12Ga] = Al * AlN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Al + (1-Al) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga - b*Al*(1-Al); VBO = 0; Energy_shift = 27.0; } } } } group Lattice { Al = 0.12; Ga = 0.88; a_lattice = Al*AlN:Lattice:a_lattice + (1.0-Al)*GaN:Lattice:a_lattice; a_wurtzite = Al*AlN:Lattice:a_wurtzite + (1.0-Al)*GaN:Lattice:a_wurtzite; c_wurtzite = Al*AlN:Lattice:c_wurtzite + (1.0-Al)*GaN:Lattice:c_wurtzite; c11 = Al*AlN:Lattice:c11 + (1.0-Al)*GaN:Lattice:c11; c12 = Al*AlN:Lattice:c12 + (1.0-Al)*GaN:Lattice:c12; c13 = Al*AlN:Lattice:c13 + (1.0-Al)*GaN:Lattice:c13; c33 = Al*AlN:Lattice:c33 + (1.0-Al)*GaN:Lattice:c33; c44 = Al*AlN:Lattice:c44 + (1.0-Al)*GaN:Lattice:c44; sv_100 = 3.83+0.90*(1-Al); sv_110 = 4.28+0.95*(1-Al); sv_111 = 4.42+0.97*(1-Al); piezo_e14 = Al*AlN:Lattice:piezo_e14 + (1.0-Al)*GaN:Lattice:piezo_e14; pyroelectric_polarization = Al*AlN:Lattice:pyroelectric_polarization + (1-Al)*GaN:Lattice:pyroelectric_polarization + 0.021*Al*(1-Al);//Ref: O Ambacher, et.al, J.Phys.:Condens.Matter 14 (2002) 3399-3434 piezo_e15 = Al*AlN:Lattice:piezo_e15 + (1.0-Al)*GaN:Lattice:piezo_e15; piezo_e31 = Al*AlN:Lattice:piezo_e31 + (1.0-Al)*GaN:Lattice:piezo_e31; piezo_e33 = Al*AlN:Lattice:piezo_e33 + (1.0-Al)*GaN:Lattice:piezo_e33; piezo_spont = 0;//Al*AlN:Lattice:piezo_spont + (1.0-Al)*GaN:Lattice:piezo_spont; strain_alpha_Ga_N = GaN:Lattice:strain_alpha_Ga_N; strain_alpha_N_Ga = GaN:Lattice:strain_alpha_N_Ga; strain_beta_Ga_N_N = GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Ga; strain_alpha_N_Al = AlN:Lattice:strain_alpha_N_Al; strain_alpha_Al_N = AlN:Lattice:strain_alpha_Al_N; strain_beta_Al_N_N = AlN:Lattice:strain_beta_Al_N_N; strain_beta_N_Al_Al = AlN:Lattice:strain_beta_N_Al_Al; strain_beta_N_Ga_Al = GaN:Lattice:strain_beta_N_Ga_Al; strain_beta_N_Al_Ga = GaN:Lattice:strain_beta_N_Al_Ga; strain_alpha = sqrt(GaN:Lattice:strain_alpha * AlN:Lattice:strain_alpha ); strain_beta = sqrt(GaN:Lattice:strain_beta * AlN:Lattice:strain_beta ); strain_beta_Al12Ga_N_N = Al*AlN:Lattice:strain_beta_Al_N_N + (1.0-Al)*GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_Al12Ga_Al12Ga = Al*AlN:Lattice:strain_beta_N_Al_Al + (1.0-Al)*GaN:Lattice:strain_beta_N_Ga_Ga; strain_alpha_Al12Ga_N = Al*AlN:Lattice:strain_alpha_Al_N + (1.0-Al)*GaN:Lattice:strain_alpha_Ga_N ; strain_alpha_N_Al12Ga = Al12GaN:Lattice:strain_alpha_Al12Ga_N; Al12Ga_mass = Al*AlN:Lattice:Al_mass + (1.0-Al)*GaN:Lattice:Ga_mass ; N_mass = 14.0067; bond_length_Al12Ga_N = 0.611 * a_wurtzite; bond_length_N_Al12Ga = bond_length_Al12Ga_N ; strain_beta_N_Ga_Al12Ga = sqrt(Al12GaN:Lattice:strain_beta_N_Al12Ga_Al12Ga*GaN:Lattice:strain_beta_N_Ga_Ga); strain_beta_N_Al12Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Al12Ga; cation ="Al12Ga"; anion = "N"; crystal_structure = "wurtzite"; bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; bond_length_Al_N = 0.18935; bond_length_N_Al = 0.18935; group Random { cation = "(Al,Ga)"; } } } group InGaN { //alloy = true; //x must be set from outside In = x; //In = 0.13; default_rule = InGaN:In * (InN:$subgroup$$param$) + (1.0 - InGaN:In)*(GaN:$subgroup$$param$); group Bands { group BandEdge { variables = ""; In = InGaN:In; Ga = 1-In; b = 1.79;//Note: this is valid for In% around 12.5%. ref: P.G.Moses, et al, The journal of chemical physics 134, 084703 (2011) // Ev = In*InN:Bands:BandEdge:Ev + Ga*GaN:Bands:BandEdge:Ev; // Eg = In*InN:Bands:BandEdge:Eg + Ga*GaN:Bands:BandEdge:Eg - b*In*Ga; // Ev = (GaN:Bands:BandEdge:Eg - Eg)*0.4;//40% offset in the Ev. // Ec = Ev + Eg; Eg = 3.4 + 1.4*(In*In) - 4.1*In; Ec = GaN:Bands:BandEdge:Eg+ 0.98*In*In - 2.87*In; Ev = Ec-Eg; // Ref: "Polarization Engineered III Nitride Heterojunction Tunnel Field Effect Transistors" } group TB{ group sp3d5sstar_SO{ group param_Jancu{ VBO = 0; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Ga; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3 + VBO; //adding VBO here will double add VBO to E_$param$_In rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_In; E_Dx2~y2_In = (2*26.3769+25.4028)/3 + VBO; E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; E_Dx2~y2_In = (2*26.3769+25.4028)/3; E_Dx2~y2_InGa = InGaN:x * (E_Dx2~y2_In) + (1.0 - InGaN:x)*(E_Dx2~y2_Ga); GaN_E_Dx2~y2_N = (2.0*29.4098+27.9433)/3.0; InN_E_Dx2~y2_N = (2*31.5704+27.9171)/3; //reference to variable GaN_E_Dx2~y2_N and InN_E_Dx2~y2_N doesn't work. Explicit values used instead. E_Dx2~y2_N = InGaN:x * ((2*31.5704+27.9171)/3.0) + (1.0 - InGaN:x)*((2.0*29.4098+27.9433)/3.0) + VBO; } group param_Yaohua{ VBO = 0; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga; //E_Dx2~y2_Ga = (2*26.9898+28.4088)/3 + VBO; //adding VBO here will double add VBO to E_$param$_In rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_In; // E_Dx2~y2_In = (2*26.3769+25.4028)/3 + VBO; // E_Dx2~y2_Ga = (2*26.9898+28.4088)/3; // E_Dx2~y2_In = (2*26.3769+25.4028)/3; // E_Dx2~y2_InGa = InGaN:x * (E_Dx2~y2_In) + (1.0 - InGaN:x)*(E_Dx2~y2_Ga); // GaN_E_Dx2~y2_N = (2.0*29.4098+27.9433)/3.0; // InN_E_Dx2~y2_N = (2*31.5704+27.9171)/3; //reference to variable GaN_E_Dx2~y2_N and InN_E_Dx2~y2_N doesn't work. Explicit values used instead. // E_Dx2~y2_N = InGaN:x * ((2*31.5704+27.9171)/3.0) + (1.0 - InGaN:x)*((2.0*29.4098+27.9433)/3.0) + VBO; b = 1.6; rule[E_$param$_N] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_N + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_N - b*InGaN:x*(1-InGaN:x); rule[SO_$param$_InGa] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_In + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga - b*InGaN:x*(1-InGaN:x); rule[SO_$param$_N] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_N + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_N - b*InGaN:x*(1-InGaN:x); rule[E_$param$_InGa] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_In + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga - b*InGaN:x*(1-InGaN:x); rule[V_$param$] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$ + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$ - b*InGaN:x*(1-InGaN:x); rule[V_$param$_N_InGa] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_In + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga - b*InGaN:x*(1-InGaN:x); rule[V_$param$_InGa_N] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_N + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N - b*InGaN:x*(1-InGaN:x); rule[V_$param$_H_InGa] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_In + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga - b*InGaN:x*(1-InGaN:x); rule[V_$param$_InGa_H] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_H + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H - b*InGaN:x*(1-InGaN:x); rule[strain_$param$_InGa_N] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_In_N + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N - b*InGaN:x*(1-InGaN:x); rule[strain_$param$_N_InGa] = InGaN:x * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_In + (1-InGaN:x) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga - b*InGaN:x*(1-InGaN:x); } } group sp3{ group param_Schulz{ VBO = 0; b = -0.6; // V_S_P_Sigma_H_InGa = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_S_P_Sigma_H_In + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_S_P_Sigma_H_Ga - b*InGaN:x*(1-InGaN:x); // V_S_P_Sigma_InGa_H = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_S_P_Sigma_H_In + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_S_P_Sigma_H_Ga - b*InGaN:x*(1-InGaN:x); //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; //adding VBO here will double add VBO to E_$param$_In rule[E_$param$_In] = InN:Bands:TB:sp3:param_Schulz:E_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In; rule[E_$param$_N] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:E_$param1$_N + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N - b*InGaN:x*(1-InGaN:x); rule[E_$param$_InGa] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:E_$param1$_In + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga - b*InGaN:x*(1-InGaN:x); rule[V_$param$] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_$param1$ + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$ ;// - b*InGaN:x*(1-InGaN:x);// This rule has been causing inhermiticity if bowing present rule[V_$param$_N_InGa] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga - b*InGaN:x*(1-InGaN:x); rule[V_$param$_InGa_N] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_N + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N - b*InGaN:x*(1-InGaN:x); rule[V_$param$_H_InGa] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga - b*InGaN:x*(1-InGaN:x); rule[V_$param$_InGa_H] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_H + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H - b*InGaN:x*(1-InGaN:x); rule[strain_$param$_InGa_N] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:strain_$param1$_In_N + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N - b*InGaN:x*(1-InGaN:x); rule[strain_$param$_N_InGa] = InGaN:x * InN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In + (1-InGaN:x) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga - b*InGaN:x*(1-InGaN:x); } } } } group Lattice { In = InGaN:In ; a_lattice = In*InN:Lattice:a_lattice + (1.0-In)*GaN:Lattice:a_lattice; a_wurtzite = In*InN:Lattice:a_wurtzite + (1.0-In)*GaN:Lattice:a_wurtzite; sv_100 = 3.83+0.90*(1-In); sv_110 = 4.28+0.95*(1-In); sv_111 = 4.42+0.97*(1-In); piezo_e14 = In*InN:Lattice:piezo_e14 + Ga*GaN:Lattice:piezo_e14; // pyroelectric_polarization = In*InN:Lattice:pyroelectric_polarization + (1-In)*GaN*Lattice:pyroelectric_polarization + 0.021*In*(1-In);//Ref: O Ambacher, et.al, J.Phys.:Condens.Matter 14 (2002) 3399-3434 // pyroelectric_polarization = In*InN:Lattice:pyroelectric_polarization + (1-In)*GaN:Lattice:pyroelectric_polarization + 0.037*In*(1-In);//Ref: O Ambacher, et.al, J.Phys.:Condens.Matter 14 (2002) 3399-3434 pyroelectric_polarization = In*In*0.11+ In*0.13 - 0.029; // Ref: "Polarization Engineered III Nitride Heterojunction Tunnel Field Effect Transistors" strain_alpha_Ga_N = GaN:Lattice:strain_alpha_Ga_N; strain_alpha_N_Ga = GaN:Lattice:strain_alpha_N_Ga; strain_beta_Ga_N_N = GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Ga; strain_alpha_N_In = InN:Lattice:strain_alpha_N_In; strain_alpha_In_N = InN:Lattice:strain_alpha_In_N; strain_beta_In_N_N = InN:Lattice:strain_beta_In_N_N; strain_beta_N_In_In = InN:Lattice:strain_beta_N_In_In; strain_beta_N_Ga_In = GaN:Lattice:strain_beta_N_Ga_In; strain_beta_N_In_Ga = GaN:Lattice:strain_beta_N_In_Ga; strain_alpha = sqrt(GaN:Lattice:strain_alpha * InN:Lattice:strain_alpha ); strain_beta = sqrt(GaN:Lattice:strain_beta * InN:Lattice:strain_beta ); strain_beta_InGa_N_N = In*InN:Lattice:strain_beta_In_N_N + (1.0-In)*GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_InGa_InGa = In*InN:Lattice:strain_beta_N_In_In + (1.0-In)*GaN:Lattice:strain_beta_N_Ga_Ga; strain_alpha_InGa_N = In*InN:Lattice:strain_alpha_In_N + (1.0-In)*GaN:Lattice:strain_alpha_Ga_N ; InGa_mass = In*InN:Lattice:In_mass + (1.0-In)*GaN:Lattice:Ga_mass ; N_mass = 14.0067; bond_length_InGa_N = 0.611 * a_wurtzite; bond_length_N_InGa = bond_length_InGa_N ; cation ="InGa"; anion = "N"; crystal_structure = "wurtzite"; bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; bond_length_In_N = 0.21671;// u*cwz bond_length_N_In = 0.21671; group Random { cation = "(In,Ga)"; } } } group In13GaN { In = 0.13; // default_rule = In * (InN:$subgroup$$param$) + (1-In)*(GaN:$subgroup$$param$); group Bands { group BandEdge { variables = ""; Eg = 2.8165;//2.8041;//3.42-x*2.65-x*(1-x)*2.4 Ev = 0.2545;//0.2464;//30% offset in the Ev. Ref: Piprek, IEEE Proc online no. 20020441 Ec = 3.071;//3.0505; ml = 0.18; mt = 0.18; mstar_c_dos = 0.18; mh_lh = 1.31; mh_hh = 1.31; mstar_v_dos = 1.31; } group TB{ group sp3{ group param_Schulz{ In = 0.13; VBO = 0.06; b = -0.6; //adding VBO here will double add VBO to E_$param$_Ga rule[E_$param$_Ga] = GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga; //adding VBO here will double add VBO to E_$param$_In rule[E_$param$_In] = InN:Bands:TB:sp3:param_Schulz:E_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In; //adding VBO here will double add VBO to E_$param$_Al rule[E_$param$_Al] = AlN:Bands:TB:sp3:param_Schulz:E_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Al; rule[E_$param$_N] = VBO + In * InN:Bands:TB:sp3:param_Schulz:E_$param1$_N + (1-In) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_N - b*In*(1-In); rule[E_$param$_In13Ga] = VBO + In * InN:Bands:TB:sp3:param_Schulz:E_$param1$_In + (1-In) * GaN:Bands:TB:sp3:param_Schulz:E_$param1$_Ga - b*In*(1-In); rule[V_$param$] = In * InN:Bands:TB:sp3:param_Schulz:V_$param1$ + (1-In) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$ - b*In*(1-In); rule[V_$param$_N_In13Ga] = In * InN:Bands:TB:sp3:param_Schulz:V_$param1$_N_In + (1-In) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_N_Ga - b*In*(1-In); rule[V_$param$_In13Ga_N] = In * InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_N + (1-In) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_N - b*In*(1-In); rule[V_$param$_H_In13Ga] = In * InN:Bands:TB:sp3:param_Schulz:V_$param1$_H_In + (1-In) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_H_Ga - b*In*(1-In); rule[V_$param$_In13Ga_H] = In * InN:Bands:TB:sp3:param_Schulz:V_$param1$_In_H + (1-In) * GaN:Bands:TB:sp3:param_Schulz:V_$param1$_Ga_H - b*In*(1-In); rule[strain_$param$_In13Ga_N] = In * InN:Bands:TB:sp3:param_Schulz:strain_$param1$_In_N + (1-In) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_Ga_N - b*In*(1-In); rule[strain_$param$_N_In13Ga] = In * InN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_In + (1-In) * GaN:Bands:TB:sp3:param_Schulz:strain_$param1$_N_Ga - b*In*(1-In); } } group sp3d5sstar_SO{ group param_Yaohua{ In = 0.13; rule[E_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_Al; rule[SO_$param$_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_Al; rule[strain_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_Al_N; rule[strain_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_Al; rule[V_$param$_Al_H] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_H; rule[V_$param$_H_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_Al; rule[V_$param$_Al_N] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_Al_N; rule[V_$param$_N_Al] = AlN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_Al; E_Dx2~y2_Al = (2*28.6862+29.9039)/3; rule[E_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_$param1$_In; rule[SO_$param$_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:SO_$param1$_In; rule[strain_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_In_N; rule[strain_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:strain_$param1$_N_In; rule[V_$param$_In_H] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_H; rule[V_$param$_H_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_H_In; rule[V_$param$_In_N] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_In_N; rule[V_$param$_N_In] = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:V_$param1$_N_In; E_Dx2~y2_In = InN:Bands:TB:sp3d5sstar_SO:param_Jancu:E_Dx2~y2_In; rule[E_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga; rule[SO_$param$_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga; rule[strain_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N; rule[strain_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga; rule[V_$param$_Ga_H] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H; rule[V_$param$_H_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga; rule[V_$param$_Ga_N] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N; rule[V_$param$_N_Ga] = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga; E_Dx2~y2_Ga = GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_Dx2~y2_Ga; b = 0.9; rule[E_$param$_N] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_N + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_N - b*In*(1-In); rule[SO_$param$_In13Ga] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_In + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_Ga - b*In*(1-In); rule[SO_$param$_N] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_N + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:SO_$param1$_N - b*In*(1-In); rule[E_$param$_In13Ga] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_In + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:E_$param1$_Ga - b*In*(1-In); rule[V_$param$] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$ + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$ - b*In*(1-In); rule[V_$param$_N_In13Ga] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_In + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_N_Ga - b*In*(1-In); rule[V_$param$_In13Ga_N] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_N + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_N - b*In*(1-In); rule[V_$param$_H_In13Ga] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_In + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_H_Ga - b*In*(1-In); rule[V_$param$_In13Ga_H] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_In_H + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:V_$param1$_Ga_H - b*In*(1-In); rule[strain_$param$_In13Ga_N] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_In_N + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_Ga_N - b*In*(1-In); rule[strain_$param$_N_In13Ga] = In * InN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_In + (1-In) * GaN:Bands:TB:sp3d5sstar_SO:param_Yaohua:strain_$param1$_N_Ga - b*In*(1-In); VBO = 0; Energy_shift = 27.0; } } } } group Lattice { cation ="In13Ga"; anion = "N"; crystal_structure = "wurtzite"; a_wurtzite = 0.3236; c_wurtzite = 0.5260; a_lattice = 0.4577; c11 =36.8290; c12 =14.1100; c13 =10.4180; c33 =37.5380; c44 = 9.7590; strain_alpha_In13Ga_N =85.6239; strain_alpha_N_In13Ga =85.6239; strain_beta_In13Ga_N_N =19.5017; strain_beta_N_In13Ga_In13Ga =19.5017; strain_alpha =85.6239; strain_beta =19.5017; strain_sigma = 0; strain_anharm_A = 0; strain_anharm_B = 0; strain_anharm_C = 0; bond_length_In13Ga_N = 0.1978; bond_length_N_In13Ga = 0.1978; piezo_e15 =-0.3157; piezo_e31 =-0.3157; piezo_e33 = 0.6214; piezo_spont =-0.0294; piezo_e14 = 0; pyroelectric_polarization =-0.0350; epsilon_dc =10.1966; epsilon_inf = 5.3476; epsilon_dc_c =10.9200; epsilon_dc_a = 9.9680; bond_length_Ga_N = 0.195; bond_length_N_Ga = 0.195; bond_length_In_N = 0.21671;// u*cwz bond_length_N_In = 0.21671; bond_length_Al_N = 0.18935; bond_length_N_Al = 0.18935; strain_beta_Al_N_N = AlN:Lattice:strain_beta_Al_N_N; strain_beta_N_Al_Al = AlN:Lattice:strain_beta_N_Al_Al; strain_beta_N_Al_Ga = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * AlN:Lattice:strain_beta_N_Al_Al); strain_alpha_N_Al = AlN:Lattice:strain_alpha_N_Al; strain_beta_In_N_N = InN:Lattice:strain_beta_In_N_N; strain_beta_N_In_In = InN:Lattice:strain_beta_N_In_In; strain_beta_N_In_Ga = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * InN:Lattice:strain_beta_N_In_In); strain_alpha_N_In = InN:Lattice:strain_alpha_N_In; strain_beta_Ga_N_N = GaN:Lattice:strain_beta_Ga_N_N; strain_beta_N_Ga_Ga = GaN:Lattice:strain_beta_N_Ga_Ga; strain_beta_N_Ga_Ga = sqrt(GaN:Lattice:strain_beta_N_Ga_Ga * GaN:Lattice:strain_beta_N_Ga_Ga); strain_alpha_N_Ga = GaN:Lattice:strain_alpha_N_Ga; } } // Begin EHT :: Added by D. Areshkin group H { atomic_number = 1; name = "Hydrogen"; type = "IV"; group Lattice { a_lattice = 0.54310; //a_lattice = 0.254034;// correspond to H-Si bond length of 1.1A element = H; crystal_structure = "diamond"; } group ExtendedHuckel { group Cerda_and_Soria // http://www.icmm.csic.es/jcerda/EHT_TB/Green/Samples/UC/Fits/C2H4/C2H4.el { group H //Each constituing atom type must have its own group with the name identical to the atom's name in Periodic Table. { //Groups SOrbital, POrbital, DOrbital and FOrbital must always be present (but P-D-FOrbital may have empty vectors ExpPrefactors and Alphas). //Lengths of ExpPrefactors and corresponding Alphas must be the same. Length of OnSiteEnergies must be equal to the number of //groups with non-empty ExpPrefactors/Alphas. Groups with non-empty Prefactors/Alphas must constitute continuous sequence, e.g. non-empty //ExpPrefactors/Alphas in SOrbital and DOrbital and empty ExpPrefactors/Alphas in POrbital are not acceptable. KEHT = 2.3; group SOrbital { ExpPrefactors = "(-0.0448627401407302,0.18485109893765117,0.2952616075120283,0.0942638301445971,0.04347646975652594,0.8407962133618295)"; Alphas = "(0.049785181124993715,0.06024006916124241,0.20796505671840693,0.7897469567994442,1.8621820132595277,100.)"; } group POrbital { ExpPrefactors = "(1.0)"; Alphas = "(100.0)"; } group DOrbital { ExpPrefactors = "(1.0)"; Alphas = "(100.0)"; } group FOrbital { ExpPrefactors = "()"; Alphas = "()"; } OnSiteEnergies = "(-17.8384, 100.0, 100.0)"; } } } } // End EHT :: Added by D. Areshkin ///////////////////// // DICHALCOGENIDES // ///////////////////// group MoS2 { group Lattice { cation = Mo; anion = S; // cation1 = Mo; // cation2 = Mo; anion1 = S; anion2 = S; anion3 = S; anion4 = S; a_dichalcogenide = 0.318; a_dichalcogenide_ref = " "; c_dichalcogenide = 1.2280; c_dichalcogenide_ref = " "; u_dichalcogenide = 0.307; u_dichalcogenide_ref = " "; a_lattice = 0.318; a_lattice_ref = "1992???"; coordination_sphere_radius = 0.32; epsilon_dc = 7; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; cos_angel_S1_Mo_Mo = 0.117133241080666; cos_angel_S2_Mo_Mo = 0.117133241080666; cos_angel_Mo_S1_S1 = 0.117133241080666; cos_angel_Mo_S2_S2 = 0.117133241080666; cos_angel_Mo_S1_S2 = 0.177155678559112; cos_angel_Mo_S2_S1 = 0.177155678559112; epsilon_dc_c = 4;// temp value epsilon_dc_a = 7;// temp value strain_beta_Mo_S_S = 8.77358190712151; strain_beta_S_Mo_Mo = 8.77358190712151; bond_length_Mo_S = 0.23931;// .2383; bond_length_S_Mo = 0.23931;//.2383; bond_length_S_S = 0.318;//.189; bond_length_Mo_Mo = 0.318;//.189; ideal_bond_length_Mo_S = 0.23931;//.2383; ideal_bond_length_S_Mo = 0.23931;//.2383; ideal_bond_length_S_S = 0.318;//.189; ideal_bond_length_Mo_Mo = 0.318;//.189; S_mass = 32.065; Mo_mass = 95.94; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // extremal CB and VB VBO = 0.0; Ev = -.6+ VBO;// 0.3 Ec = +.9+ VBO;// 3.0 + VBO; Ec_ref = "definition"; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; electron_affinity = 4.05; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); // heavy holes Ev_hh = 0.0; ml_hh = 0.49; mt_hh = 0.49; a_def_hh = 2.46; // light holes Ev_lh = 0.0; ml_lh = 0.16; mt_lh = 0.16; // split-off band Ev_so = -0.04; ml_so = 0.24; mt_so = 0.24; // CB at Gamma-point Eg_Gamma = 3.42; Ec_Gamma = Eg_Gamma; ml_Gamma = 1.0; mt_Gamma = 1.0; a_def_Gamma = 1.98; // CB at L-point Eg_L = 2.04; Ec_L = Eg_L; ml_L = 1.0; mt_L = 1.0; a_def_L = 0.0; // CB at X-point Eg_X = 1.17-4.73E-4*Phys:Tkel*Phys:Tkel/(636+Phys:Tkel); Ec_X = Eg_X; ml_X = 0.98; mt_X = 0.19; a_def_X = 4.18; m_2d_dos_L_1 = (ml_X*mt_X)^0.5;// degen = 4 m_2d_dos_L_2 = mt_X;// degen = 2 } group TB { // group sp3d5{ param_set = param_Hesam; group param_2L_Zahid{ VBO = 0.0; E = 0.0; E_S_Mo1 = 9.743279 + VBO + E/6.0; E_Dz2_Mo1 = 4.325554 + VBO + E/6.0; E_Dxz_Mo1 = 4.325554 + VBO + E/6.0; E_Dyz_Mo1 = 4.325554 + VBO + E/6.0; E_Dxy_Mo1 = 4.325554 + VBO + E/6.0; E_Dx2~y2_Mo1 = 4.325554 + VBO + E/6.0; E_Pz_Mo1 = 37.47466 + VBO + E/6.0; E_Px_Mo1 = 37.47466 + VBO + E/6.0; E_Py_Mo1 = 37.47466 + VBO + E/6.0; E_S_S1 = 17.46924 + VBO; E_Pz_S1 = -2.641511 + VBO; E_Px_S1 = -2.641511 + VBO; E_Py_S1 = -2.641511 + VBO; E_Dz2_S1 = 75.19799 + VBO; E_Dxz_S1 = 75.19799 + VBO; E_Dyz_S1 = 75.19799 + VBO; E_Dxy_S1 = 75.19799 + VBO; E_Dx2~y2_S1 = 75.19799 + VBO; rule[E_$param$_S2] = E_$param1$_S1 + 2*E/6.0; rule[E_$param$_S3] = E_$param1$_S1 + 4*E/6.0; rule[E_$param$_S4] = E_$param1$_S1 + 6*E/6.0; rule[E_$param$_Mo2] = E_$param1$_Mo1 + 4*E/6.0;// Mo1 already has 1*E/6 rule[E_$param$_Mo] = E_$param1$_Mo1; V_S_S_Sigma_Mo_S1 = 0.4252613; V_S_P_Sigma_Mo_S1 = 1.071332; V_S_D_Sigma_Mo_S1 = 9.566069; V_P_S_Sigma_Mo_S1 = 4.332692; V_P_P_Sigma_Mo_S1 = 0.9410183; V_P_P_Pi_Mo_S1 = -0.3839936; V_P_D_Sigma_Mo_S1 = 16.44425; V_P_D_Pi_Mo_S1 = -16.79516; V_D_S_Sigma_Mo_S1 = 1.201595; V_D_P_Sigma_Mo_S1 = -2.768342; V_D_P_Pi_Mo_S1 = 0.813735; V_D_D_Sigma_Mo_S1 = 5.708804; V_D_D_Pi_Mo_S1 = -9.30638; V_D_D_Delta_Mo_S1 = 1.16239; V_S_S_Sigma_S1_Mo = 0.4252613; V_S_P_Sigma_S1_Mo = 4.332692; V_S_D_Sigma_S1_Mo = 1.201595; V_P_S_Sigma_S1_Mo = 1.071332; V_P_P_Sigma_S1_Mo = 0.9410183; V_P_P_Pi_S1_Mo = -0.3839936; V_P_D_Sigma_S1_Mo = -2.768342; V_P_D_Pi_S1_Mo = 0.813735; V_D_S_Sigma_S1_Mo = 9.566069; V_D_P_Sigma_S1_Mo = 16.44425; V_D_P_Pi_S1_Mo = -16.79516; V_D_D_Sigma_S1_Mo = 5.708804; V_D_D_Pi_S1_Mo = -9.30638; V_D_D_Delta_S1_Mo = 1.16239; rule[V_$param$_Mo_S2] = V_$param1$_Mo_S1; rule[V_$param$_S2_Mo] = V_$param1$_S1_Mo; rule[V_$param$_Mo_S3] = V_$param1$_Mo_S1; rule[V_$param$_S3_Mo] = V_$param1$_S1_Mo; rule[V_$param$_Mo_S4] = V_$param1$_Mo_S1; rule[V_$param$_S4_Mo] = V_$param1$_S1_Mo; V_S_S_Sigma_Mo_Mo = -1.415726; V_S_P_Sigma_Mo_Mo = 0.5353231; V_S_D_Sigma_Mo_Mo = 0.06601354; V_P_S_Sigma_Mo_Mo = 0.5353231; V_P_P_Sigma_Mo_Mo = -4.455734; V_P_P_Pi_Mo_Mo = 4.600342; V_P_D_Sigma_Mo_Mo = 1.046425; V_P_D_Pi_Mo_Mo = -0.3587446; V_D_S_Sigma_Mo_Mo = 0.06601354; V_D_P_Sigma_Mo_Mo = 1.046425; V_D_P_Pi_Mo_Mo = -0.3587446; V_D_D_Sigma_Mo_Mo = 1.081949; V_D_D_Pi_Mo_Mo = -0.3990665; V_D_D_Delta_Mo_Mo = 0.4970511; V_S_S_Sigma_S1_S1 = -0.5104043; V_S_P_Sigma_S1_S1 = -0.1192938; V_S_D_Sigma_S1_S1 = 3.397262; V_P_S_Sigma_S1_S1 = -0.1192938; V_P_P_Sigma_S1_S1 = 0.9152095; V_P_P_Pi_S1_S1 = -0.2603573; V_P_D_Sigma_S1_S1 = 0.2919514; V_P_D_Pi_S1_S1 = -0.4924155; V_D_S_Sigma_S1_S1 = 3.397262; V_D_P_Sigma_S1_S1 = 0.2919514; V_D_P_Pi_S1_S1 = -0.4924155; V_D_D_Sigma_S1_S1 = 3.766553; V_D_D_Pi_S1_S1 = -2.748867; V_D_D_Delta_S1_S1 = -1.050755; rule[V_$param$_S2_S2] = V_$param1$_S1_S1; rule[V_$param$_S3_S3] = V_$param1$_S1_S1; rule[V_$param$_S4_S4] = V_$param1$_S1_S1; V_S_S_Sigma_S2_S3 = 0.3665036; V_S_P_Sigma_S2_S3 = -0.700608; V_S_D_Sigma_S2_S3 = -0.09493859; V_P_S_Sigma_S2_S3 = -0.700608; V_P_P_Sigma_S2_S3 = 0.4187544; V_P_P_Pi_S2_S3 = 0.07840857; V_P_D_Sigma_S2_S3 = 0.8274431; V_P_D_Pi_S2_S3 = -0.6468296; V_D_S_Sigma_S2_S3 = -0.09493859; V_D_P_Sigma_S2_S3 = 0.8274431; V_D_P_Pi_S2_S3 = -0.6468296; V_D_D_Sigma_S2_S3 = -0.1055456; V_D_D_Pi_S2_S3 = -1.284673 ; V_D_D_Delta_S2_S3 = -0.5428006 ; rule[V_$param$_S3_S2] = V_$param1$_S2_S3; rule[V_$param$_S1_S2] = V_$param1$_S2_S3; rule[V_$param$_S2_S1] = V_$param1$_S1_S2; rule[V_$param$_S3_S4] = V_$param1$_S2_S3; rule[V_$param$_S4_S3] = V_$param1$_S1_S2; rule[$param$_Mo1] = $param1$_Mo; rule[$param$_Mo2] = $param1$_Mo; rule[$param$_Mo1_$param$] = $param1$_Mo_$param2$; rule[$param$_Mo2_$param$] = $param1$_Mo_$param2$; rule[$param$_H_$param$] = 0; rule[$param$_H] = 0; } group param_Hesam{ VBO = 0.0; Ed1 = 0.0; E_S_Mo = 50.0; E_Dz2_Mo = -1.512000; E_Dxz_Mo = Ed1; E_Dyz_Mo = Ed1; E_Dxy_Mo = -3.025000; E_Dx2~y2_Mo = -3.025000; E_Pz_Mo = 50.0; E_Px_Mo = 50.0; E_Py_Mo = 50.0; E_S_S1 = 50.0; E_Pz_S1 = -8.236000; E_Px_S1 = -1.276000; E_Py_S1 = -1.276000; E_Dz2_S1 = 50.0; E_Dxz_S1 = 50.0; E_Dyz_S1 = 50.0; E_Dxy_S1 = 50.0; E_Dx2~y2_S1 = 50.0; rule[E_$param$_S2] = E_$param1$_S1; rule[E_$param$_S3] = E_$param1$_S1; rule[E_$param$_S4] = E_$param1$_S1; V_S_S_Sigma_Mo_S1 = 0.0; V_S_P_Sigma_Mo_S1 = 0.0; V_S_P_Sigma_Mo_S1 = 0.0; V_S_D_Sigma_Mo_S1 = 0.0; V_S_D_Sigma_Mo_S1 = 0.0; V_S_D_Sigma_Mo_S1 = 0.0; V_P_S_Sigma_Mo_S1 = 0.0; V_P_P_Sigma_Mo_S1 = 0.0; V_P_P_Pi_Mo_S1 = 0; V_P_P_Sigma_Mo_S1 = 0.0; V_P_P_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = 0.0; V_P_D_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = 0; V_P_D_Pi_Mo_S1 = 0.0; V_P_D_Sigma_Mo_S1 = 0.0; V_P_D_Pi_Mo_S1 = 0; V_P_S_Sigma_Mo_S1 = 0.0; V_P_P_Sigma_Mo_S1 = 0.0; V_P_P_Pi_Mo_S1 = 0; V_P_P_Sigma_Mo_S1 = 0.0; V_P_P_Pi_Mo_S1 = 0.0; V_P_D_Sigma_Mo_S1 = 0.0; V_P_D_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = 0.0; V_P_D_Pi_Mo_S1 = 0.0; V_P_D_Sigma_Mo_S1 = 0.0; V_P_D_Pi_Mo_S1 = 0.0; V_D_S_Sigma_Mo_S1 = 0.0; V_D_P_Sigma_Mo_S1 = 2.619; V_D_P_Pi_Mo_S1 = 1.396; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0.0; V_D_D_Delta_Mo_S1 = 0; V_D_D_Sigma_Mo_S1 = 0.0; V_D_D_Pi_Mo_S1 = 0; V_D_D_Delta_Mo_S1 = 0; V_D_D_Sigma_Mo_S1 = 0.0; V_D_D_Pi_Mo_S1 = 0; V_D_D_Delta_Mo_S1 = 0; V_D_S_Sigma_Mo_S1 = 0.0; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0; V_D_D_Delta_Mo_S1 = 0.0; V_D_D_Sigma_Mo_S1 = 0.0; V_D_D_Pi_Mo_S1 = 0.0; V_D_D_Delta_Mo_S1 = 0; V_D_D_Sigma_Mo_S1 = 0.0; V_D_D_Pi_Mo_S1 = 0.0; V_D_D_Delta_Mo_S1 = 0; V_D_S_Sigma_Mo_S1 = 0.0; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0; V_D_D_Delta_Mo_S1 = 0.0; V_D_D_Sigma_Mo_S1 = 0.0; V_D_D_Pi_Mo_S1 = 0.0; V_D_D_Delta_Mo_S1 = 0; V_D_D_Sigma_Mo_S1 = 0.0; V_D_D_Pi_Mo_S1 = 0.0; V_D_D_Delta_Mo_S1 = 0; V_S_S_Sigma_S1_Mo = 0.0; V_S_P_Sigma_S1_Mo = 0.0; V_S_P_Sigma_S1_Mo = 0.0; V_S_D_Sigma_S1_Mo = 0.0; V_S_D_Sigma_S1_Mo = 0.0; V_S_D_Sigma_S1_Mo = 0.0; V_P_S_Sigma_S1_Mo = 0.0; V_P_P_Sigma_S1_Mo = 0.0; V_P_P_Pi_S1_Mo = 0; V_P_P_Sigma_S1_Mo = 0.0; V_P_P_Pi_S1_Mo = 0; V_P_D_Sigma_S1_Mo = 2.619; V_P_D_Pi_S1_Mo = 1.396; V_P_S_Sigma_S1_Mo = 0.0; V_P_P_Sigma_S1_Mo = 0.0; V_P_P_Pi_S1_Mo = 0; V_P_P_Sigma_S1_Mo = 0.0; V_P_P_Pi_S1_Mo = 0.0; V_D_S_Sigma_S1_Mo = 0.0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0.0; V_D_D_Delta_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0; V_D_D_Delta_S1_Mo = 0.0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0; V_D_D_Delta_S1_Mo = 0.0; V_D_S_Sigma_S1_Mo = 0.0; V_D_P_Sigma_S1_Mo = 0; V_D_P_Pi_S1_Mo = 0.0; V_D_P_Sigma_S1_Mo = 0.0; V_D_P_Pi_S1_Mo = 0.0; V_D_D_Sigma_S1_Mo = 0.0; V_D_D_Pi_S1_Mo = 0; V_D_D_Delta_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0.0; V_D_D_Pi_S1_Mo = 0.0; V_D_D_Delta_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0.0; V_D_D_Pi_S1_Mo = 0.0; V_D_D_Delta_S1_Mo = 0; V_D_S_Sigma_S1_Mo = 0.0; V_D_P_Sigma_S1_Mo = 0.0; V_D_P_Pi_S1_Mo = 0; V_D_P_Sigma_S1_Mo = 0.0; V_D_P_Pi_S1_Mo = 0.0; V_D_D_Sigma_S1_Mo = 0.0; V_D_D_Pi_S1_Mo = 0; V_D_D_Delta_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0.0; V_D_D_Pi_S1_Mo = 0.0; V_D_D_Delta_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0.0; V_D_D_Pi_S1_Mo = 0.0; V_D_D_Delta_S1_Mo = 0; rule[V_$param$_Mo_S2] = V_$param1$_Mo_S1; rule[V_$param$_S2_Mo] = V_$param1$_S1_Mo; V_S_S_Sigma_Mo_Mo = 0.0; V_S_P_Sigma_Mo_Mo = 0.0; V_S_P_Sigma_Mo_Mo = 0.0; V_S_D_Sigma_Mo_Mo = 0.0; V_S_D_Sigma_Mo_Mo = 0.0; V_S_D_Sigma_Mo_Mo = 0.0; V_P_S_Sigma_Mo_Mo = 0.0; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = 0.0; V_P_P_Sigma_Mo_Mo = 0.0; V_P_P_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = 0.0; V_P_D_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = 0; V_P_D_Pi_Mo_Mo = 0.0; V_P_D_Sigma_Mo_Mo = 0.0; V_P_D_Pi_Mo_Mo = 0; V_P_S_Sigma_Mo_Mo = 0.0; V_P_P_Sigma_Mo_Mo = 0.0; V_P_P_Pi_Mo_Mo = 0; V_P_P_Sigma_Mo_Mo = 0.0; V_P_P_Pi_Mo_Mo = 0.0; V_P_D_Sigma_Mo_Mo = 0.0; V_P_D_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = 0.0; V_P_D_Pi_Mo_Mo = 0.0; V_P_D_Sigma_Mo_Mo = 0.0; V_P_D_Pi_Mo_Mo = 0.0; V_D_S_Sigma_Mo_Mo = 0.0; V_D_P_Sigma_Mo_Mo = 0.0; V_D_P_Pi_Mo_Mo = 0; V_D_P_Sigma_Mo_Mo = 0.0; V_D_P_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = -0.933; V_D_D_Pi_Mo_Mo = -0.478; V_D_D_Delta_Mo_Mo = -0.442; V_D_S_Sigma_Mo_Mo = 0.0; V_D_P_Sigma_Mo_Mo = 0; V_D_P_Pi_Mo_Mo = 0.0; V_D_P_Sigma_Mo_Mo = 0.0; V_D_P_Pi_Mo_Mo = 0.0; V_D_S_Sigma_Mo_Mo = 0.0; V_D_P_Sigma_Mo_Mo = 0.0; V_D_P_Pi_Mo_Mo = 0; V_D_P_Sigma_Mo_Mo = 0.0; V_D_P_Pi_Mo_Mo = 0.0; V_S_S_Sigma_S1_S1 = 0.0; V_S_P_Sigma_S1_S1 = 0.0; V_S_P_Sigma_S1_S1 = 0.0; V_S_D_Sigma_S1_S1 = 0.0; V_S_D_Sigma_S1_S1 = 0.0; V_S_D_Sigma_S1_S1 = 0.0; V_P_S_Sigma_S1_S1 = 0.0; V_P_P_Sigma_S1_S1 = 0.696; V_P_P_Pi_S1_S1 = 0.278; V_P_D_Sigma_S1_S1 = 0.0; V_P_D_Pi_S1_S1 = 0; V_P_D_Sigma_S1_S1 = 0; V_P_D_Pi_S1_S1 = 0.0; V_P_D_Sigma_S1_S1 = 0.0; V_P_D_Pi_S1_S1 = 0; V_P_S_Sigma_S1_S1 = 0.0; V_P_D_Sigma_S1_S1 = 0.0; V_P_D_Pi_S1_S1 = 0; V_D_S_Sigma_S1_S1 = 0.0; V_D_P_Sigma_S1_S1 = 0.0; V_D_P_Pi_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0; V_D_S_Sigma_S1_S1 = 0.0; V_D_P_Sigma_S1_S1 = 0; V_D_P_Pi_S1_S1 = 0.0; V_D_P_Sigma_S1_S1 = 0.0; V_D_P_Pi_S1_S1 = 0.0; V_D_D_Sigma_S1_S1 = 0.0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0.0; V_D_D_Pi_S1_S1 = 0.0; V_D_D_Delta_S1_S1 = 0; V_D_D_Sigma_S1_S1 =0.0; V_D_D_Pi_S1_S1 = 0.0; V_D_D_Delta_S1_S1 = 0; V_D_S_Sigma_S1_S1 = 0.0; V_D_P_Sigma_S1_S1 = 0.0; V_D_P_Pi_S1_S1 = 0; V_D_P_Sigma_S1_S1 = 0.0; V_D_P_Pi_S1_S1 = 0.0; V_D_D_Sigma_S1_S1 = 0.0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0.0; V_D_D_Pi_S1_S1 = 0.0; V_D_D_Delta_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0.0; V_D_D_Pi_S1_S1 = 0.0; V_D_D_Delta_S1_S1 = 0; rule[V_$param$_S2_S2] = V_$param1$_S1_S1; V_S_S_Sigma_S1_S2 = 0.0; V_S_P_Sigma_S1_S2 = 0; V_S_P_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0.0; V_P_P_Pi_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0; V_P_P_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0; V_P_P_Pi_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0; V_P_P_Pi_S1_S2 = 0.0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0.0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0.0; V_D_D_Delta_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0.0; rule[V_$param$_S2_S1] = V_$param1$_S1_S2; } } group MoS2 { // param_set = YaohuaTan; // param_set_ref = "Generated in Purdue by NEMO5 team"; group YaohuaTan { VBO = 0.0; E_S_Mo = -2.588864352859370 ; E_Dz2_Mo = 4.460745995476960 + VBO ; E_Dxzstar_Mo = -1.136431116313280 + VBO ; E_Dyzstar_Mo = -1.136431116313280 + VBO ; E_Dxystarstar_Mo = -0.008265894055026 + VBO ; E_Dx2~y2starstar_Mo = -0.008265894055026 + VBO ; E_Pz_Mo = 12.911775167536501; E_Pxstar_Mo = 7.856644556006920; E_Pystar_Mo = 7.856644556006920; E_S_S1 = -11.414275426806700; E_Pz_S1 = -2.249357003090900; E_Pxstar_S1 = 3.897168454882900; E_Pystar_S1 = 3.897168454882900; E_Dz2_S1 = 12.722116781099100; E_Dxzstar_S1 = 20.208491458450698; E_Dyzstar_S1 = 20.208491458450698; E_Dxystarstar_S1 = 10.943427350669999; E_Dx2~y2starstar_S1 = 10.943427350669999; E_S_S2 = -11.414275426806700; E_Pz_S2 = -2.249357003090900; E_Pxstar_S2 = 3.897168454882900; E_Pystar_S2 = 3.897168454882900; E_Dz2_S2 = 12.722116781099100; E_Dxzstar_S2 = 20.208491458450698; E_Dyzstar_S2 = 20.208491458450698; E_Dxystarstar_S2 = 10.943427350669999; E_Dx2~y2starstar_S2 = 10.943427350669999; E_S_S3 = -11.414275426806700; E_Pz_S3 = -2.249357003090900; E_Pxstar_S3 = 3.897168454882900; E_Pystar_S3 = 3.897168454882900; E_Dz2_S3 = 12.722116781099100; E_Dxzstar_S3 = 20.208491458450698; E_Dyzstar_S3 = 20.208491458450698; E_Dxystarstar_S3 = 10.943427350669999; E_Dx2~y2starstar_S3 = 10.943427350669999; E_S_S4 = -11.414275426806700; E_Pz_S4 = -2.249357003090900; E_Pxstar_S4 = 3.897168454882900; E_Pystar_S4 = 3.897168454882900; E_Dz2_S4 = 12.722116781099100; E_Dxzstar_S4 = 20.208491458450698; E_Dyzstar_S4 = 20.208491458450698; E_Dxystarstar_S4 = 10.943427350669999; E_Dx2~y2starstar_S4 = 10.943427350669999; V_S_S_Sigma_Mo_S1 = -1.303282347306130; V_S_P_Sigma_Mo_S1 = 1.445835882221740; V_S_Pstar_Sigma_Mo_S1 = 0.105249903596546; V_S_D_Sigma_Mo_S1 = -0.007787914678462; V_S_Dstar_Sigma_Mo_S1 = -0.009257412549463; V_S_Dstarstar_Sigma_Mo_S1 = -0.105289376084279; V_P_S_Sigma_Mo_S1 = -2.735094370545070; V_P_P_Sigma_Mo_S1 = 3.304063285385790; V_P_P_Pi_Mo_S1 = 0; V_P_Pstar_Sigma_Mo_S1 = -0.003135570374372; V_P_Pstar_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = -2.439506005181120e-005; V_P_D_Pi_Mo_S1 = 0; V_P_Dstar_Sigma_Mo_S1 = 0; V_P_Dstar_Pi_Mo_S1 = -8.505765736049701e-005; V_P_Dstarstar_Sigma_Mo_S1 = -3.909199467058200; V_P_Dstarstar_Pi_Mo_S1 = 0; V_Pstar_S_Sigma_Mo_S1 = -0.138434495650097; V_Pstar_P_Sigma_Mo_S1 = 0.003586196585318; V_Pstar_P_Pi_Mo_S1 = 0; V_Pstar_Pstar_Sigma_Mo_S1 = -1.114502686132370; V_Pstar_Pstar_Pi_Mo_S1 = 0.450061116174322; V_Pstar_D_Sigma_Mo_S1 = -0.001841126547523; V_Pstar_D_Pi_Mo_S1 = 0; V_Pstar_Dstar_Sigma_Mo_S1 = -0.468201184717246; V_Pstar_Dstar_Pi_Mo_S1 = 6.882659041856650e-004; V_Pstar_Dstarstar_Sigma_Mo_S1 = -1.756219404366010; V_Pstar_Dstarstar_Pi_Mo_S1 = 0.847860882390548; V_D_S_Sigma_Mo_S1 = -0.781335817787040; V_D_P_Sigma_Mo_S1 = 0; V_D_P_Pi_Mo_S1 = -0.053435783994893; V_D_Pstar_Sigma_Mo_S1 = 0; V_D_Pstar_Pi_Mo_S1 = 0.001281600242022; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0.034531129860773; V_D_D_Delta_Mo_S1 = 0; V_D_Dstar_Sigma_Mo_S1 = -1.187566972122980e-004; V_D_Dstar_Pi_Mo_S1 = 0; V_D_Dstar_Delta_Mo_S1 = 0; V_D_Dstarstar_Sigma_Mo_S1 = -0.132645388164333; V_D_Dstarstar_Pi_Mo_S1 = 0; V_D_Dstarstar_Delta_Mo_S1 = 0; V_Dstar_S_Sigma_Mo_S1 = 0.618223232754922; V_Dstar_P_Sigma_Mo_S1 = 0.247189081495027; V_Dstar_P_Pi_Mo_S1 = 0; V_Dstar_Pstar_Sigma_Mo_S1 = 0.897709377305428; V_Dstar_Pstar_Pi_Mo_S1 = -2.463333102444290; V_Dstar_D_Sigma_Mo_S1 = 0; V_Dstar_D_Pi_Mo_S1 = 0; V_Dstar_D_Delta_Mo_S1 = -0.372264446787189; V_Dstar_Dstar_Sigma_Mo_S1 = 2.266175757673440; V_Dstar_Dstar_Pi_Mo_S1 = -2.846361030919660e-004; V_Dstar_Dstar_Delta_Mo_S1 = 0; V_Dstar_Dstarstar_Sigma_Mo_S1 = -2.523340752286570; V_Dstar_Dstarstar_Pi_Mo_S1 = 2.255462985751820; V_Dstar_Dstarstar_Delta_Mo_S1 = 0; V_Dstarstar_S_Sigma_Mo_S1 = -2.678650561413640; V_Dstarstar_P_Sigma_Mo_S1 = 2.446404493253730; V_Dstarstar_P_Pi_Mo_S1 = 0; V_Dstarstar_Pstar_Sigma_Mo_S1 = 1.941191993171370; V_Dstarstar_Pstar_Pi_Mo_S1 = -3.208435884210680; V_Dstarstar_D_Sigma_Mo_S1 = 0; V_Dstarstar_D_Pi_Mo_S1 = 0; V_Dstarstar_D_Delta_Mo_S1 = -0.001262538405687; V_Dstarstar_Dstar_Sigma_Mo_S1 = -2.879024122596130; V_Dstarstar_Dstar_Pi_Mo_S1 = 0.010400445185708; V_Dstarstar_Dstar_Delta_Mo_S1 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S1 = -0.092021418874213; V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0.229860800110186; V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0; V_S_S_Sigma_S1_Mo = -1.303282347306130; V_S_P_Sigma_S1_Mo = 2.735094370545070; V_S_Pstar_Sigma_S1_Mo = 0.138434495650097; V_S_D_Sigma_S1_Mo = -0.781335817787040; V_S_Dstar_Sigma_S1_Mo = 0.618223232754922; V_S_Dstarstar_Sigma_S1_Mo = -2.678650561413640; V_P_S_Sigma_S1_Mo = 2.735094370545070; V_P_P_Sigma_S1_Mo = 3.304063285385790; V_P_P_Pi_S1_Mo = 0; V_P_Pstar_Sigma_S1_Mo = 0.003586196585318; V_P_Pstar_Pi_S1_Mo = 0; V_P_D_Sigma_S1_Mo = 0; V_P_D_Pi_S1_Mo = 0.053435783994893; V_P_Dstar_Sigma_S1_Mo = -0.247189081495027; V_P_Dstar_Pi_S1_Mo = 0; V_P_Dstarstar_Sigma_S1_Mo = -2.446404493253730; V_P_Dstarstar_Pi_S1_Mo = 0; V_Pstar_S_Sigma_S1_Mo = -0.105249903596546; V_Pstar_P_Sigma_S1_Mo = -0.003135570374372; V_Pstar_P_Pi_S1_Mo = 0; V_Pstar_Pstar_Sigma_S1_Mo = -1.114502686132370; V_Pstar_Pstar_Pi_S1_Mo = 0.450061116174322; V_Pstar_D_Sigma_S1_Mo = 0; V_Pstar_D_Pi_S1_Mo = -0.001281600242022; V_Pstar_Dstar_Sigma_S1_Mo = -0.897709377305428; V_Pstar_Dstar_Pi_S1_Mo = 2.463333102444290; V_Pstar_Dstarstar_Sigma_S1_Mo = -1.941191993171370; V_Pstar_Dstarstar_Pi_S1_Mo = 3.208435884210680; V_D_S_Sigma_S1_Mo = -0.781335817787040; V_D_P_Sigma_S1_Mo = 2.439506005181120e-005; V_D_P_Pi_S1_Mo = 0; V_D_Pstar_Sigma_S1_Mo = 0.001841126547523; V_D_Pstar_Pi_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0.034531129860773; V_D_D_Delta_S1_Mo = 0; V_D_Dstar_Sigma_S1_Mo = 0; V_D_Dstar_Pi_S1_Mo = 0; V_D_Dstar_Delta_S1_Mo = -0.372264446787189; V_D_Dstarstar_Sigma_S1_Mo = 0; V_D_Dstarstar_Pi_S1_Mo = 0; V_D_Dstarstar_Delta_S1_Mo = -0.001262538405687; V_Dstar_S_Sigma_S1_Mo = -0.009257412549463; V_Dstar_P_Sigma_S1_Mo = 0; V_Dstar_P_Pi_S1_Mo = 8.505765736049701e-005; V_Dstar_Pstar_Sigma_S1_Mo = 0.468201184717246; V_Dstar_Pstar_Pi_S1_Mo = -6.882659041856650e-004; V_Dstar_D_Sigma_S1_Mo = -1.187566972122980e-004; V_Dstar_D_Pi_S1_Mo = 0; V_Dstar_D_Delta_S1_Mo = 0; V_Dstar_Dstar_Sigma_S1_Mo = 2.266175757673440; V_Dstar_Dstar_Pi_S1_Mo = -2.846361030919660e-004; V_Dstar_Dstar_Delta_S1_Mo = 0; V_Dstar_Dstarstar_Sigma_S1_Mo = -2.879024122596130; V_Dstar_Dstarstar_Pi_S1_Mo = 0.010400445185708; V_Dstar_Dstarstar_Delta_S1_Mo = 0; V_Dstarstar_S_Sigma_S1_Mo = -0.105289376084279; V_Dstarstar_P_Sigma_S1_Mo = 3.909199467058200; V_Dstarstar_P_Pi_S1_Mo = 0; V_Dstarstar_Pstar_Sigma_S1_Mo = 1.756219404366010; V_Dstarstar_Pstar_Pi_S1_Mo = -0.847860882390548; V_Dstarstar_D_Sigma_S1_Mo = -0.132645388164333; V_Dstarstar_D_Pi_S1_Mo = 0; V_Dstarstar_D_Delta_S1_Mo = 0; V_Dstarstar_Dstar_Sigma_S1_Mo = -2.523340752286570; V_Dstarstar_Dstar_Pi_S1_Mo = 2.255462985751820; V_Dstarstar_Dstar_Delta_S1_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S1_Mo = -0.092021418874213; V_Dstarstar_Dstarstar_Pi_S1_Mo = 0.229860800110186; V_Dstarstar_Dstarstar_Delta_S1_Mo = 0; V_S_S_Sigma_Mo_S2 = -1.303282347306130; V_S_P_Sigma_Mo_S2 = 1.445835882221740; V_S_Pstar_Sigma_Mo_S2 = 0.105249903596546; V_S_D_Sigma_Mo_S2 = -0.007787914678462; V_S_Dstar_Sigma_Mo_S2 = -0.009257412549463; V_S_Dstarstar_Sigma_Mo_S2 = -0.105289376084279; V_P_S_Sigma_Mo_S2 = -2.735094370545070; V_P_P_Sigma_Mo_S2 = 3.304063285385790; V_P_P_Pi_Mo_S2 = 0; V_P_Pstar_Sigma_Mo_S2 = -0.003135570374372; V_P_Pstar_Pi_Mo_S2 = 0; V_P_D_Sigma_Mo_S2 = -2.439506005181120e-005; V_P_D_Pi_Mo_S2 = 0; V_P_Dstar_Sigma_Mo_S2 = 0; V_P_Dstar_Pi_Mo_S2 = -8.505765736049701e-005; V_P_Dstarstar_Sigma_Mo_S2 = -3.909199467058200; V_P_Dstarstar_Pi_Mo_S2 = 0; V_Pstar_S_Sigma_Mo_S2 = -0.138434495650097; V_Pstar_P_Sigma_Mo_S2 = 0.003586196585318; V_Pstar_P_Pi_Mo_S2 = 0; V_Pstar_Pstar_Sigma_Mo_S2 = -1.114502686132370; V_Pstar_Pstar_Pi_Mo_S2 = 0.450061116174322; V_Pstar_D_Sigma_Mo_S2 = -0.001841126547523; V_Pstar_D_Pi_Mo_S2 = 0; V_Pstar_Dstar_Sigma_Mo_S2 = -0.468201184717246; V_Pstar_Dstar_Pi_Mo_S2 = 6.882659041856650e-004; V_Pstar_Dstarstar_Sigma_Mo_S2 = -1.756219404366010; V_Pstar_Dstarstar_Pi_Mo_S2 = 0.847860882390548; V_D_S_Sigma_Mo_S2 = -0.781335817787040; V_D_P_Sigma_Mo_S2 = 0; V_D_P_Pi_Mo_S2 = -0.053435783994893; V_D_Pstar_Sigma_Mo_S2 = 0; V_D_Pstar_Pi_Mo_S2 = 0.001281600242022; V_D_D_Sigma_Mo_S2 = 0; V_D_D_Pi_Mo_S2 = 0.034531129860773; V_D_D_Delta_Mo_S2 = 0; V_D_Dstar_Sigma_Mo_S2 = -1.187566972122980e-004; V_D_Dstar_Pi_Mo_S2 = 0; V_D_Dstar_Delta_Mo_S2 = 0; V_D_Dstarstar_Sigma_Mo_S2 = -0.132645388164333; V_D_Dstarstar_Pi_Mo_S2 = 0; V_D_Dstarstar_Delta_Mo_S2 = 0; V_Dstar_S_Sigma_Mo_S2 = 0.618223232754922; V_Dstar_P_Sigma_Mo_S2 = 0.247189081495027; V_Dstar_P_Pi_Mo_S2 = 0; V_Dstar_Pstar_Sigma_Mo_S2 = 0.897709377305428; V_Dstar_Pstar_Pi_Mo_S2 = -2.463333102444290; V_Dstar_D_Sigma_Mo_S2 = 0; V_Dstar_D_Pi_Mo_S2 = 0; V_Dstar_D_Delta_Mo_S2 = -0.372264446787189; V_Dstar_Dstar_Sigma_Mo_S2 = 2.266175757673440; V_Dstar_Dstar_Pi_Mo_S2 = -2.846361030919660e-004; V_Dstar_Dstar_Delta_Mo_S2 = 0; V_Dstar_Dstarstar_Sigma_Mo_S2 = -2.523340752286570; V_Dstar_Dstarstar_Pi_Mo_S2 = 2.255462985751820; V_Dstar_Dstarstar_Delta_Mo_S2 = 0; V_Dstarstar_S_Sigma_Mo_S2 = -2.678650561413640; V_Dstarstar_P_Sigma_Mo_S2 = 2.446404493253730; V_Dstarstar_P_Pi_Mo_S2 = 0; V_Dstarstar_Pstar_Sigma_Mo_S2 = 1.941191993171370; V_Dstarstar_Pstar_Pi_Mo_S2 = -3.208435884210680; V_Dstarstar_D_Sigma_Mo_S2 = 0; V_Dstarstar_D_Pi_Mo_S2 = 0; V_Dstarstar_D_Delta_Mo_S2 = -0.001262538405687; V_Dstarstar_Dstar_Sigma_Mo_S2 = -2.879024122596130; V_Dstarstar_Dstar_Pi_Mo_S2 = 0.010400445185708; V_Dstarstar_Dstar_Delta_Mo_S2 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S2 = -0.092021418874213; V_Dstarstar_Dstarstar_Pi_Mo_S2 = 0.229860800110186; V_Dstarstar_Dstarstar_Delta_Mo_S2 = 0; V_S_S_Sigma_S2_Mo = -1.303282347306130; V_S_P_Sigma_S2_Mo = 2.735094370545070; V_S_Pstar_Sigma_S2_Mo = 0.138434495650097; V_S_D_Sigma_S2_Mo = -0.781335817787040; V_S_Dstar_Sigma_S2_Mo = 0.618223232754922; V_S_Dstarstar_Sigma_S2_Mo = -2.678650561413640; V_P_S_Sigma_S2_Mo = 2.735094370545070; V_P_P_Sigma_S2_Mo = 3.304063285385790; V_P_P_Pi_S2_Mo = 0; V_P_Pstar_Sigma_S2_Mo = 0.003586196585318; V_P_Pstar_Pi_S2_Mo = 0; V_P_D_Sigma_S2_Mo = 0; V_P_D_Pi_S2_Mo = 0.053435783994893; V_P_Dstar_Sigma_S2_Mo = -0.247189081495027; V_P_Dstar_Pi_S2_Mo = 0; V_P_Dstarstar_Sigma_S2_Mo = -2.446404493253730; V_P_Dstarstar_Pi_S2_Mo = 0; V_Pstar_S_Sigma_S2_Mo = -0.105249903596546; V_Pstar_P_Sigma_S2_Mo = -0.003135570374372; V_Pstar_P_Pi_S2_Mo = 0; V_Pstar_Pstar_Sigma_S2_Mo = -1.114502686132370; V_Pstar_Pstar_Pi_S2_Mo = 0.450061116174322; V_Pstar_D_Sigma_S2_Mo = 0; V_Pstar_D_Pi_S2_Mo = -0.001281600242022; V_Pstar_Dstar_Sigma_S2_Mo = -0.897709377305428; V_Pstar_Dstar_Pi_S2_Mo = 2.463333102444290; V_Pstar_Dstarstar_Sigma_S2_Mo = -1.941191993171370; V_Pstar_Dstarstar_Pi_S2_Mo = 3.208435884210680; V_D_S_Sigma_S2_Mo = -0.781335817787040; V_D_P_Sigma_S2_Mo = 2.439506005181120e-005; V_D_P_Pi_S2_Mo = 0; V_D_Pstar_Sigma_S2_Mo = 0.001841126547523; V_D_Pstar_Pi_S2_Mo = 0; V_D_D_Sigma_S2_Mo = 0; V_D_D_Pi_S2_Mo = 0.034531129860773; V_D_D_Delta_S2_Mo = 0; V_D_Dstar_Sigma_S2_Mo = 0; V_D_Dstar_Pi_S2_Mo = 0; V_D_Dstar_Delta_S2_Mo = -0.372264446787189; V_D_Dstarstar_Sigma_S2_Mo = 0; V_D_Dstarstar_Pi_S2_Mo = 0; V_D_Dstarstar_Delta_S2_Mo = -0.001262538405687; V_Dstar_S_Sigma_S2_Mo = -0.009257412549463; V_Dstar_P_Sigma_S2_Mo = 0; V_Dstar_P_Pi_S2_Mo = 8.505765736049701e-005; V_Dstar_Pstar_Sigma_S2_Mo = 0.468201184717246; V_Dstar_Pstar_Pi_S2_Mo = -6.882659041856650e-004; V_Dstar_D_Sigma_S2_Mo = -1.187566972122980e-004; V_Dstar_D_Pi_S2_Mo = 0; V_Dstar_D_Delta_S2_Mo = 0; V_Dstar_Dstar_Sigma_S2_Mo = 2.266175757673440; V_Dstar_Dstar_Pi_S2_Mo = -2.846361030919660e-004; V_Dstar_Dstar_Delta_S2_Mo = 0; V_Dstar_Dstarstar_Sigma_S2_Mo = -2.879024122596130; V_Dstar_Dstarstar_Pi_S2_Mo = 0.010400445185708; V_Dstar_Dstarstar_Delta_S2_Mo = 0; V_Dstarstar_S_Sigma_S2_Mo = -0.105289376084279; V_Dstarstar_P_Sigma_S2_Mo = 3.909199467058200; V_Dstarstar_P_Pi_S2_Mo = 0; V_Dstarstar_Pstar_Sigma_S2_Mo = 1.756219404366010; V_Dstarstar_Pstar_Pi_S2_Mo = -0.847860882390548; V_Dstarstar_D_Sigma_S2_Mo = -0.132645388164333; V_Dstarstar_D_Pi_S2_Mo = 0; V_Dstarstar_D_Delta_S2_Mo = 0; V_Dstarstar_Dstar_Sigma_S2_Mo = -2.523340752286570; V_Dstarstar_Dstar_Pi_S2_Mo = 2.255462985751820; V_Dstarstar_Dstar_Delta_S2_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S2_Mo = -0.092021418874213; V_Dstarstar_Dstarstar_Pi_S2_Mo = 0.229860800110186; V_Dstarstar_Dstarstar_Delta_S2_Mo = 0; V_S_S_Sigma_Mo_Mo = -0.001966284801633; V_S_P_Sigma_Mo_Mo = 2.748001443992800e-004; V_S_Pstar_Sigma_Mo_Mo = 1.249532164482020; V_S_D_Sigma_Mo_Mo = -2.357913714776100; V_S_Dstar_Sigma_Mo_Mo = -0.006082672566464; V_S_Dstarstar_Sigma_Mo_Mo = -0.027149473568917; V_P_S_Sigma_Mo_Mo = -2.748001443992800e-004; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = -0.165577195769913; V_P_Pstar_Sigma_Mo_Mo = 0.001350123754129; V_P_Pstar_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = -9.501741711995160e-004; V_P_D_Pi_Mo_Mo = 0; V_P_Dstar_Sigma_Mo_Mo = 0; V_P_Dstar_Pi_Mo_Mo = 0.106041017210275; V_P_Dstarstar_Sigma_Mo_Mo = -1.337907902558890e-004; V_P_Dstarstar_Pi_Mo_Mo = 0; V_Pstar_S_Sigma_Mo_Mo = -1.249532164482020; V_Pstar_P_Sigma_Mo_Mo = 0.001350123754129; V_Pstar_P_Pi_Mo_Mo = 0; V_Pstar_Pstar_Sigma_Mo_Mo = -0.328667704007437; V_Pstar_Pstar_Pi_Mo_Mo = -0.003542356306243; V_Pstar_D_Sigma_Mo_Mo = -0.054352901561106; V_Pstar_D_Pi_Mo_Mo = 0; V_Pstar_Dstar_Sigma_Mo_Mo = -1.985174531859250e-005; V_Pstar_Dstar_Pi_Mo_Mo = 1.236557310780050e-006; V_Pstar_Dstarstar_Sigma_Mo_Mo = -0.968880331901024; V_Pstar_Dstarstar_Pi_Mo_Mo = 0.403964254767713; V_D_S_Sigma_Mo_Mo = -2.357913714776100; V_D_P_Sigma_Mo_Mo = 9.501741711995160e-004; V_D_P_Pi_Mo_Mo = 0; V_D_Pstar_Sigma_Mo_Mo = 0.054352901561106; V_D_Pstar_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = 0; V_D_D_Pi_Mo_Mo = 0; V_D_D_Delta_Mo_Mo = -0.382963004889092; V_D_Dstar_Sigma_Mo_Mo = -4.093490554914600e-006; V_D_Dstar_Pi_Mo_Mo = 0; V_D_Dstar_Delta_Mo_Mo = 0; V_D_Dstarstar_Sigma_Mo_Mo = -2.601422412146210; V_D_Dstarstar_Pi_Mo_Mo = 0; V_D_Dstarstar_Delta_Mo_Mo = 0; V_Dstar_S_Sigma_Mo_Mo = -0.006082672566464; V_Dstar_P_Sigma_Mo_Mo = 0; V_Dstar_P_Pi_Mo_Mo = -0.106041017210275; V_Dstar_Pstar_Sigma_Mo_Mo = 1.985174531859250e-005; V_Dstar_Pstar_Pi_Mo_Mo = -1.236557310780050e-006; V_Dstar_D_Sigma_Mo_Mo = -4.093490554914600e-006; V_Dstar_D_Pi_Mo_Mo = 0; V_Dstar_D_Delta_Mo_Mo = 0; V_Dstar_Dstar_Sigma_Mo_Mo = -0.002631129842219; V_Dstar_Dstar_Pi_Mo_Mo = 0.801045334120631; V_Dstar_Dstar_Delta_Mo_Mo = 0; V_Dstar_Dstarstar_Sigma_Mo_Mo = -0.021980973921521; V_Dstar_Dstarstar_Pi_Mo_Mo = 0.025135403181860; V_Dstar_Dstarstar_Delta_Mo_Mo = 0; V_Dstarstar_S_Sigma_Mo_Mo = -0.027149473568917; V_Dstarstar_P_Sigma_Mo_Mo = 1.337907902558890e-004; V_Dstarstar_P_Pi_Mo_Mo = 0; V_Dstarstar_Pstar_Sigma_Mo_Mo = 0.968880331901024; V_Dstarstar_Pstar_Pi_Mo_Mo = -0.403964254767713; V_Dstarstar_D_Sigma_Mo_Mo = -2.601422412146210; V_Dstarstar_D_Pi_Mo_Mo = 0; V_Dstarstar_D_Delta_Mo_Mo = 0; V_Dstarstar_Dstar_Sigma_Mo_Mo = -0.021980973921521; V_Dstarstar_Dstar_Pi_Mo_Mo = 0.025135403181860; V_Dstarstar_Dstar_Delta_Mo_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.045813007358891; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.661417609697689; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; V_S_S_Sigma_S1_S1 = 0.002632626752205; V_S_P_Sigma_S1_S1 = 0.011464261232601; V_S_Pstar_Sigma_S1_S1 = 1.006965874925850; V_S_D_Sigma_S1_S1 = -0.074606242527186; V_S_Dstar_Sigma_S1_S1 = -5.767154331906801e-004; V_S_Dstarstar_Sigma_S1_S1 = 1.312432085731260; V_P_S_Sigma_S1_S1 = -0.011464261232601; V_P_P_Sigma_S1_S1 = 0; V_P_P_Pi_S1_S1 = 0.288970678661280; V_P_Pstar_Sigma_S1_S1 = 0.002864875043621; V_P_Pstar_Pi_S1_S1 = 0; V_P_D_Sigma_S1_S1 = -0.002034375674830; V_P_D_Pi_S1_S1 = 0; V_P_Dstar_Sigma_S1_S1 = 0; V_P_Dstar_Pi_S1_S1 = 0.766086211515097; V_P_Dstarstar_Sigma_S1_S1 = -2.777853110905080e-005; V_P_Dstarstar_Pi_S1_S1 = 0; V_Pstar_S_Sigma_S1_S1 = -1.006965874925850; V_Pstar_P_Sigma_S1_S1 = 0.002864875043621; V_Pstar_P_Pi_S1_S1 = 0; V_Pstar_Pstar_Sigma_S1_S1 = -0.185773993692219; V_Pstar_Pstar_Pi_S1_S1 = -0.015281929970734; V_Pstar_D_Sigma_S1_S1 = -0.062343996417831; V_Pstar_D_Pi_S1_S1 = 0; V_Pstar_Dstar_Sigma_S1_S1 = -0.002809876583080; V_Pstar_Dstar_Pi_S1_S1 = 7.886096903263320e-004; V_Pstar_Dstarstar_Sigma_S1_S1 = 0.294321563812059; V_Pstar_Dstarstar_Pi_S1_S1 = 0.722785726783021; V_D_S_Sigma_S1_S1 = -0.074606242527186; V_D_P_Sigma_S1_S1 = 0.002034375674830; V_D_P_Pi_S1_S1 = 0; V_D_Pstar_Sigma_S1_S1 = 0.062343996417831; V_D_Pstar_Pi_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = -1.432182851223100e-004; V_D_Dstar_Sigma_S1_S1 = -0.178625965118440; V_D_Dstar_Pi_S1_S1 = 0; V_D_Dstar_Delta_S1_S1 = 0; V_D_Dstarstar_Sigma_S1_S1 = -0.207007061958410; V_D_Dstarstar_Pi_S1_S1 = 0; V_D_Dstarstar_Delta_S1_S1 = 0; V_Dstar_S_Sigma_S1_S1 = -5.767154331906801e-004; V_Dstar_P_Sigma_S1_S1 = 0; V_Dstar_P_Pi_S1_S1 = -0.766086211515097; V_Dstar_Pstar_Sigma_S1_S1 = 0.002809876583080; V_Dstar_Pstar_Pi_S1_S1 = -7.886096903263320e-004; V_Dstar_D_Sigma_S1_S1 = -0.178625965118440; V_Dstar_D_Pi_S1_S1 = 0; V_Dstar_D_Delta_S1_S1 = 0; V_Dstar_Dstar_Sigma_S1_S1 = -0.006590962393578; V_Dstar_Dstar_Pi_S1_S1 = 3.574025214640640; V_Dstar_Dstar_Delta_S1_S1 = 0; V_Dstar_Dstarstar_Sigma_S1_S1 = -9.372746945824320e-005; V_Dstar_Dstarstar_Pi_S1_S1 = 6.051911787895060e-005; V_Dstar_Dstarstar_Delta_S1_S1 = 0; V_Dstarstar_S_Sigma_S1_S1 = 1.312432085731260; V_Dstarstar_P_Sigma_S1_S1 = 2.777853110905080e-005; V_Dstarstar_P_Pi_S1_S1 = 0; V_Dstarstar_Pstar_Sigma_S1_S1 = -0.294321563812059; V_Dstarstar_Pstar_Pi_S1_S1 = -0.722785726783021; V_Dstarstar_D_Sigma_S1_S1 = -0.207007061958410; V_Dstarstar_D_Pi_S1_S1 = 0; V_Dstarstar_D_Delta_S1_S1 = 0; V_Dstarstar_Dstar_Sigma_S1_S1 = -9.372746945824320e-005; V_Dstarstar_Dstar_Pi_S1_S1 = 6.051911787895060e-005; V_Dstarstar_Dstar_Delta_S1_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S1 = -0.281239743329575; V_Dstarstar_Dstarstar_Pi_S1_S1 = 0.006466278621747; V_Dstarstar_Dstarstar_Delta_S1_S1 = 0; V_S_S_Sigma_S2_S2 = 0.002632626752205; V_S_P_Sigma_S2_S2 = 0.011464261232601; V_S_Pstar_Sigma_S2_S2 = 1.006965874925850; V_S_D_Sigma_S2_S2 = -0.074606242527186; V_S_Dstar_Sigma_S2_S2 = -5.767154331906801e-004; V_S_Dstarstar_Sigma_S2_S2 = 1.312432085731260; V_P_S_Sigma_S2_S2 = -0.011464261232601; V_P_P_Sigma_S2_S2 = 0; V_P_P_Pi_S2_S2 = 0.288970678661280; V_P_Pstar_Sigma_S2_S2 = 0.002864875043621; V_P_Pstar_Pi_S2_S2 = 0; V_P_D_Sigma_S2_S2 = -0.002034375674830; V_P_D_Pi_S2_S2 = 0; V_P_Dstar_Sigma_S2_S2 = 0; V_P_Dstar_Pi_S2_S2 = 0.766086211515097; V_P_Dstarstar_Sigma_S2_S2 = -2.777853110905080e-005; V_P_Dstarstar_Pi_S2_S2 = 0; V_Pstar_S_Sigma_S2_S2 = -1.006965874925850; V_Pstar_P_Sigma_S2_S2 = 0.002864875043621; V_Pstar_P_Pi_S2_S2 = 0; V_Pstar_Pstar_Sigma_S2_S2 = -0.185773993692219; V_Pstar_Pstar_Pi_S2_S2 = -0.015281929970734; V_Pstar_D_Sigma_S2_S2 = -0.062343996417831; V_Pstar_D_Pi_S2_S2 = 0; V_Pstar_Dstar_Sigma_S2_S2 = -0.002809876583080; V_Pstar_Dstar_Pi_S2_S2 = 7.886096903263320e-004; V_Pstar_Dstarstar_Sigma_S2_S2 = 0.294321563812059; V_Pstar_Dstarstar_Pi_S2_S2 = 0.722785726783021; V_D_S_Sigma_S2_S2 = -0.074606242527186; V_D_P_Sigma_S2_S2 = 0.002034375674830; V_D_P_Pi_S2_S2 = 0; V_D_Pstar_Sigma_S2_S2 = 0.062343996417831; V_D_Pstar_Pi_S2_S2 = 0; V_D_D_Sigma_S2_S2 = 0; V_D_D_Pi_S2_S2 = 0; V_D_D_Delta_S2_S2 = -1.432182851223100e-004; V_D_Dstar_Sigma_S2_S2 = -0.178625965118440; V_D_Dstar_Pi_S2_S2 = 0; V_D_Dstar_Delta_S2_S2 = 0; V_D_Dstarstar_Sigma_S2_S2 = -0.207007061958410; V_D_Dstarstar_Pi_S2_S2 = 0; V_D_Dstarstar_Delta_S2_S2 = 0; V_Dstar_S_Sigma_S2_S2 = -5.767154331906801e-004; V_Dstar_P_Sigma_S2_S2 = 0; V_Dstar_P_Pi_S2_S2 = -0.766086211515097; V_Dstar_Pstar_Sigma_S2_S2 = 0.002809876583080; V_Dstar_Pstar_Pi_S2_S2 = -7.886096903263320e-004; V_Dstar_D_Sigma_S2_S2 = -0.178625965118440; V_Dstar_D_Pi_S2_S2 = 0; V_Dstar_D_Delta_S2_S2 = 0; V_Dstar_Dstar_Sigma_S2_S2 = -0.006590962393578; V_Dstar_Dstar_Pi_S2_S2 = 3.574025214640640; V_Dstar_Dstar_Delta_S2_S2 = 0; V_Dstar_Dstarstar_Sigma_S2_S2 = -9.372746945824320e-005; V_Dstar_Dstarstar_Pi_S2_S2 = 6.051911787895060e-005; V_Dstar_Dstarstar_Delta_S2_S2 = 0; V_Dstarstar_S_Sigma_S2_S2 = 1.312432085731260; V_Dstarstar_P_Sigma_S2_S2 = 2.777853110905080e-005; V_Dstarstar_P_Pi_S2_S2 = 0; V_Dstarstar_Pstar_Sigma_S2_S2 = -0.294321563812059; V_Dstarstar_Pstar_Pi_S2_S2 = -0.722785726783021; V_Dstarstar_D_Sigma_S2_S2 = -0.207007061958410; V_Dstarstar_D_Pi_S2_S2 = 0; V_Dstarstar_D_Delta_S2_S2 = 0; V_Dstarstar_Dstar_Sigma_S2_S2 = -9.372746945824320e-005; V_Dstarstar_Dstar_Pi_S2_S2 = 6.051911787895060e-005; V_Dstarstar_Dstar_Delta_S2_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S2 = -0.281239743329575; V_Dstarstar_Dstarstar_Pi_S2_S2 = 0.006466278621747; V_Dstarstar_Dstarstar_Delta_S2_S2 = 0; V_S_S_Sigma_S1_S2 = 0.094332869531998; V_S_P_Sigma_S1_S2 = 0; V_S_Pstar_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_Dstar_Sigma_S1_S2 = 0; V_S_Dstarstar_Sigma_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0.003184048063322; V_P_P_Pi_S1_S2 = 0; V_P_Pstar_Sigma_S1_S2 = 0; V_P_Pstar_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_Dstar_Sigma_S1_S2 = 0; V_P_Dstar_Pi_S1_S2 = 0; V_P_Dstarstar_Sigma_S1_S2 = 0; V_P_Dstarstar_Pi_S1_S2 = 0; V_Pstar_S_Sigma_S1_S2 = 0; V_Pstar_P_Sigma_S1_S2 = 0; V_Pstar_P_Pi_S1_S2 = 0; V_Pstar_Pstar_Sigma_S1_S2 = 0; V_Pstar_Pstar_Pi_S1_S2 = -0.627202444894918; V_Pstar_D_Sigma_S1_S2 = 0; V_Pstar_D_Pi_S1_S2 = 0; V_Pstar_Dstar_Sigma_S1_S2 = 0; V_Pstar_Dstar_Pi_S1_S2 = 0; V_Pstar_Dstarstar_Sigma_S1_S2 = 0; V_Pstar_Dstarstar_Pi_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_Pstar_Sigma_S1_S2 = 0; V_D_Pstar_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = -2.737745553241460; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_Dstar_Sigma_S1_S2 = 0; V_D_Dstar_Pi_S1_S2 = 0; V_D_Dstar_Delta_S1_S2 = 0; V_D_Dstarstar_Sigma_S1_S2 = 0; V_D_Dstarstar_Pi_S1_S2 = 0; V_D_Dstarstar_Delta_S1_S2 = 0; V_Dstar_S_Sigma_S1_S2 = 0; V_Dstar_P_Sigma_S1_S2 = 0; V_Dstar_P_Pi_S1_S2 = 0; V_Dstar_Pstar_Sigma_S1_S2 = 0; V_Dstar_Pstar_Pi_S1_S2 = 0; V_Dstar_D_Sigma_S1_S2 = 0; V_Dstar_D_Pi_S1_S2 = 0; V_Dstar_D_Delta_S1_S2 = 0; V_Dstar_Dstar_Sigma_S1_S2 = 0; V_Dstar_Dstar_Pi_S1_S2 = 0.016189877747460; V_Dstar_Dstar_Delta_S1_S2 = 0; V_Dstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstar_Dstarstar_Pi_S1_S2 = 0; V_Dstar_Dstarstar_Delta_S1_S2 = 0; V_Dstarstar_S_Sigma_S1_S2 = 0; V_Dstarstar_P_Sigma_S1_S2 = 0; V_Dstarstar_P_Pi_S1_S2 = 0; V_Dstarstar_Pstar_Sigma_S1_S2 = 0; V_Dstarstar_Pstar_Pi_S1_S2 = 0; V_Dstarstar_D_Sigma_S1_S2 = 0; V_Dstarstar_D_Pi_S1_S2 = 0; V_Dstarstar_D_Delta_S1_S2 = 0; V_Dstarstar_Dstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstar_Pi_S1_S2 = 0; V_Dstarstar_Dstar_Delta_S1_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstarstar_Pi_S1_S2 = 0; V_Dstarstar_Dstarstar_Delta_S1_S2 = -3.741344726680180; V_S_S_Sigma_S2_S1 = 0.094332869531998; V_S_P_Sigma_S2_S1 = 0; V_S_Pstar_Sigma_S2_S1 = 0; V_S_D_Sigma_S2_S1 = 0; V_S_Dstar_Sigma_S2_S1 = 0; V_S_Dstarstar_Sigma_S2_S1 = 0; V_P_S_Sigma_S2_S1 = 0; V_P_P_Sigma_S2_S1 = 0.003184048063322; V_P_P_Pi_S2_S1 = 0; V_P_Pstar_Sigma_S2_S1 = 0; V_P_Pstar_Pi_S2_S1 = 0; V_P_D_Sigma_S2_S1 = 0; V_P_D_Pi_S2_S1 = 0; V_P_Dstar_Sigma_S2_S1 = 0; V_P_Dstar_Pi_S2_S1 = 0; V_P_Dstarstar_Sigma_S2_S1 = 0; V_P_Dstarstar_Pi_S2_S1 = 0; V_Pstar_S_Sigma_S2_S1 = 0; V_Pstar_P_Sigma_S2_S1 = 0; V_Pstar_P_Pi_S2_S1 = 0; V_Pstar_Pstar_Sigma_S2_S1 = 0; V_Pstar_Pstar_Pi_S2_S1 = -0.627202444894918; V_Pstar_D_Sigma_S2_S1 = 0; V_Pstar_D_Pi_S2_S1 = 0; V_Pstar_Dstar_Sigma_S2_S1 = 0; V_Pstar_Dstar_Pi_S2_S1 = 0; V_Pstar_Dstarstar_Sigma_S2_S1 = 0; V_Pstar_Dstarstar_Pi_S2_S1 = 0; V_D_S_Sigma_S2_S1 = 0; V_D_P_Sigma_S2_S1 = 0; V_D_P_Pi_S2_S1 = 0; V_D_Pstar_Sigma_S2_S1 = 0; V_D_Pstar_Pi_S2_S1 = 0; V_D_D_Sigma_S2_S1 = -2.737745553241460; V_D_D_Pi_S2_S1 = 0; V_D_D_Delta_S2_S1 = 0; V_D_Dstar_Sigma_S2_S1 = 0; V_D_Dstar_Pi_S2_S1 = 0; V_D_Dstar_Delta_S2_S1 = 0; V_D_Dstarstar_Sigma_S2_S1 = 0; V_D_Dstarstar_Pi_S2_S1 = 0; V_D_Dstarstar_Delta_S2_S1 = 0; V_Dstar_S_Sigma_S2_S1 = 0; V_Dstar_P_Sigma_S2_S1 = 0; V_Dstar_P_Pi_S2_S1 = 0; V_Dstar_Pstar_Sigma_S2_S1 = 0; V_Dstar_Pstar_Pi_S2_S1 = 0; V_Dstar_D_Sigma_S2_S1 = 0; V_Dstar_D_Pi_S2_S1 = 0; V_Dstar_D_Delta_S2_S1 = 0; V_Dstar_Dstar_Sigma_S2_S1 = 0; V_Dstar_Dstar_Pi_S2_S1 = 0.016189877747460; V_Dstar_Dstar_Delta_S2_S1 = 0; V_Dstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstar_Dstarstar_Pi_S2_S1 = 0; V_Dstar_Dstarstar_Delta_S2_S1 = 0; V_Dstarstar_S_Sigma_S2_S1 = 0; V_Dstarstar_P_Sigma_S2_S1 = 0; V_Dstarstar_P_Pi_S2_S1 = 0; V_Dstarstar_Pstar_Sigma_S2_S1 = 0; V_Dstarstar_Pstar_Pi_S2_S1 = 0; V_Dstarstar_D_Sigma_S2_S1 = 0; V_Dstarstar_D_Pi_S2_S1 = 0; V_Dstarstar_D_Delta_S2_S1 = 0; V_Dstarstar_Dstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstar_Pi_S2_S1 = 0; V_Dstarstar_Dstar_Delta_S2_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstarstar_Pi_S2_S1 = 0; V_Dstarstar_Dstarstar_Delta_S2_S1 = -3.741344726680180; //Yu He: H-passivate parameters V_S_S_Sigma_H_Mo = 0; V_S_Pstar_Sigma_H_Mo = 0; V_S_P_Sigma_H_Mo = 0; V_S_Dstarstar_Sigma_H_Mo = 0; V_S_Dstar_Sigma_H_Mo = 0; V_S_D_Sigma_H_Mo = 0; V_S_S_Sigma_H_S = 0; V_S_Pstar_Sigma_H_S = 0; V_S_P_Sigma_H_S = 0; V_S_Dstarstar_Sigma_H_S = 0; V_S_Dstar_Sigma_H_S = 0; V_S_D_Sigma_H_S = 0; VBO = 0.0; VBO_ref = "Vurgaftman 2001"; // VBO = 0.0; } group param_YaohuaTan_GGA_conststrain_test{ a_dichalcogenide = 0.318; c_dichalcogenide = 1.2280; u_dichalcogenide = 0.307; exx = (MoS2:Lattice:a_dichalcogenide - a_dichalcogenide)/a_dichalcogenide; eyy = exx; ezz = (MoS2:Lattice:c_dichalcogenide - c_dichalcogenide)/c_dichalcogenide; eps_vol = exx+eyy+ezz;// (2-0.675)*exx; eps = exx - eps_vol/3; VBO = 0; rule[$param$] = MoS2:Bands:TB:MoS2:param_YaohuaTan_GGA:$param1$; rule[E_$param$] = MoS2:Bands:TB:MoS2:param_YaohuaTan_GGA:E_$param1$ -20*eps_vol; E_Dz2_Mo = -0.172539550713803+VBO - 20*eps_vol - 59.67*eps; E_Dxzstar_Mo = 0.727335696631748+VBO - 20*eps_vol - 15.07*eps; E_Dyzstar_Mo = 0.727335696631748+VBO - 20*eps_vol - 15.07*eps; E_Pxstar_S1 = -1.625903520638360+VBO -20*eps_vol + 82.91*eps; E_Pystar_S1 = -1.625903520638360+VBO -20*eps_vol + 82.91*eps; E_Pxstar_S2 = E_Pxstar_S1; E_Pystar_S2 = E_Pxstar_S1; E_Pxstar_S3 = E_Pxstar_S1; E_Pystar_S3 = E_Pxstar_S1; E_Pxstar_S4 = E_Pxstar_S1; E_Pystar_S4 = E_Pxstar_S1; } group param_YaohuaTan_GGA{ VBO = 0.0; rule[V_$param$_H] = 0.0; rule[V_$param$_H_$param$] = 0.0; E_S_Mo = 5.870549260980980+VBO; E_Dz2_Mo = -0.172539550713803+VBO; E_Dxzstar_Mo = 0.727335696631748+VBO; E_Dyzstar_Mo = 0.727335696631748+VBO; E_Dxystarstar_Mo = -0.258489326892160+VBO; E_Dx2~y2starstar_Mo = -0.258489326892160+VBO; E_Pz_Mo = 4.652793103073000+VBO; E_Pxstar_Mo = 24.022637720641399+VBO; E_Pystar_Mo = 24.022637720641399+VBO; E_S_S1 = 7.278194704961780+VBO; E_Pz_S1 = 0.021080319346466+VBO; E_Pxstar_S1 = -1.625903520638360+VBO; E_Pystar_S1 = -1.625903520638360+VBO; E_Dz2_S1 = 310+VBO; E_Dxzstar_S1 = 310+VBO; E_Dyzstar_S1 = 310+VBO; E_Dxystarstar_S1 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S1 = 3.101000000000000e+002+VBO; E_S_S2 = 7.278194704961780+VBO; E_Pz_S2 = 0.021080319346466+VBO; E_Pxstar_S2 = -1.625903520638360+VBO; E_Pystar_S2 = -1.625903520638360+VBO; E_Dz2_S2 = 310+VBO; E_Dxzstar_S2 = 310+VBO; E_Dyzstar_S2 = 310+VBO; E_Dxystarstar_S2 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S2 = 3.101000000000000e+002+VBO; E_S_S3 = 7.278194704961780+VBO; E_Pz_S3 = 0.021080319346466+VBO; E_Pxstar_S3 = -1.625903520638360+VBO; E_Pystar_S3 = -1.625903520638360+VBO; E_Dz2_S3 = 310+VBO; E_Dxzstar_S3 = 310+VBO; E_Dyzstar_S3 = 310+VBO; E_Dxystarstar_S3 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S3 = 3.101000000000000e+002+VBO; E_S_S4 = 7.278194704961780+VBO; E_Pz_S4 = 0.021080319346466+VBO; E_Pxstar_S4 = -1.625903520638360+VBO; E_Pystar_S4 = -1.625903520638360+VBO; E_Dz2_S4 = 310+VBO; E_Dxzstar_S4 = 310+VBO; E_Dyzstar_S4 = 310+VBO; E_Dxystarstar_S4 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S4 = 3.101000000000000e+002+VBO; V_S_S_Sigma_Mo_S1 = -0.037633889757716; V_S_P_Sigma_Mo_S1 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S1 = 0.940081769740547; V_S_D_Sigma_Mo_S1 = 0; V_S_Dstar_Sigma_Mo_S1 = 0; V_S_Dstarstar_Sigma_Mo_S1 = 0; V_P_S_Sigma_Mo_S1 = 2.210533195041950; V_P_P_Sigma_Mo_S1 = -0.973477904832022; V_P_P_Pi_Mo_S1 = 0; V_P_Pstar_Sigma_Mo_S1 = -1.596662304308820; V_P_Pstar_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = 0; V_P_D_Pi_Mo_S1 = 0; V_P_Dstar_Sigma_Mo_S1 = 0; V_P_Dstar_Pi_Mo_S1 = 0; V_P_Dstarstar_Sigma_Mo_S1 = 0; V_P_Dstarstar_Pi_Mo_S1 = 0; V_Pstar_S_Sigma_Mo_S1 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S1 = 3.773915158015550; V_Pstar_P_Pi_Mo_S1 = 0; V_Pstar_Pstar_Sigma_Mo_S1 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S1 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S1 = 0; V_Pstar_D_Pi_Mo_S1 = 0; V_Pstar_Dstar_Sigma_Mo_S1 = 0; V_Pstar_Dstar_Pi_Mo_S1 = 0; V_Pstar_Dstarstar_Sigma_Mo_S1 = 0; V_Pstar_Dstarstar_Pi_Mo_S1 = 0; V_D_S_Sigma_Mo_S1 = -8.463913745263991; V_D_P_Sigma_Mo_S1 = 0; V_D_P_Pi_Mo_S1 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S1 = 0; V_D_Pstar_Pi_Mo_S1 = 1.923069944510130; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0; V_D_D_Delta_Mo_S1 = 0; V_D_Dstar_Sigma_Mo_S1 = 0; V_D_Dstar_Pi_Mo_S1 = 0; V_D_Dstar_Delta_Mo_S1 = 0; V_D_Dstarstar_Sigma_Mo_S1 = 0; V_D_Dstarstar_Pi_Mo_S1 = 0; V_D_Dstarstar_Delta_Mo_S1 = 0; V_Dstar_S_Sigma_Mo_S1 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S1 = 2.247946304576560; V_Dstar_P_Pi_Mo_S1 = 0; V_Dstar_Pstar_Sigma_Mo_S1 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S1 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S1 = 0; V_Dstar_D_Pi_Mo_S1 = 0; V_Dstar_D_Delta_Mo_S1 = 0; V_Dstar_Dstar_Sigma_Mo_S1 = 0; V_Dstar_Dstar_Pi_Mo_S1 = 0; V_Dstar_Dstar_Delta_Mo_S1 = 0; V_Dstar_Dstarstar_Sigma_Mo_S1 = 0; V_Dstar_Dstarstar_Pi_Mo_S1 = 0; V_Dstar_Dstarstar_Delta_Mo_S1 = 0; V_Dstarstar_S_Sigma_Mo_S1 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S1 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S1 = 0; V_Dstarstar_Pstar_Sigma_Mo_S1 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S1 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S1 = 0; V_Dstarstar_D_Pi_Mo_S1 = 0; V_Dstarstar_D_Delta_Mo_S1 = 0; V_Dstarstar_Dstar_Sigma_Mo_S1 = 0; V_Dstarstar_Dstar_Pi_Mo_S1 = 0; V_Dstarstar_Dstar_Delta_Mo_S1 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S1 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0; V_S_S_Sigma_S1_Mo = -0.037633889757716; V_S_P_Sigma_S1_Mo = -2.210533195041950; V_S_Pstar_Sigma_S1_Mo = 3.176190381683670; V_S_D_Sigma_S1_Mo = -8.463913745263991; V_S_Dstar_Sigma_S1_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S1_Mo = 1.098554844356780; V_P_S_Sigma_S1_Mo = -2.210533195041950; V_P_P_Sigma_S1_Mo = -0.973477904832022; V_P_P_Pi_S1_Mo = 0; V_P_Pstar_Sigma_S1_Mo = 3.773915158015550; V_P_Pstar_Pi_S1_Mo = 0; V_P_D_Sigma_S1_Mo = 0; V_P_D_Pi_S1_Mo = 0.463691199012643; V_P_Dstar_Sigma_S1_Mo = -2.247946304576560; V_P_Dstar_Pi_S1_Mo = 0; V_P_Dstarstar_Sigma_S1_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S1_Mo = 0; V_Pstar_S_Sigma_S1_Mo = -0.940081769740547; V_Pstar_P_Sigma_S1_Mo = -1.596662304308820; V_Pstar_P_Pi_S1_Mo = 0; V_Pstar_Pstar_Sigma_S1_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S1_Mo = 1.892444496719240; V_Pstar_D_Sigma_S1_Mo = 0; V_Pstar_D_Pi_S1_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S1_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S1_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S1_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S1_Mo = -0.955024058009055; V_D_S_Sigma_S1_Mo = -8.463913745263991; V_D_P_Sigma_S1_Mo = 0; V_D_P_Pi_S1_Mo = 0; V_D_Pstar_Sigma_S1_Mo = 0; V_D_Pstar_Pi_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0; V_D_D_Delta_S1_Mo = 0; V_D_Dstar_Sigma_S1_Mo = 0; V_D_Dstar_Pi_S1_Mo = 0; V_D_Dstar_Delta_S1_Mo = 0; V_D_Dstarstar_Sigma_S1_Mo = 0; V_D_Dstarstar_Pi_S1_Mo = 0; V_D_Dstarstar_Delta_S1_Mo = 0; V_Dstar_S_Sigma_S1_Mo = 0; V_Dstar_P_Sigma_S1_Mo = 0; V_Dstar_P_Pi_S1_Mo = 0; V_Dstar_Pstar_Sigma_S1_Mo = 0; V_Dstar_Pstar_Pi_S1_Mo = 0; V_Dstar_D_Sigma_S1_Mo = 0; V_Dstar_D_Pi_S1_Mo = 0; V_Dstar_D_Delta_S1_Mo = 0; V_Dstar_Dstar_Sigma_S1_Mo = 0; V_Dstar_Dstar_Pi_S1_Mo = 0; V_Dstar_Dstar_Delta_S1_Mo = 0; V_Dstar_Dstarstar_Sigma_S1_Mo = 0; V_Dstar_Dstarstar_Pi_S1_Mo = 0; V_Dstar_Dstarstar_Delta_S1_Mo = 0; V_Dstarstar_S_Sigma_S1_Mo = 0; V_Dstarstar_P_Sigma_S1_Mo = 0; V_Dstarstar_P_Pi_S1_Mo = 0; V_Dstarstar_Pstar_Sigma_S1_Mo = 0; V_Dstarstar_Pstar_Pi_S1_Mo = 0; V_Dstarstar_D_Sigma_S1_Mo = 0; V_Dstarstar_D_Pi_S1_Mo = 0; V_Dstarstar_D_Delta_S1_Mo = 0; V_Dstarstar_Dstar_Sigma_S1_Mo = 0; V_Dstarstar_Dstar_Pi_S1_Mo = 0; V_Dstarstar_Dstar_Delta_S1_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S1_Mo = 0; V_Dstarstar_Dstarstar_Pi_S1_Mo = 0; V_Dstarstar_Dstarstar_Delta_S1_Mo = 0; V_S_S_Sigma_Mo_S2 = -0.037633889757716; V_S_P_Sigma_Mo_S2 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S2 = 0.940081769740547; V_S_D_Sigma_Mo_S2 = 0; V_S_Dstar_Sigma_Mo_S2 = 0; V_S_Dstarstar_Sigma_Mo_S2 = 0; V_P_S_Sigma_Mo_S2 = 2.210533195041950; V_P_P_Sigma_Mo_S2 = -0.973477904832022; V_P_P_Pi_Mo_S2 = 0; V_P_Pstar_Sigma_Mo_S2 = -1.596662304308820; V_P_Pstar_Pi_Mo_S2 = 0; V_P_D_Sigma_Mo_S2 = 0; V_P_D_Pi_Mo_S2 = 0; V_P_Dstar_Sigma_Mo_S2 = 0; V_P_Dstar_Pi_Mo_S2 = 0; V_P_Dstarstar_Sigma_Mo_S2 = 0; V_P_Dstarstar_Pi_Mo_S2 = 0; V_Pstar_S_Sigma_Mo_S2 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S2 = 3.773915158015550; V_Pstar_P_Pi_Mo_S2 = 0; V_Pstar_Pstar_Sigma_Mo_S2 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S2 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S2 = 0; V_Pstar_D_Pi_Mo_S2 = 0; V_Pstar_Dstar_Sigma_Mo_S2 = 0; V_Pstar_Dstar_Pi_Mo_S2 = 0; V_Pstar_Dstarstar_Sigma_Mo_S2 = 0; V_Pstar_Dstarstar_Pi_Mo_S2 = 0; V_D_S_Sigma_Mo_S2 = -8.463913745263991; V_D_P_Sigma_Mo_S2 = 0; V_D_P_Pi_Mo_S2 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S2 = 0; V_D_Pstar_Pi_Mo_S2 = 1.923069944510130; V_D_D_Sigma_Mo_S2 = 0; V_D_D_Pi_Mo_S2 = 0; V_D_D_Delta_Mo_S2 = 0; V_D_Dstar_Sigma_Mo_S2 = 0; V_D_Dstar_Pi_Mo_S2 = 0; V_D_Dstar_Delta_Mo_S2 = 0; V_D_Dstarstar_Sigma_Mo_S2 = 0; V_D_Dstarstar_Pi_Mo_S2 = 0; V_D_Dstarstar_Delta_Mo_S2 = 0; V_Dstar_S_Sigma_Mo_S2 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S2 = 2.247946304576560; V_Dstar_P_Pi_Mo_S2 = 0; V_Dstar_Pstar_Sigma_Mo_S2 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S2 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S2 = 0; V_Dstar_D_Pi_Mo_S2 = 0; V_Dstar_D_Delta_Mo_S2 = 0; V_Dstar_Dstar_Sigma_Mo_S2 = 0; V_Dstar_Dstar_Pi_Mo_S2 = 0; V_Dstar_Dstar_Delta_Mo_S2 = 0; V_Dstar_Dstarstar_Sigma_Mo_S2 = 0; V_Dstar_Dstarstar_Pi_Mo_S2 = 0; V_Dstar_Dstarstar_Delta_Mo_S2 = 0; V_Dstarstar_S_Sigma_Mo_S2 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S2 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S2 = 0; V_Dstarstar_Pstar_Sigma_Mo_S2 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S2 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S2 = 0; V_Dstarstar_D_Pi_Mo_S2 = 0; V_Dstarstar_D_Delta_Mo_S2 = 0; V_Dstarstar_Dstar_Sigma_Mo_S2 = 0; V_Dstarstar_Dstar_Pi_Mo_S2 = 0; V_Dstarstar_Dstar_Delta_Mo_S2 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S2 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S2 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S2 = 0; V_S_S_Sigma_S2_Mo = -0.037633889757716; V_S_P_Sigma_S2_Mo = -2.210533195041950; V_S_Pstar_Sigma_S2_Mo = 3.176190381683670; V_S_D_Sigma_S2_Mo = -8.463913745263991; V_S_Dstar_Sigma_S2_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S2_Mo = 1.098554844356780; V_P_S_Sigma_S2_Mo = -2.210533195041950; V_P_P_Sigma_S2_Mo = -0.973477904832022; V_P_P_Pi_S2_Mo = 0; V_P_Pstar_Sigma_S2_Mo = 3.773915158015550; V_P_Pstar_Pi_S2_Mo = 0; V_P_D_Sigma_S2_Mo = 0; V_P_D_Pi_S2_Mo = 0.463691199012643; V_P_Dstar_Sigma_S2_Mo = -2.247946304576560; V_P_Dstar_Pi_S2_Mo = 0; V_P_Dstarstar_Sigma_S2_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S2_Mo = 0; V_Pstar_S_Sigma_S2_Mo = -0.940081769740547; V_Pstar_P_Sigma_S2_Mo = -1.596662304308820; V_Pstar_P_Pi_S2_Mo = 0; V_Pstar_Pstar_Sigma_S2_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S2_Mo = 1.892444496719240; V_Pstar_D_Sigma_S2_Mo = 0; V_Pstar_D_Pi_S2_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S2_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S2_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S2_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S2_Mo = -0.955024058009055; V_D_S_Sigma_S2_Mo = -8.463913745263991; V_D_P_Sigma_S2_Mo = 0; V_D_P_Pi_S2_Mo = 0; V_D_Pstar_Sigma_S2_Mo = 0; V_D_Pstar_Pi_S2_Mo = 0; V_D_D_Sigma_S2_Mo = 0; V_D_D_Pi_S2_Mo = 0; V_D_D_Delta_S2_Mo = 0; V_D_Dstar_Sigma_S2_Mo = 0; V_D_Dstar_Pi_S2_Mo = 0; V_D_Dstar_Delta_S2_Mo = 0; V_D_Dstarstar_Sigma_S2_Mo = 0; V_D_Dstarstar_Pi_S2_Mo = 0; V_D_Dstarstar_Delta_S2_Mo = 0; V_Dstar_S_Sigma_S2_Mo = 0; V_Dstar_P_Sigma_S2_Mo = 0; V_Dstar_P_Pi_S2_Mo = 0; V_Dstar_Pstar_Sigma_S2_Mo = 0; V_Dstar_Pstar_Pi_S2_Mo = 0; V_Dstar_D_Sigma_S2_Mo = 0; V_Dstar_D_Pi_S2_Mo = 0; V_Dstar_D_Delta_S2_Mo = 0; V_Dstar_Dstar_Sigma_S2_Mo = 0; V_Dstar_Dstar_Pi_S2_Mo = 0; V_Dstar_Dstar_Delta_S2_Mo = 0; V_Dstar_Dstarstar_Sigma_S2_Mo = 0; V_Dstar_Dstarstar_Pi_S2_Mo = 0; V_Dstar_Dstarstar_Delta_S2_Mo = 0; V_Dstarstar_S_Sigma_S2_Mo = 0; V_Dstarstar_P_Sigma_S2_Mo = 0; V_Dstarstar_P_Pi_S2_Mo = 0; V_Dstarstar_Pstar_Sigma_S2_Mo = 0; V_Dstarstar_Pstar_Pi_S2_Mo = 0; V_Dstarstar_D_Sigma_S2_Mo = 0; V_Dstarstar_D_Pi_S2_Mo = 0; V_Dstarstar_D_Delta_S2_Mo = 0; V_Dstarstar_Dstar_Sigma_S2_Mo = 0; V_Dstarstar_Dstar_Pi_S2_Mo = 0; V_Dstarstar_Dstar_Delta_S2_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S2_Mo = 0; V_Dstarstar_Dstarstar_Pi_S2_Mo = 0; V_Dstarstar_Dstarstar_Delta_S2_Mo = 0; V_S_S_Sigma_Mo_S3 = -0.037633889757716; V_S_P_Sigma_Mo_S3 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S3 = 0.940081769740547; V_S_D_Sigma_Mo_S3 = 0; V_S_Dstar_Sigma_Mo_S3 = 0; V_S_Dstarstar_Sigma_Mo_S3 = 0; V_P_S_Sigma_Mo_S3 = 2.210533195041950; V_P_P_Sigma_Mo_S3 = -0.973477904832022; V_P_P_Pi_Mo_S3 = 0; V_P_Pstar_Sigma_Mo_S3 = -1.596662304308820; V_P_Pstar_Pi_Mo_S3 = 0; V_P_D_Sigma_Mo_S3 = 0; V_P_D_Pi_Mo_S3 = 0; V_P_Dstar_Sigma_Mo_S3 = 0; V_P_Dstar_Pi_Mo_S3 = 0; V_P_Dstarstar_Sigma_Mo_S3 = 0; V_P_Dstarstar_Pi_Mo_S3 = 0; V_Pstar_S_Sigma_Mo_S3 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S3 = 3.773915158015550; V_Pstar_P_Pi_Mo_S3 = 0; V_Pstar_Pstar_Sigma_Mo_S3 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S3 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S3 = 0; V_Pstar_D_Pi_Mo_S3 = 0; V_Pstar_Dstar_Sigma_Mo_S3 = 0; V_Pstar_Dstar_Pi_Mo_S3 = 0; V_Pstar_Dstarstar_Sigma_Mo_S3 = 0; V_Pstar_Dstarstar_Pi_Mo_S3 = 0; V_D_S_Sigma_Mo_S3 = -8.463913745263991; V_D_P_Sigma_Mo_S3 = 0; V_D_P_Pi_Mo_S3 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S3 = 0; V_D_Pstar_Pi_Mo_S3 = 1.923069944510130; V_D_D_Sigma_Mo_S3 = 0; V_D_D_Pi_Mo_S3 = 0; V_D_D_Delta_Mo_S3 = 0; V_D_Dstar_Sigma_Mo_S3 = 0; V_D_Dstar_Pi_Mo_S3 = 0; V_D_Dstar_Delta_Mo_S3 = 0; V_D_Dstarstar_Sigma_Mo_S3 = 0; V_D_Dstarstar_Pi_Mo_S3 = 0; V_D_Dstarstar_Delta_Mo_S3 = 0; V_Dstar_S_Sigma_Mo_S3 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S3 = 2.247946304576560; V_Dstar_P_Pi_Mo_S3 = 0; V_Dstar_Pstar_Sigma_Mo_S3 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S3 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S3 = 0; V_Dstar_D_Pi_Mo_S3 = 0; V_Dstar_D_Delta_Mo_S3 = 0; V_Dstar_Dstar_Sigma_Mo_S3 = 0; V_Dstar_Dstar_Pi_Mo_S3 = 0; V_Dstar_Dstar_Delta_Mo_S3 = 0; V_Dstar_Dstarstar_Sigma_Mo_S3 = 0; V_Dstar_Dstarstar_Pi_Mo_S3 = 0; V_Dstar_Dstarstar_Delta_Mo_S3 = 0; V_Dstarstar_S_Sigma_Mo_S3 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S3 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S3 = 0; V_Dstarstar_Pstar_Sigma_Mo_S3 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S3 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S3 = 0; V_Dstarstar_D_Pi_Mo_S3 = 0; V_Dstarstar_D_Delta_Mo_S3 = 0; V_Dstarstar_Dstar_Sigma_Mo_S3 = 0; V_Dstarstar_Dstar_Pi_Mo_S3 = 0; V_Dstarstar_Dstar_Delta_Mo_S3 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S3 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S3 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S3 = 0; V_S_S_Sigma_S3_Mo = -0.037633889757716; V_S_P_Sigma_S3_Mo = -2.210533195041950; V_S_Pstar_Sigma_S3_Mo = 3.176190381683670; V_S_D_Sigma_S3_Mo = -8.463913745263991; V_S_Dstar_Sigma_S3_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S3_Mo = 1.098554844356780; V_P_S_Sigma_S3_Mo = -2.210533195041950; V_P_P_Sigma_S3_Mo = -0.973477904832022; V_P_P_Pi_S3_Mo = 0; V_P_Pstar_Sigma_S3_Mo = 3.773915158015550; V_P_Pstar_Pi_S3_Mo = 0; V_P_D_Sigma_S3_Mo = 0; V_P_D_Pi_S3_Mo = 0.463691199012643; V_P_Dstar_Sigma_S3_Mo = -2.247946304576560; V_P_Dstar_Pi_S3_Mo = 0; V_P_Dstarstar_Sigma_S3_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S3_Mo = 0; V_Pstar_S_Sigma_S3_Mo = -0.940081769740547; V_Pstar_P_Sigma_S3_Mo = -1.596662304308820; V_Pstar_P_Pi_S3_Mo = 0; V_Pstar_Pstar_Sigma_S3_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S3_Mo = 1.892444496719240; V_Pstar_D_Sigma_S3_Mo = 0; V_Pstar_D_Pi_S3_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S3_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S3_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S3_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S3_Mo = -0.955024058009055; V_D_S_Sigma_S3_Mo = -8.463913745263991; V_D_P_Sigma_S3_Mo = 0; V_D_P_Pi_S3_Mo = 0; V_D_Pstar_Sigma_S3_Mo = 0; V_D_Pstar_Pi_S3_Mo = 0; V_D_D_Sigma_S3_Mo = 0; V_D_D_Pi_S3_Mo = 0; V_D_D_Delta_S3_Mo = 0; V_D_Dstar_Sigma_S3_Mo = 0; V_D_Dstar_Pi_S3_Mo = 0; V_D_Dstar_Delta_S3_Mo = 0; V_D_Dstarstar_Sigma_S3_Mo = 0; V_D_Dstarstar_Pi_S3_Mo = 0; V_D_Dstarstar_Delta_S3_Mo = 0; V_Dstar_S_Sigma_S3_Mo = 0; V_Dstar_P_Sigma_S3_Mo = 0; V_Dstar_P_Pi_S3_Mo = 0; V_Dstar_Pstar_Sigma_S3_Mo = 0; V_Dstar_Pstar_Pi_S3_Mo = 0; V_Dstar_D_Sigma_S3_Mo = 0; V_Dstar_D_Pi_S3_Mo = 0; V_Dstar_D_Delta_S3_Mo = 0; V_Dstar_Dstar_Sigma_S3_Mo = 0; V_Dstar_Dstar_Pi_S3_Mo = 0; V_Dstar_Dstar_Delta_S3_Mo = 0; V_Dstar_Dstarstar_Sigma_S3_Mo = 0; V_Dstar_Dstarstar_Pi_S3_Mo = 0; V_Dstar_Dstarstar_Delta_S3_Mo = 0; V_Dstarstar_S_Sigma_S3_Mo = 0; V_Dstarstar_P_Sigma_S3_Mo = 0; V_Dstarstar_P_Pi_S3_Mo = 0; V_Dstarstar_Pstar_Sigma_S3_Mo = 0; V_Dstarstar_Pstar_Pi_S3_Mo = 0; V_Dstarstar_D_Sigma_S3_Mo = 0; V_Dstarstar_D_Pi_S3_Mo = 0; V_Dstarstar_D_Delta_S3_Mo = 0; V_Dstarstar_Dstar_Sigma_S3_Mo = 0; V_Dstarstar_Dstar_Pi_S3_Mo = 0; V_Dstarstar_Dstar_Delta_S3_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S3_Mo = 0; V_Dstarstar_Dstarstar_Pi_S3_Mo = 0; V_Dstarstar_Dstarstar_Delta_S3_Mo = 0; V_S_S_Sigma_Mo_S4 = -0.037633889757716; V_S_P_Sigma_Mo_S4 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S4 = 0.940081769740547; V_S_D_Sigma_Mo_S4 = 0; V_S_Dstar_Sigma_Mo_S4 = 0; V_S_Dstarstar_Sigma_Mo_S4 = 0; V_P_S_Sigma_Mo_S4 = 2.210533195041950; V_P_P_Sigma_Mo_S4 = -0.973477904832022; V_P_P_Pi_Mo_S4 = 0; V_P_Pstar_Sigma_Mo_S4 = -1.596662304308820; V_P_Pstar_Pi_Mo_S4 = 0; V_P_D_Sigma_Mo_S4 = 0; V_P_D_Pi_Mo_S4 = 0; V_P_Dstar_Sigma_Mo_S4 = 0; V_P_Dstar_Pi_Mo_S4 = 0; V_P_Dstarstar_Sigma_Mo_S4 = 0; V_P_Dstarstar_Pi_Mo_S4 = 0; V_Pstar_S_Sigma_Mo_S4 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S4 = 3.773915158015550; V_Pstar_P_Pi_Mo_S4 = 0; V_Pstar_Pstar_Sigma_Mo_S4 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S4 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S4 = 0; V_Pstar_D_Pi_Mo_S4 = 0; V_Pstar_Dstar_Sigma_Mo_S4 = 0; V_Pstar_Dstar_Pi_Mo_S4 = 0; V_Pstar_Dstarstar_Sigma_Mo_S4 = 0; V_Pstar_Dstarstar_Pi_Mo_S4 = 0; V_D_S_Sigma_Mo_S4 = -8.463913745263991; V_D_P_Sigma_Mo_S4 = 0; V_D_P_Pi_Mo_S4 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S4 = 0; V_D_Pstar_Pi_Mo_S4 = 1.923069944510130; V_D_D_Sigma_Mo_S4 = 0; V_D_D_Pi_Mo_S4 = 0; V_D_D_Delta_Mo_S4 = 0; V_D_Dstar_Sigma_Mo_S4 = 0; V_D_Dstar_Pi_Mo_S4 = 0; V_D_Dstar_Delta_Mo_S4 = 0; V_D_Dstarstar_Sigma_Mo_S4 = 0; V_D_Dstarstar_Pi_Mo_S4 = 0; V_D_Dstarstar_Delta_Mo_S4 = 0; V_Dstar_S_Sigma_Mo_S4 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S4 = 2.247946304576560; V_Dstar_P_Pi_Mo_S4 = 0; V_Dstar_Pstar_Sigma_Mo_S4 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S4 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S4 = 0; V_Dstar_D_Pi_Mo_S4 = 0; V_Dstar_D_Delta_Mo_S4 = 0; V_Dstar_Dstar_Sigma_Mo_S4 = 0; V_Dstar_Dstar_Pi_Mo_S4 = 0; V_Dstar_Dstar_Delta_Mo_S4 = 0; V_Dstar_Dstarstar_Sigma_Mo_S4 = 0; V_Dstar_Dstarstar_Pi_Mo_S4 = 0; V_Dstar_Dstarstar_Delta_Mo_S4 = 0; V_Dstarstar_S_Sigma_Mo_S4 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S4 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S4 = 0; V_Dstarstar_Pstar_Sigma_Mo_S4 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S4 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S4 = 0; V_Dstarstar_D_Pi_Mo_S4 = 0; V_Dstarstar_D_Delta_Mo_S4 = 0; V_Dstarstar_Dstar_Sigma_Mo_S4 = 0; V_Dstarstar_Dstar_Pi_Mo_S4 = 0; V_Dstarstar_Dstar_Delta_Mo_S4 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S4 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S4 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S4 = 0; V_S_S_Sigma_S4_Mo = -0.037633889757716; V_S_P_Sigma_S4_Mo = -2.210533195041950; V_S_Pstar_Sigma_S4_Mo = 3.176190381683670; V_S_D_Sigma_S4_Mo = -8.463913745263991; V_S_Dstar_Sigma_S4_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S4_Mo = 1.098554844356780; V_P_S_Sigma_S4_Mo = -2.210533195041950; V_P_P_Sigma_S4_Mo = -0.973477904832022; V_P_P_Pi_S4_Mo = 0; V_P_Pstar_Sigma_S4_Mo = 3.773915158015550; V_P_Pstar_Pi_S4_Mo = 0; V_P_D_Sigma_S4_Mo = 0; V_P_D_Pi_S4_Mo = 0.463691199012643; V_P_Dstar_Sigma_S4_Mo = -2.247946304576560; V_P_Dstar_Pi_S4_Mo = 0; V_P_Dstarstar_Sigma_S4_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S4_Mo = 0; V_Pstar_S_Sigma_S4_Mo = -0.940081769740547; V_Pstar_P_Sigma_S4_Mo = -1.596662304308820; V_Pstar_P_Pi_S4_Mo = 0; V_Pstar_Pstar_Sigma_S4_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S4_Mo = 1.892444496719240; V_Pstar_D_Sigma_S4_Mo = 0; V_Pstar_D_Pi_S4_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S4_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S4_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S4_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S4_Mo = -0.955024058009055; V_D_S_Sigma_S4_Mo = -8.463913745263991; V_D_P_Sigma_S4_Mo = 0; V_D_P_Pi_S4_Mo = 0; V_D_Pstar_Sigma_S4_Mo = 0; V_D_Pstar_Pi_S4_Mo = 0; V_D_D_Sigma_S4_Mo = 0; V_D_D_Pi_S4_Mo = 0; V_D_D_Delta_S4_Mo = 0; V_D_Dstar_Sigma_S4_Mo = 0; V_D_Dstar_Pi_S4_Mo = 0; V_D_Dstar_Delta_S4_Mo = 0; V_D_Dstarstar_Sigma_S4_Mo = 0; V_D_Dstarstar_Pi_S4_Mo = 0; V_D_Dstarstar_Delta_S4_Mo = 0; V_Dstar_S_Sigma_S4_Mo = 0; V_Dstar_P_Sigma_S4_Mo = 0; V_Dstar_P_Pi_S4_Mo = 0; V_Dstar_Pstar_Sigma_S4_Mo = 0; V_Dstar_Pstar_Pi_S4_Mo = 0; V_Dstar_D_Sigma_S4_Mo = 0; V_Dstar_D_Pi_S4_Mo = 0; V_Dstar_D_Delta_S4_Mo = 0; V_Dstar_Dstar_Sigma_S4_Mo = 0; V_Dstar_Dstar_Pi_S4_Mo = 0; V_Dstar_Dstar_Delta_S4_Mo = 0; V_Dstar_Dstarstar_Sigma_S4_Mo = 0; V_Dstar_Dstarstar_Pi_S4_Mo = 0; V_Dstar_Dstarstar_Delta_S4_Mo = 0; V_Dstarstar_S_Sigma_S4_Mo = 0; V_Dstarstar_P_Sigma_S4_Mo = 0; V_Dstarstar_P_Pi_S4_Mo = 0; V_Dstarstar_Pstar_Sigma_S4_Mo = 0; V_Dstarstar_Pstar_Pi_S4_Mo = 0; V_Dstarstar_D_Sigma_S4_Mo = 0; V_Dstarstar_D_Pi_S4_Mo = 0; V_Dstarstar_D_Delta_S4_Mo = 0; V_Dstarstar_Dstar_Sigma_S4_Mo = 0; V_Dstarstar_Dstar_Pi_S4_Mo = 0; V_Dstarstar_Dstar_Delta_S4_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S4_Mo = 0; V_Dstarstar_Dstarstar_Pi_S4_Mo = 0; V_Dstarstar_Dstarstar_Delta_S4_Mo = 0; V_S_S_Sigma_Mo_Mo = 0.009086243995614; V_S_P_Sigma_Mo_Mo = 0; V_S_Pstar_Sigma_Mo_Mo = 0.002064179095753; V_S_D_Sigma_Mo_Mo = 0.003907214107468; V_S_Dstar_Sigma_Mo_Mo = 0; V_S_Dstarstar_Sigma_Mo_Mo = 0.445320271246401; V_P_S_Sigma_Mo_Mo = 0; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = 1.035331773910130; V_P_Pstar_Sigma_Mo_Mo = 0; V_P_Pstar_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = 0; V_P_D_Pi_Mo_Mo = 0; V_P_Dstar_Sigma_Mo_Mo = 0; V_P_Dstar_Pi_Mo_Mo = -0.504103243365579; V_P_Dstarstar_Sigma_Mo_Mo = 0; V_P_Dstarstar_Pi_Mo_Mo = 0; V_Pstar_S_Sigma_Mo_Mo = -0.002064179095753; V_Pstar_P_Sigma_Mo_Mo = 0; V_Pstar_P_Pi_Mo_Mo = 0; V_Pstar_Pstar_Sigma_Mo_Mo = -0.516899304401357; V_Pstar_Pstar_Pi_Mo_Mo = -5.224998840906090; V_Pstar_D_Sigma_Mo_Mo = -2.290201103200440; V_Pstar_D_Pi_Mo_Mo = 0; V_Pstar_Dstar_Sigma_Mo_Mo = 0; V_Pstar_Dstar_Pi_Mo_Mo = 0; V_Pstar_Dstarstar_Sigma_Mo_Mo = -1.595645282284080; V_Pstar_Dstarstar_Pi_Mo_Mo = 1.372666417460030; V_D_S_Sigma_Mo_Mo = 0.003907214107468; V_D_P_Sigma_Mo_Mo = 0; V_D_P_Pi_Mo_Mo = 0; V_D_Pstar_Sigma_Mo_Mo = 2.290201103200440; V_D_Pstar_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = 0; V_D_D_Pi_Mo_Mo = 0; V_D_D_Delta_Mo_Mo = 0.414234793622925; V_D_Dstar_Sigma_Mo_Mo = 0; V_D_Dstar_Pi_Mo_Mo = 0; V_D_Dstar_Delta_Mo_Mo = 0; V_D_Dstarstar_Sigma_Mo_Mo = -0.830909096518190; V_D_Dstarstar_Pi_Mo_Mo = 0; V_D_Dstarstar_Delta_Mo_Mo = 0; V_Dstar_S_Sigma_Mo_Mo = 0; V_Dstar_P_Sigma_Mo_Mo = 0; V_Dstar_P_Pi_Mo_Mo = 0.504103243365579; V_Dstar_Pstar_Sigma_Mo_Mo = 0; V_Dstar_Pstar_Pi_Mo_Mo = 0; V_Dstar_D_Sigma_Mo_Mo = 0; V_Dstar_D_Pi_Mo_Mo = 0; V_Dstar_D_Delta_Mo_Mo = 0; V_Dstar_Dstar_Sigma_Mo_Mo = 0; V_Dstar_Dstar_Pi_Mo_Mo = -0.057941160179526; V_Dstar_Dstar_Delta_Mo_Mo = -0.175702787951435; V_Dstar_Dstarstar_Sigma_Mo_Mo = 0; V_Dstar_Dstarstar_Pi_Mo_Mo = 0; V_Dstar_Dstarstar_Delta_Mo_Mo = 0; V_Dstarstar_S_Sigma_Mo_Mo = 0.445320271246401; V_Dstarstar_P_Sigma_Mo_Mo = 0; V_Dstarstar_P_Pi_Mo_Mo = 0; V_Dstarstar_Pstar_Sigma_Mo_Mo = 1.595645282284080; V_Dstarstar_Pstar_Pi_Mo_Mo = -1.372666417460030; V_Dstarstar_D_Sigma_Mo_Mo = -0.830909096518190; V_Dstarstar_D_Pi_Mo_Mo = 0; V_Dstarstar_D_Delta_Mo_Mo = 0; V_Dstarstar_Dstar_Sigma_Mo_Mo = 0; V_Dstarstar_Dstar_Pi_Mo_Mo = 0; V_Dstarstar_Dstar_Delta_Mo_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.594287356315621; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.313545560350969; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; V_S_S_Sigma_S1_S1 = -0.031322171704063; V_S_P_Sigma_S1_S1 = 0; V_S_Pstar_Sigma_S1_S1 = 0.034396823271942; V_S_D_Sigma_S1_S1 = 0; V_S_Dstar_Sigma_S1_S1 = 0; V_S_Dstarstar_Sigma_S1_S1 = 0; V_P_S_Sigma_S1_S1 = 0; V_P_P_Sigma_S1_S1 = -0.951802019362664; V_P_P_Pi_S1_S1 = -0.341652897219402; V_P_Pstar_Sigma_S1_S1 = 0; V_P_Pstar_Pi_S1_S1 = 0; V_P_D_Sigma_S1_S1 = 0; V_P_D_Pi_S1_S1 = 0; V_P_Dstar_Sigma_S1_S1 = 0; V_P_Dstar_Pi_S1_S1 = 0; V_P_Dstarstar_Sigma_S1_S1 = 0; V_P_Dstarstar_Pi_S1_S1 = 0; V_Pstar_S_Sigma_S1_S1 = -0.034396823271942; V_Pstar_P_Sigma_S1_S1 = 0; V_Pstar_P_Pi_S1_S1 = 0; V_Pstar_Pstar_Sigma_S1_S1 = 0.597537390625390; V_Pstar_Pstar_Pi_S1_S1 = -0.017261023580759; V_Pstar_D_Sigma_S1_S1 = 0; V_Pstar_D_Pi_S1_S1 = 0; V_Pstar_Dstar_Sigma_S1_S1 = 0; V_Pstar_Dstar_Pi_S1_S1 = 0; V_Pstar_Dstarstar_Sigma_S1_S1 = 0; V_Pstar_Dstarstar_Pi_S1_S1 = 0; V_D_S_Sigma_S1_S1 = 0; V_D_P_Sigma_S1_S1 = 0; V_D_P_Pi_S1_S1 = 0; V_D_Pstar_Sigma_S1_S1 = 0; V_D_Pstar_Pi_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = 0; V_D_Dstar_Sigma_S1_S1 = 0; V_D_Dstar_Pi_S1_S1 = 0; V_D_Dstar_Delta_S1_S1 = 0; V_D_Dstarstar_Sigma_S1_S1 = 0; V_D_Dstarstar_Pi_S1_S1 = 0; V_D_Dstarstar_Delta_S1_S1 = 0; V_Dstar_S_Sigma_S1_S1 = 0; V_Dstar_P_Sigma_S1_S1 = 0; V_Dstar_P_Pi_S1_S1 = 0; V_Dstar_Pstar_Sigma_S1_S1 = 0; V_Dstar_Pstar_Pi_S1_S1 = 0; V_Dstar_D_Sigma_S1_S1 = 0; V_Dstar_D_Pi_S1_S1 = 0; V_Dstar_D_Delta_S1_S1 = 0; V_Dstar_Dstar_Sigma_S1_S1 = 0; V_Dstar_Dstar_Pi_S1_S1 = 0; V_Dstar_Dstar_Delta_S1_S1 = 0; V_Dstar_Dstarstar_Sigma_S1_S1 = 0; V_Dstar_Dstarstar_Pi_S1_S1 = 0; V_Dstar_Dstarstar_Delta_S1_S1 = 0; V_Dstarstar_S_Sigma_S1_S1 = 0; V_Dstarstar_P_Sigma_S1_S1 = 0; V_Dstarstar_P_Pi_S1_S1 = 0; V_Dstarstar_Pstar_Sigma_S1_S1 = 0; V_Dstarstar_Pstar_Pi_S1_S1 = 0; V_Dstarstar_D_Sigma_S1_S1 = 0; V_Dstarstar_D_Pi_S1_S1 = 0; V_Dstarstar_D_Delta_S1_S1 = 0; V_Dstarstar_Dstar_Sigma_S1_S1 = 0; V_Dstarstar_Dstar_Pi_S1_S1 = 0; V_Dstarstar_Dstar_Delta_S1_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S1 = 0; V_Dstarstar_Dstarstar_Pi_S1_S1 = 0; V_Dstarstar_Dstarstar_Delta_S1_S1 = 0; V_S_S_Sigma_S2_S2 = -0.031322171704063; V_S_P_Sigma_S2_S2 = 0; V_S_Pstar_Sigma_S2_S2 = 0.034396823271942; V_S_D_Sigma_S2_S2 = 0; V_S_Dstar_Sigma_S2_S2 = 0; V_S_Dstarstar_Sigma_S2_S2 = 0; V_P_S_Sigma_S2_S2 = 0; V_P_P_Sigma_S2_S2 = -0.951802019362664; V_P_P_Pi_S2_S2 = -0.341652897219402; V_P_Pstar_Sigma_S2_S2 = 0; V_P_Pstar_Pi_S2_S2 = 0; V_P_D_Sigma_S2_S2 = 0; V_P_D_Pi_S2_S2 = 0; V_P_Dstar_Sigma_S2_S2 = 0; V_P_Dstar_Pi_S2_S2 = 0; V_P_Dstarstar_Sigma_S2_S2 = 0; V_P_Dstarstar_Pi_S2_S2 = 0; V_Pstar_S_Sigma_S2_S2 = -0.034396823271942; V_Pstar_P_Sigma_S2_S2 = 0; V_Pstar_P_Pi_S2_S2 = 0; V_Pstar_Pstar_Sigma_S2_S2 = 0.597537390625390; V_Pstar_Pstar_Pi_S2_S2 = -0.017261023580759; V_Pstar_D_Sigma_S2_S2 = 0; V_Pstar_D_Pi_S2_S2 = 0; V_Pstar_Dstar_Sigma_S2_S2 = 0; V_Pstar_Dstar_Pi_S2_S2 = 0; V_Pstar_Dstarstar_Sigma_S2_S2 = 0; V_Pstar_Dstarstar_Pi_S2_S2 = 0; V_D_S_Sigma_S2_S2 = 0; V_D_P_Sigma_S2_S2 = 0; V_D_P_Pi_S2_S2 = 0; V_D_Pstar_Sigma_S2_S2 = 0; V_D_Pstar_Pi_S2_S2 = 0; V_D_D_Sigma_S2_S2 = 0; V_D_D_Pi_S2_S2 = 0; V_D_D_Delta_S2_S2 = 0; V_D_Dstar_Sigma_S2_S2 = 0; V_D_Dstar_Pi_S2_S2 = 0; V_D_Dstar_Delta_S2_S2 = 0; V_D_Dstarstar_Sigma_S2_S2 = 0; V_D_Dstarstar_Pi_S2_S2 = 0; V_D_Dstarstar_Delta_S2_S2 = 0; V_Dstar_S_Sigma_S2_S2 = 0; V_Dstar_P_Sigma_S2_S2 = 0; V_Dstar_P_Pi_S2_S2 = 0; V_Dstar_Pstar_Sigma_S2_S2 = 0; V_Dstar_Pstar_Pi_S2_S2 = 0; V_Dstar_D_Sigma_S2_S2 = 0; V_Dstar_D_Pi_S2_S2 = 0; V_Dstar_D_Delta_S2_S2 = 0; V_Dstar_Dstar_Sigma_S2_S2 = 0; V_Dstar_Dstar_Pi_S2_S2 = 0; V_Dstar_Dstar_Delta_S2_S2 = 0; V_Dstar_Dstarstar_Sigma_S2_S2 = 0; V_Dstar_Dstarstar_Pi_S2_S2 = 0; V_Dstar_Dstarstar_Delta_S2_S2 = 0; V_Dstarstar_S_Sigma_S2_S2 = 0; V_Dstarstar_P_Sigma_S2_S2 = 0; V_Dstarstar_P_Pi_S2_S2 = 0; V_Dstarstar_Pstar_Sigma_S2_S2 = 0; V_Dstarstar_Pstar_Pi_S2_S2 = 0; V_Dstarstar_D_Sigma_S2_S2 = 0; V_Dstarstar_D_Pi_S2_S2 = 0; V_Dstarstar_D_Delta_S2_S2 = 0; V_Dstarstar_Dstar_Sigma_S2_S2 = 0; V_Dstarstar_Dstar_Pi_S2_S2 = 0; V_Dstarstar_Dstar_Delta_S2_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S2 = 0; V_Dstarstar_Dstarstar_Pi_S2_S2 = 0; V_Dstarstar_Dstarstar_Delta_S2_S2 = 0; V_S_S_Sigma_S3_S3 = -0.031322171704063; V_S_P_Sigma_S3_S3 = 0; V_S_Pstar_Sigma_S3_S3 = 0.034396823271942; V_S_D_Sigma_S3_S3 = 0; V_S_Dstar_Sigma_S3_S3 = 0; V_S_Dstarstar_Sigma_S3_S3 = 0; V_P_S_Sigma_S3_S3 = 0; V_P_P_Sigma_S3_S3 = -0.951802019362664; V_P_P_Pi_S3_S3 = -0.341652897219402; V_P_Pstar_Sigma_S3_S3 = 0; V_P_Pstar_Pi_S3_S3 = 0; V_P_D_Sigma_S3_S3 = 0; V_P_D_Pi_S3_S3 = 0; V_P_Dstar_Sigma_S3_S3 = 0; V_P_Dstar_Pi_S3_S3 = 0; V_P_Dstarstar_Sigma_S3_S3 = 0; V_P_Dstarstar_Pi_S3_S3 = 0; V_Pstar_S_Sigma_S3_S3 = -0.034396823271942; V_Pstar_P_Sigma_S3_S3 = 0; V_Pstar_P_Pi_S3_S3 = 0; V_Pstar_Pstar_Sigma_S3_S3 = 0.597537390625390; V_Pstar_Pstar_Pi_S3_S3 = -0.017261023580759; V_Pstar_D_Sigma_S3_S3 = 0; V_Pstar_D_Pi_S3_S3 = 0; V_Pstar_Dstar_Sigma_S3_S3 = 0; V_Pstar_Dstar_Pi_S3_S3 = 0; V_Pstar_Dstarstar_Sigma_S3_S3 = 0; V_Pstar_Dstarstar_Pi_S3_S3 = 0; V_D_S_Sigma_S3_S3 = 0; V_D_P_Sigma_S3_S3 = 0; V_D_P_Pi_S3_S3 = 0; V_D_Pstar_Sigma_S3_S3 = 0; V_D_Pstar_Pi_S3_S3 = 0; V_D_D_Sigma_S3_S3 = 0; V_D_D_Pi_S3_S3 = 0; V_D_D_Delta_S3_S3 = 0; V_D_Dstar_Sigma_S3_S3 = 0; V_D_Dstar_Pi_S3_S3 = 0; V_D_Dstar_Delta_S3_S3 = 0; V_D_Dstarstar_Sigma_S3_S3 = 0; V_D_Dstarstar_Pi_S3_S3 = 0; V_D_Dstarstar_Delta_S3_S3 = 0; V_Dstar_S_Sigma_S3_S3 = 0; V_Dstar_P_Sigma_S3_S3 = 0; V_Dstar_P_Pi_S3_S3 = 0; V_Dstar_Pstar_Sigma_S3_S3 = 0; V_Dstar_Pstar_Pi_S3_S3 = 0; V_Dstar_D_Sigma_S3_S3 = 0; V_Dstar_D_Pi_S3_S3 = 0; V_Dstar_D_Delta_S3_S3 = 0; V_Dstar_Dstar_Sigma_S3_S3 = 0; V_Dstar_Dstar_Pi_S3_S3 = 0; V_Dstar_Dstar_Delta_S3_S3 = 0; V_Dstar_Dstarstar_Sigma_S3_S3 = 0; V_Dstar_Dstarstar_Pi_S3_S3 = 0; V_Dstar_Dstarstar_Delta_S3_S3 = 0; V_Dstarstar_S_Sigma_S3_S3 = 0; V_Dstarstar_P_Sigma_S3_S3 = 0; V_Dstarstar_P_Pi_S3_S3 = 0; V_Dstarstar_Pstar_Sigma_S3_S3 = 0; V_Dstarstar_Pstar_Pi_S3_S3 = 0; V_Dstarstar_D_Sigma_S3_S3 = 0; V_Dstarstar_D_Pi_S3_S3 = 0; V_Dstarstar_D_Delta_S3_S3 = 0; V_Dstarstar_Dstar_Sigma_S3_S3 = 0; V_Dstarstar_Dstar_Pi_S3_S3 = 0; V_Dstarstar_Dstar_Delta_S3_S3 = 0; V_Dstarstar_Dstarstar_Sigma_S3_S3 = 0; V_Dstarstar_Dstarstar_Pi_S3_S3 = 0; V_Dstarstar_Dstarstar_Delta_S3_S3 = 0; V_S_S_Sigma_S4_S4 = -0.031322171704063; V_S_P_Sigma_S4_S4 = 0; V_S_Pstar_Sigma_S4_S4 = 0.034396823271942; V_S_D_Sigma_S4_S4 = 0; V_S_Dstar_Sigma_S4_S4 = 0; V_S_Dstarstar_Sigma_S4_S4 = 0; V_P_S_Sigma_S4_S4 = 0; V_P_P_Sigma_S4_S4 = -0.951802019362664; V_P_P_Pi_S4_S4 = -0.341652897219402; V_P_Pstar_Sigma_S4_S4 = 0; V_P_Pstar_Pi_S4_S4 = 0; V_P_D_Sigma_S4_S4 = 0; V_P_D_Pi_S4_S4 = 0; V_P_Dstar_Sigma_S4_S4 = 0; V_P_Dstar_Pi_S4_S4 = 0; V_P_Dstarstar_Sigma_S4_S4 = 0; V_P_Dstarstar_Pi_S4_S4 = 0; V_Pstar_S_Sigma_S4_S4 = -0.034396823271942; V_Pstar_P_Sigma_S4_S4 = 0; V_Pstar_P_Pi_S4_S4 = 0; V_Pstar_Pstar_Sigma_S4_S4 = 0.597537390625390; V_Pstar_Pstar_Pi_S4_S4 = -0.017261023580759; V_Pstar_D_Sigma_S4_S4 = 0; V_Pstar_D_Pi_S4_S4 = 0; V_Pstar_Dstar_Sigma_S4_S4 = 0; V_Pstar_Dstar_Pi_S4_S4 = 0; V_Pstar_Dstarstar_Sigma_S4_S4 = 0; V_Pstar_Dstarstar_Pi_S4_S4 = 0; V_D_S_Sigma_S4_S4 = 0; V_D_P_Sigma_S4_S4 = 0; V_D_P_Pi_S4_S4 = 0; V_D_Pstar_Sigma_S4_S4 = 0; V_D_Pstar_Pi_S4_S4 = 0; V_D_D_Sigma_S4_S4 = 0; V_D_D_Pi_S4_S4 = 0; V_D_D_Delta_S4_S4 = 0; V_D_Dstar_Sigma_S4_S4 = 0; V_D_Dstar_Pi_S4_S4 = 0; V_D_Dstar_Delta_S4_S4 = 0; V_D_Dstarstar_Sigma_S4_S4 = 0; V_D_Dstarstar_Pi_S4_S4 = 0; V_D_Dstarstar_Delta_S4_S4 = 0; V_Dstar_S_Sigma_S4_S4 = 0; V_Dstar_P_Sigma_S4_S4 = 0; V_Dstar_P_Pi_S4_S4 = 0; V_Dstar_Pstar_Sigma_S4_S4 = 0; V_Dstar_Pstar_Pi_S4_S4 = 0; V_Dstar_D_Sigma_S4_S4 = 0; V_Dstar_D_Pi_S4_S4 = 0; V_Dstar_D_Delta_S4_S4 = 0; V_Dstar_Dstar_Sigma_S4_S4 = 0; V_Dstar_Dstar_Pi_S4_S4 = 0; V_Dstar_Dstar_Delta_S4_S4 = 0; V_Dstar_Dstarstar_Sigma_S4_S4 = 0; V_Dstar_Dstarstar_Pi_S4_S4 = 0; V_Dstar_Dstarstar_Delta_S4_S4 = 0; V_Dstarstar_S_Sigma_S4_S4 = 0; V_Dstarstar_P_Sigma_S4_S4 = 0; V_Dstarstar_P_Pi_S4_S4 = 0; V_Dstarstar_Pstar_Sigma_S4_S4 = 0; V_Dstarstar_Pstar_Pi_S4_S4 = 0; V_Dstarstar_D_Sigma_S4_S4 = 0; V_Dstarstar_D_Pi_S4_S4 = 0; V_Dstarstar_D_Delta_S4_S4 = 0; V_Dstarstar_Dstar_Sigma_S4_S4 = 0; V_Dstarstar_Dstar_Pi_S4_S4 = 0; V_Dstarstar_Dstar_Delta_S4_S4 = 0; V_Dstarstar_Dstarstar_Sigma_S4_S4 = 0; V_Dstarstar_Dstarstar_Pi_S4_S4 = 0; V_Dstarstar_Dstarstar_Delta_S4_S4 = 0; V_S_S_Sigma_S1_S2 = -4.506232539668500e-006; V_S_P_Sigma_S1_S2 = 0; V_S_Pstar_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_Dstar_Sigma_S1_S2 = 0; V_S_Dstarstar_Sigma_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 1.013554986139970e-005; V_P_P_Pi_S1_S2 = 0; V_P_Pstar_Sigma_S1_S2 = 0; V_P_Pstar_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_Dstar_Sigma_S1_S2 = 0; V_P_Dstar_Pi_S1_S2 = 0; V_P_Dstarstar_Sigma_S1_S2 = 0; V_P_Dstarstar_Pi_S1_S2 = 0; V_Pstar_S_Sigma_S1_S2 = 0; V_Pstar_P_Sigma_S1_S2 = 0; V_Pstar_P_Pi_S1_S2 = 0; V_Pstar_Pstar_Sigma_S1_S2 = 0; V_Pstar_Pstar_Pi_S1_S2 = 9.197247412727350e-006; V_Pstar_D_Sigma_S1_S2 = 0; V_Pstar_D_Pi_S1_S2 = 0; V_Pstar_Dstar_Sigma_S1_S2 = 0; V_Pstar_Dstar_Pi_S1_S2 = 0; V_Pstar_Dstarstar_Sigma_S1_S2 = 0; V_Pstar_Dstarstar_Pi_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_Pstar_Sigma_S1_S2 = 0; V_D_Pstar_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_Dstar_Sigma_S1_S2 = 0; V_D_Dstar_Pi_S1_S2 = 0; V_D_Dstar_Delta_S1_S2 = 0; V_D_Dstarstar_Sigma_S1_S2 = 0; V_D_Dstarstar_Pi_S1_S2 = 0; V_D_Dstarstar_Delta_S1_S2 = 0; V_Dstar_S_Sigma_S1_S2 = 0; V_Dstar_P_Sigma_S1_S2 = 0; V_Dstar_P_Pi_S1_S2 = 0; V_Dstar_Pstar_Sigma_S1_S2 = 0; V_Dstar_Pstar_Pi_S1_S2 = 0; V_Dstar_D_Sigma_S1_S2 = 0; V_Dstar_D_Pi_S1_S2 = 0; V_Dstar_D_Delta_S1_S2 = 0; V_Dstar_Dstar_Sigma_S1_S2 = 0; V_Dstar_Dstar_Pi_S1_S2 = 0; V_Dstar_Dstar_Delta_S1_S2 = 0; V_Dstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstar_Dstarstar_Pi_S1_S2 = 0; V_Dstar_Dstarstar_Delta_S1_S2 = 0; V_Dstarstar_S_Sigma_S1_S2 = 0; V_Dstarstar_P_Sigma_S1_S2 = 0; V_Dstarstar_P_Pi_S1_S2 = 0; V_Dstarstar_Pstar_Sigma_S1_S2 = 0; V_Dstarstar_Pstar_Pi_S1_S2 = 0; V_Dstarstar_D_Sigma_S1_S2 = 0; V_Dstarstar_D_Pi_S1_S2 = 0; V_Dstarstar_D_Delta_S1_S2 = 0; V_Dstarstar_Dstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstar_Pi_S1_S2 = 0; V_Dstarstar_Dstar_Delta_S1_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstarstar_Pi_S1_S2 = 0; V_Dstarstar_Dstarstar_Delta_S1_S2 = 0; V_S_S_Sigma_S2_S1 = -4.506232539668500e-006; V_S_P_Sigma_S2_S1 = 0; V_S_Pstar_Sigma_S2_S1 = 0; V_S_D_Sigma_S2_S1 = 0; V_S_Dstar_Sigma_S2_S1 = 0; V_S_Dstarstar_Sigma_S2_S1 = 0; V_P_S_Sigma_S2_S1 = 0; V_P_P_Sigma_S2_S1 = 1.013554986139970e-005; V_P_P_Pi_S2_S1 = 0; V_P_Pstar_Sigma_S2_S1 = 0; V_P_Pstar_Pi_S2_S1 = 0; V_P_D_Sigma_S2_S1 = 0; V_P_D_Pi_S2_S1 = 0; V_P_Dstar_Sigma_S2_S1 = 0; V_P_Dstar_Pi_S2_S1 = 0; V_P_Dstarstar_Sigma_S2_S1 = 0; V_P_Dstarstar_Pi_S2_S1 = 0; V_Pstar_S_Sigma_S2_S1 = 0; V_Pstar_P_Sigma_S2_S1 = 0; V_Pstar_P_Pi_S2_S1 = 0; V_Pstar_Pstar_Sigma_S2_S1 = 0; V_Pstar_Pstar_Pi_S2_S1 = 9.197247412727350e-006; V_Pstar_D_Sigma_S2_S1 = 0; V_Pstar_D_Pi_S2_S1 = 0; V_Pstar_Dstar_Sigma_S2_S1 = 0; V_Pstar_Dstar_Pi_S2_S1 = 0; V_Pstar_Dstarstar_Sigma_S2_S1 = 0; V_Pstar_Dstarstar_Pi_S2_S1 = 0; V_D_S_Sigma_S2_S1 = 0; V_D_P_Sigma_S2_S1 = 0; V_D_P_Pi_S2_S1 = 0; V_D_Pstar_Sigma_S2_S1 = 0; V_D_Pstar_Pi_S2_S1 = 0; V_D_D_Sigma_S2_S1 = 0; V_D_D_Pi_S2_S1 = 0; V_D_D_Delta_S2_S1 = 0; V_D_Dstar_Sigma_S2_S1 = 0; V_D_Dstar_Pi_S2_S1 = 0; V_D_Dstar_Delta_S2_S1 = 0; V_D_Dstarstar_Sigma_S2_S1 = 0; V_D_Dstarstar_Pi_S2_S1 = 0; V_D_Dstarstar_Delta_S2_S1 = 0; V_Dstar_S_Sigma_S2_S1 = 0; V_Dstar_P_Sigma_S2_S1 = 0; V_Dstar_P_Pi_S2_S1 = 0; V_Dstar_Pstar_Sigma_S2_S1 = 0; V_Dstar_Pstar_Pi_S2_S1 = 0; V_Dstar_D_Sigma_S2_S1 = 0; V_Dstar_D_Pi_S2_S1 = 0; V_Dstar_D_Delta_S2_S1 = 0; V_Dstar_Dstar_Sigma_S2_S1 = 0; V_Dstar_Dstar_Pi_S2_S1 = 0; V_Dstar_Dstar_Delta_S2_S1 = 0; V_Dstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstar_Dstarstar_Pi_S2_S1 = 0; V_Dstar_Dstarstar_Delta_S2_S1 = 0; V_Dstarstar_S_Sigma_S2_S1 = 0; V_Dstarstar_P_Sigma_S2_S1 = 0; V_Dstarstar_P_Pi_S2_S1 = 0; V_Dstarstar_Pstar_Sigma_S2_S1 = 0; V_Dstarstar_Pstar_Pi_S2_S1 = 0; V_Dstarstar_D_Sigma_S2_S1 = 0; V_Dstarstar_D_Pi_S2_S1 = 0; V_Dstarstar_D_Delta_S2_S1 = 0; V_Dstarstar_Dstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstar_Pi_S2_S1 = 0; V_Dstarstar_Dstar_Delta_S2_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstarstar_Pi_S2_S1 = 0; V_Dstarstar_Dstarstar_Delta_S2_S1 = 0; V_S_S_Sigma_S3_S4 = -4.506232539668500e-006; V_S_P_Sigma_S3_S4 = 0; V_S_Pstar_Sigma_S3_S4 = 0; V_S_D_Sigma_S3_S4 = 0; V_S_Dstar_Sigma_S3_S4 = 0; V_S_Dstarstar_Sigma_S3_S4 = 0; V_P_S_Sigma_S3_S4 = 0; V_P_P_Sigma_S3_S4 = 1.013554986139970e-005; V_P_P_Pi_S3_S4 = 0; V_P_Pstar_Sigma_S3_S4 = 0; V_P_Pstar_Pi_S3_S4 = 0; V_P_D_Sigma_S3_S4 = 0; V_P_D_Pi_S3_S4 = 0; V_P_Dstar_Sigma_S3_S4 = 0; V_P_Dstar_Pi_S3_S4 = 0; V_P_Dstarstar_Sigma_S3_S4 = 0; V_P_Dstarstar_Pi_S3_S4 = 0; V_Pstar_S_Sigma_S3_S4 = 0; V_Pstar_P_Sigma_S3_S4 = 0; V_Pstar_P_Pi_S3_S4 = 0; V_Pstar_Pstar_Sigma_S3_S4 = 0; V_Pstar_Pstar_Pi_S3_S4 = 9.197247412727350e-006; V_Pstar_D_Sigma_S3_S4 = 0; V_Pstar_D_Pi_S3_S4 = 0; V_Pstar_Dstar_Sigma_S3_S4 = 0; V_Pstar_Dstar_Pi_S3_S4 = 0; V_Pstar_Dstarstar_Sigma_S3_S4 = 0; V_Pstar_Dstarstar_Pi_S3_S4 = 0; V_D_S_Sigma_S3_S4 = 0; V_D_P_Sigma_S3_S4 = 0; V_D_P_Pi_S3_S4 = 0; V_D_Pstar_Sigma_S3_S4 = 0; V_D_Pstar_Pi_S3_S4 = 0; V_D_D_Sigma_S3_S4 = 0; V_D_D_Pi_S3_S4 = 0; V_D_D_Delta_S3_S4 = 0; V_D_Dstar_Sigma_S3_S4 = 0; V_D_Dstar_Pi_S3_S4 = 0; V_D_Dstar_Delta_S3_S4 = 0; V_D_Dstarstar_Sigma_S3_S4 = 0; V_D_Dstarstar_Pi_S3_S4 = 0; V_D_Dstarstar_Delta_S3_S4 = 0; V_Dstar_S_Sigma_S3_S4 = 0; V_Dstar_P_Sigma_S3_S4 = 0; V_Dstar_P_Pi_S3_S4 = 0; V_Dstar_Pstar_Sigma_S3_S4 = 0; V_Dstar_Pstar_Pi_S3_S4 = 0; V_Dstar_D_Sigma_S3_S4 = 0; V_Dstar_D_Pi_S3_S4 = 0; V_Dstar_D_Delta_S3_S4 = 0; V_Dstar_Dstar_Sigma_S3_S4 = 0; V_Dstar_Dstar_Pi_S3_S4 = 0; V_Dstar_Dstar_Delta_S3_S4 = 0; V_Dstar_Dstarstar_Sigma_S3_S4 = 0; V_Dstar_Dstarstar_Pi_S3_S4 = 0; V_Dstar_Dstarstar_Delta_S3_S4 = 0; V_Dstarstar_S_Sigma_S3_S4 = 0; V_Dstarstar_P_Sigma_S3_S4 = 0; V_Dstarstar_P_Pi_S3_S4 = 0; V_Dstarstar_Pstar_Sigma_S3_S4 = 0; V_Dstarstar_Pstar_Pi_S3_S4 = 0; V_Dstarstar_D_Sigma_S3_S4 = 0; V_Dstarstar_D_Pi_S3_S4 = 0; V_Dstarstar_D_Delta_S3_S4 = 0; V_Dstarstar_Dstar_Sigma_S3_S4 = 0; V_Dstarstar_Dstar_Pi_S3_S4 = 0; V_Dstarstar_Dstar_Delta_S3_S4 = 0; V_Dstarstar_Dstarstar_Sigma_S3_S4 = 0; V_Dstarstar_Dstarstar_Pi_S3_S4 = 0; V_Dstarstar_Dstarstar_Delta_S3_S4 = 0; V_S_S_Sigma_S4_S3 = -4.506232539668500e-006; V_S_P_Sigma_S4_S3 = 0; V_S_Pstar_Sigma_S4_S3 = 0; V_S_D_Sigma_S4_S3 = 0; V_S_Dstar_Sigma_S4_S3 = 0; V_S_Dstarstar_Sigma_S4_S3 = 0; V_P_S_Sigma_S4_S3 = 0; V_P_P_Sigma_S4_S3 = 1.013554986139970e-005; V_P_P_Pi_S4_S3 = 0; V_P_Pstar_Sigma_S4_S3 = 0; V_P_Pstar_Pi_S4_S3 = 0; V_P_D_Sigma_S4_S3 = 0; V_P_D_Pi_S4_S3 = 0; V_P_Dstar_Sigma_S4_S3 = 0; V_P_Dstar_Pi_S4_S3 = 0; V_P_Dstarstar_Sigma_S4_S3 = 0; V_P_Dstarstar_Pi_S4_S3 = 0; V_Pstar_S_Sigma_S4_S3 = 0; V_Pstar_P_Sigma_S4_S3 = 0; V_Pstar_P_Pi_S4_S3 = 0; V_Pstar_Pstar_Sigma_S4_S3 = 0; V_Pstar_Pstar_Pi_S4_S3 = 9.197247412727350e-006; V_Pstar_D_Sigma_S4_S3 = 0; V_Pstar_D_Pi_S4_S3 = 0; V_Pstar_Dstar_Sigma_S4_S3 = 0; V_Pstar_Dstar_Pi_S4_S3 = 0; V_Pstar_Dstarstar_Sigma_S4_S3 = 0; V_Pstar_Dstarstar_Pi_S4_S3 = 0; V_D_S_Sigma_S4_S3 = 0; V_D_P_Sigma_S4_S3 = 0; V_D_P_Pi_S4_S3 = 0; V_D_Pstar_Sigma_S4_S3 = 0; V_D_Pstar_Pi_S4_S3 = 0; V_D_D_Sigma_S4_S3 = 0; V_D_D_Pi_S4_S3 = 0; V_D_D_Delta_S4_S3 = 0; V_D_Dstar_Sigma_S4_S3 = 0; V_D_Dstar_Pi_S4_S3 = 0; V_D_Dstar_Delta_S4_S3 = 0; V_D_Dstarstar_Sigma_S4_S3 = 0; V_D_Dstarstar_Pi_S4_S3 = 0; V_D_Dstarstar_Delta_S4_S3 = 0; V_Dstar_S_Sigma_S4_S3 = 0; V_Dstar_P_Sigma_S4_S3 = 0; V_Dstar_P_Pi_S4_S3 = 0; V_Dstar_Pstar_Sigma_S4_S3 = 0; V_Dstar_Pstar_Pi_S4_S3 = 0; V_Dstar_D_Sigma_S4_S3 = 0; V_Dstar_D_Pi_S4_S3 = 0; V_Dstar_D_Delta_S4_S3 = 0; V_Dstar_Dstar_Sigma_S4_S3 = 0; V_Dstar_Dstar_Pi_S4_S3 = 0; V_Dstar_Dstar_Delta_S4_S3 = 0; V_Dstar_Dstarstar_Sigma_S4_S3 = 0; V_Dstar_Dstarstar_Pi_S4_S3 = 0; V_Dstar_Dstarstar_Delta_S4_S3 = 0; V_Dstarstar_S_Sigma_S4_S3 = 0; V_Dstarstar_P_Sigma_S4_S3 = 0; V_Dstarstar_P_Pi_S4_S3 = 0; V_Dstarstar_Pstar_Sigma_S4_S3 = 0; V_Dstarstar_Pstar_Pi_S4_S3 = 0; V_Dstarstar_D_Sigma_S4_S3 = 0; V_Dstarstar_D_Pi_S4_S3 = 0; V_Dstarstar_D_Delta_S4_S3 = 0; V_Dstarstar_Dstar_Sigma_S4_S3 = 0; V_Dstarstar_Dstar_Pi_S4_S3 = 0; V_Dstarstar_Dstar_Delta_S4_S3 = 0; V_Dstarstar_Dstarstar_Sigma_S4_S3 = 0; V_Dstarstar_Dstarstar_Pi_S4_S3 = 0; V_Dstarstar_Dstarstar_Delta_S4_S3 = 0; V_S_S_Sigma_S2_S3 = -0.756730029111453; V_S_P_Sigma_S2_S3 = 0.012360341528186; V_S_Pstar_Sigma_S2_S3 = -8.602578222178521e-005; V_S_D_Sigma_S2_S3 = 0; V_S_Dstar_Sigma_S2_S3 = 0; V_S_Dstarstar_Sigma_S2_S3 = 0; V_P_S_Sigma_S2_S3 = -0.012360341528186; V_P_P_Sigma_S2_S3 = 0.337677097645495; V_P_P_Pi_S2_S3 = 0; V_P_Pstar_Sigma_S2_S3 = 0.001424429141056; V_P_Pstar_Pi_S2_S3 = 0; V_P_D_Sigma_S2_S3 = 0; V_P_D_Pi_S2_S3 = 0; V_P_Dstar_Sigma_S2_S3 = 0; V_P_Dstar_Pi_S2_S3 = 0; V_P_Dstarstar_Sigma_S2_S3 = 0; V_P_Dstarstar_Pi_S2_S3 = 0; V_Pstar_S_Sigma_S2_S3 = 8.602578222178521e-005; V_Pstar_P_Sigma_S2_S3 = 0.001424429141056; V_Pstar_P_Pi_S2_S3 = 0; V_Pstar_Pstar_Sigma_S2_S3 = 0.075078487851269; V_Pstar_Pstar_Pi_S2_S3 = -0.122474591162045; V_Pstar_D_Sigma_S2_S3 = 0; V_Pstar_D_Pi_S2_S3 = 0; V_Pstar_Dstar_Sigma_S2_S3 = 0; V_Pstar_Dstar_Pi_S2_S3 = 0; V_Pstar_Dstarstar_Sigma_S2_S3 = 0; V_Pstar_Dstarstar_Pi_S2_S3 = 0; V_D_S_Sigma_S2_S3 = 0; V_D_P_Sigma_S2_S3 = 0; V_D_P_Pi_S2_S3 = 0; V_D_Pstar_Sigma_S2_S3 = 0; V_D_Pstar_Pi_S2_S3 = 0; V_D_D_Sigma_S2_S3 = 0; V_D_D_Pi_S2_S3 = 0; V_D_D_Delta_S2_S3 = 0; V_D_Dstar_Sigma_S2_S3 = 0; V_D_Dstar_Pi_S2_S3 = 0; V_D_Dstar_Delta_S2_S3 = 0; V_D_Dstarstar_Sigma_S2_S3 = 0; V_D_Dstarstar_Pi_S2_S3 = 0; V_D_Dstarstar_Delta_S2_S3 = 0; V_Dstar_S_Sigma_S2_S3 = 0; V_Dstar_P_Sigma_S2_S3 = 0; V_Dstar_P_Pi_S2_S3 = 0; V_Dstar_Pstar_Sigma_S2_S3 = 0; V_Dstar_Pstar_Pi_S2_S3 = 0; V_Dstar_D_Sigma_S2_S3 = 0; V_Dstar_D_Pi_S2_S3 = 0; V_Dstar_D_Delta_S2_S3 = 0; V_Dstar_Dstar_Sigma_S2_S3 = 0; V_Dstar_Dstar_Pi_S2_S3 = 0; V_Dstar_Dstar_Delta_S2_S3 = 0; V_Dstar_Dstarstar_Sigma_S2_S3 = 0; V_Dstar_Dstarstar_Pi_S2_S3 = 0; V_Dstar_Dstarstar_Delta_S2_S3 = 0; V_Dstarstar_S_Sigma_S2_S3 = 0; V_Dstarstar_P_Sigma_S2_S3 = 0; V_Dstarstar_P_Pi_S2_S3 = 0; V_Dstarstar_Pstar_Sigma_S2_S3 = 0; V_Dstarstar_Pstar_Pi_S2_S3 = 0; V_Dstarstar_D_Sigma_S2_S3 = 0; V_Dstarstar_D_Pi_S2_S3 = 0; V_Dstarstar_D_Delta_S2_S3 = 0; V_Dstarstar_Dstar_Sigma_S2_S3 = 0; V_Dstarstar_Dstar_Pi_S2_S3 = 0; V_Dstarstar_Dstar_Delta_S2_S3 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S3 = 0; V_Dstarstar_Dstarstar_Pi_S2_S3 = 0; V_Dstarstar_Dstarstar_Delta_S2_S3 = 0; V_S_S_Sigma_S3_S2 = -0.756730029111453; V_S_P_Sigma_S3_S2 = 0.012360341528186; V_S_Pstar_Sigma_S3_S2 = -8.602578222178521e-005; V_S_D_Sigma_S3_S2 = 0; V_S_Dstar_Sigma_S3_S2 = 0; V_S_Dstarstar_Sigma_S3_S2 = 0; V_P_S_Sigma_S3_S2 = 0.012360341528186; V_P_P_Sigma_S3_S2 = 0.337677097645495; V_P_P_Pi_S3_S2 = 0; V_P_Pstar_Sigma_S3_S2 = 0.001424429141056; V_P_Pstar_Pi_S3_S2 = 0; V_P_D_Sigma_S3_S2 = 0; V_P_D_Pi_S3_S2 = 0; V_P_Dstar_Sigma_S3_S2 = 0; V_P_Dstar_Pi_S3_S2 = 0; V_P_Dstarstar_Sigma_S3_S2 = 0; V_P_Dstarstar_Pi_S3_S2 = 0; V_Pstar_S_Sigma_S3_S2 = 8.602578222178521e-005; V_Pstar_P_Sigma_S3_S2 = 0.001424429141056; V_Pstar_P_Pi_S3_S2 = 0; V_Pstar_Pstar_Sigma_S3_S2 = 0.075078487851269; V_Pstar_Pstar_Pi_S3_S2 = -0.122474591162045; V_Pstar_D_Sigma_S3_S2 = 0; V_Pstar_D_Pi_S3_S2 = 0; V_Pstar_Dstar_Sigma_S3_S2 = 0; V_Pstar_Dstar_Pi_S3_S2 = 0; V_Pstar_Dstarstar_Sigma_S3_S2 = 0; V_Pstar_Dstarstar_Pi_S3_S2 = 0; V_D_S_Sigma_S3_S2 = 0; V_D_P_Sigma_S3_S2 = 0; V_D_P_Pi_S3_S2 = 0; V_D_Pstar_Sigma_S3_S2 = 0; V_D_Pstar_Pi_S3_S2 = 0; V_D_D_Sigma_S3_S2 = 0; V_D_D_Pi_S3_S2 = 0; V_D_D_Delta_S3_S2 = 0; V_D_Dstar_Sigma_S3_S2 = 0; V_D_Dstar_Pi_S3_S2 = 0; V_D_Dstar_Delta_S3_S2 = 0; V_D_Dstarstar_Sigma_S3_S2 = 0; V_D_Dstarstar_Pi_S3_S2 = 0; V_D_Dstarstar_Delta_S3_S2 = 0; V_Dstar_S_Sigma_S3_S2 = 0; V_Dstar_P_Sigma_S3_S2 = 0; V_Dstar_P_Pi_S3_S2 = 0; V_Dstar_Pstar_Sigma_S3_S2 = 0; V_Dstar_Pstar_Pi_S3_S2 = 0; V_Dstar_D_Sigma_S3_S2 = 0; V_Dstar_D_Pi_S3_S2 = 0; V_Dstar_D_Delta_S3_S2 = 0; V_Dstar_Dstar_Sigma_S3_S2 = 0; V_Dstar_Dstar_Pi_S3_S2 = 0; V_Dstar_Dstar_Delta_S3_S2 = 0; V_Dstar_Dstarstar_Sigma_S3_S2 = 0; V_Dstar_Dstarstar_Pi_S3_S2 = 0; V_Dstar_Dstarstar_Delta_S3_S2 = 0; V_Dstarstar_S_Sigma_S3_S2 = 0; V_Dstarstar_P_Sigma_S3_S2 = 0; V_Dstarstar_P_Pi_S3_S2 = 0; V_Dstarstar_Pstar_Sigma_S3_S2 = 0; V_Dstarstar_Pstar_Pi_S3_S2 = 0; V_Dstarstar_D_Sigma_S3_S2 = 0; V_Dstarstar_D_Pi_S3_S2 = 0; V_Dstarstar_D_Delta_S3_S2 = 0; V_Dstarstar_Dstar_Sigma_S3_S2 = 0; V_Dstarstar_Dstar_Pi_S3_S2 = 0; V_Dstarstar_Dstar_Delta_S3_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S3_S2 = 0; V_Dstarstar_Dstarstar_Pi_S3_S2 = 0; V_Dstarstar_Dstarstar_Delta_S3_S2 = 0; V_S_S_Sigma_S1_S4 = -0.756730029111453; V_S_P_Sigma_S1_S4 = 0.012360341528186; V_S_Pstar_Sigma_S1_S4 = -8.602578222178521e-005; V_S_D_Sigma_S1_S4 = 0; V_S_Dstar_Sigma_S1_S4 = 0; V_S_Dstarstar_Sigma_S1_S4 = 0; V_P_S_Sigma_S1_S4 = -0.012360341528186; V_P_P_Sigma_S1_S4 = 0.337677097645495; V_P_P_Pi_S1_S4 = 0; V_P_Pstar_Sigma_S1_S4 = 0.001424429141056; V_P_Pstar_Pi_S1_S4 = 0; V_P_D_Sigma_S1_S4 = 0; V_P_D_Pi_S1_S4 = 0; V_P_Dstar_Sigma_S1_S4 = 0; V_P_Dstar_Pi_S1_S4 = 0; V_P_Dstarstar_Sigma_S1_S4 = 0; V_P_Dstarstar_Pi_S1_S4 = 0; V_Pstar_S_Sigma_S1_S4 = 8.602578222178521e-005; V_Pstar_P_Sigma_S1_S4 = 0.001424429141056; V_Pstar_P_Pi_S1_S4 = 0; V_Pstar_Pstar_Sigma_S1_S4 = 0.075078487851269; V_Pstar_Pstar_Pi_S1_S4 = -0.122474591162045; V_Pstar_D_Sigma_S1_S4 = 0; V_Pstar_D_Pi_S1_S4 = 0; V_Pstar_Dstar_Sigma_S1_S4 = 0; V_Pstar_Dstar_Pi_S1_S4 = 0; V_Pstar_Dstarstar_Sigma_S1_S4 = 0; V_Pstar_Dstarstar_Pi_S1_S4 = 0; V_D_S_Sigma_S1_S4 = 0; V_D_P_Sigma_S1_S4 = 0; V_D_P_Pi_S1_S4 = 0; V_D_Pstar_Sigma_S1_S4 = 0; V_D_Pstar_Pi_S1_S4 = 0; V_D_D_Sigma_S1_S4 = 0; V_D_D_Pi_S1_S4 = 0; V_D_D_Delta_S1_S4 = 0; V_D_Dstar_Sigma_S1_S4 = 0; V_D_Dstar_Pi_S1_S4 = 0; V_D_Dstar_Delta_S1_S4 = 0; V_D_Dstarstar_Sigma_S1_S4 = 0; V_D_Dstarstar_Pi_S1_S4 = 0; V_D_Dstarstar_Delta_S1_S4 = 0; V_Dstar_S_Sigma_S1_S4 = 0; V_Dstar_P_Sigma_S1_S4 = 0; V_Dstar_P_Pi_S1_S4 = 0; V_Dstar_Pstar_Sigma_S1_S4 = 0; V_Dstar_Pstar_Pi_S1_S4 = 0; V_Dstar_D_Sigma_S1_S4 = 0; V_Dstar_D_Pi_S1_S4 = 0; V_Dstar_D_Delta_S1_S4 = 0; V_Dstar_Dstar_Sigma_S1_S4 = 0; V_Dstar_Dstar_Pi_S1_S4 = 0; V_Dstar_Dstar_Delta_S1_S4 = 0; V_Dstar_Dstarstar_Sigma_S1_S4 = 0; V_Dstar_Dstarstar_Pi_S1_S4 = 0; V_Dstar_Dstarstar_Delta_S1_S4 = 0; V_Dstarstar_S_Sigma_S1_S4 = 0; V_Dstarstar_P_Sigma_S1_S4 = 0; V_Dstarstar_P_Pi_S1_S4 = 0; V_Dstarstar_Pstar_Sigma_S1_S4 = 0; V_Dstarstar_Pstar_Pi_S1_S4 = 0; V_Dstarstar_D_Sigma_S1_S4 = 0; V_Dstarstar_D_Pi_S1_S4 = 0; V_Dstarstar_D_Delta_S1_S4 = 0; V_Dstarstar_Dstar_Sigma_S1_S4 = 0; V_Dstarstar_Dstar_Pi_S1_S4 = 0; V_Dstarstar_Dstar_Delta_S1_S4 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S4 = 0; V_Dstarstar_Dstarstar_Pi_S1_S4 = 0; V_Dstarstar_Dstarstar_Delta_S1_S4 = 0; V_S_S_Sigma_S4_S1 = -0.756730029111453; V_S_P_Sigma_S4_S1 = 0.012360341528186; V_S_Pstar_Sigma_S4_S1 = -8.602578222178521e-005; V_S_D_Sigma_S4_S1 = 0; V_S_Dstar_Sigma_S4_S1 = 0; V_S_Dstarstar_Sigma_S4_S1 = 0; V_P_S_Sigma_S4_S1 = 0.012360341528186; V_P_P_Sigma_S4_S1 = 0.337677097645495; V_P_P_Pi_S4_S1 = 0; V_P_Pstar_Sigma_S4_S1 = 0.001424429141056; V_P_Pstar_Pi_S4_S1 = 0; V_P_D_Sigma_S4_S1 = 0; V_P_D_Pi_S4_S1 = 0; V_P_Dstar_Sigma_S4_S1 = 0; V_P_Dstar_Pi_S4_S1 = 0; V_P_Dstarstar_Sigma_S4_S1 = 0; V_P_Dstarstar_Pi_S4_S1 = 0; V_Pstar_S_Sigma_S4_S1 = 8.602578222178521e-005; V_Pstar_P_Sigma_S4_S1 = 0.001424429141056; V_Pstar_P_Pi_S4_S1 = 0; V_Pstar_Pstar_Sigma_S4_S1 = 0.075078487851269; V_Pstar_Pstar_Pi_S4_S1 = -0.122474591162045; V_Pstar_D_Sigma_S4_S1 = 0; V_Pstar_D_Pi_S4_S1 = 0; V_Pstar_Dstar_Sigma_S4_S1 = 0; V_Pstar_Dstar_Pi_S4_S1 = 0; V_Pstar_Dstarstar_Sigma_S4_S1 = 0; V_Pstar_Dstarstar_Pi_S4_S1 = 0; V_D_S_Sigma_S4_S1 = 0; V_D_P_Sigma_S4_S1 = 0; V_D_P_Pi_S4_S1 = 0; V_D_Pstar_Sigma_S4_S1 = 0; V_D_Pstar_Pi_S4_S1 = 0; V_D_D_Sigma_S4_S1 = 0; V_D_D_Pi_S4_S1 = 0; V_D_D_Delta_S4_S1 = 0; V_D_Dstar_Sigma_S4_S1 = 0; V_D_Dstar_Pi_S4_S1 = 0; V_D_Dstar_Delta_S4_S1 = 0; V_D_Dstarstar_Sigma_S4_S1 = 0; V_D_Dstarstar_Pi_S4_S1 = 0; V_D_Dstarstar_Delta_S4_S1 = 0; V_Dstar_S_Sigma_S4_S1 = 0; V_Dstar_P_Sigma_S4_S1 = 0; V_Dstar_P_Pi_S4_S1 = 0; V_Dstar_Pstar_Sigma_S4_S1 = 0; V_Dstar_Pstar_Pi_S4_S1 = 0; V_Dstar_D_Sigma_S4_S1 = 0; V_Dstar_D_Pi_S4_S1 = 0; V_Dstar_D_Delta_S4_S1 = 0; V_Dstar_Dstar_Sigma_S4_S1 = 0; V_Dstar_Dstar_Pi_S4_S1 = 0; V_Dstar_Dstar_Delta_S4_S1 = 0; V_Dstar_Dstarstar_Sigma_S4_S1 = 0; V_Dstar_Dstarstar_Pi_S4_S1 = 0; V_Dstar_Dstarstar_Delta_S4_S1 = 0; V_Dstarstar_S_Sigma_S4_S1 = 0; V_Dstarstar_P_Sigma_S4_S1 = 0; V_Dstarstar_P_Pi_S4_S1 = 0; V_Dstarstar_Pstar_Sigma_S4_S1 = 0; V_Dstarstar_Pstar_Pi_S4_S1 = 0; V_Dstarstar_D_Sigma_S4_S1 = 0; V_Dstarstar_D_Pi_S4_S1 = 0; V_Dstarstar_D_Delta_S4_S1 = 0; V_Dstarstar_Dstar_Sigma_S4_S1 = 0; V_Dstarstar_Dstar_Pi_S4_S1 = 0; V_Dstarstar_Dstar_Delta_S4_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S4_S1 = 0; V_Dstarstar_Dstarstar_Pi_S4_S1 = 0; V_Dstarstar_Dstarstar_Delta_S4_S1 = 0; } group YaohuaTan_GGA { VBO = 0.0; E_S_Mo = -2.081953190925830; E_Dz2_Mo = 3.749346344096500; E_Dxzstar_Mo = -1.230542844925510; E_Dyzstar_Mo = -1.230542844925510; E_Dxystarstar_Mo = -0.898286476015107; E_Dx2~y2starstar_Mo = -0.898286476015107; E_Pz_Mo = 5.545568822313660; E_Pxstar_Mo = 9.381418256871401; E_Pystar_Mo = 9.381418256871401; E_S_S1 = -10.962589908200600; E_Pz_S1 = -2.849547569361200; E_Pxstar_S1 = 2.288706450388840; E_Pystar_S1 = 2.288706450388840; E_Dz2_S1 = 5.668737362563820; E_Dxzstar_S1 = 16.468854447466398; E_Dyzstar_S1 = 16.468854447466398; E_Dxystarstar_S1 = 10.459172288597300; E_Dx2~y2starstar_S1 = 10.459172288597300; E_S_S2 = -10.962589908200600; E_Pz_S2 = -2.849547569361200; E_Pxstar_S2 = 2.288706450388840; E_Pystar_S2 = 2.288706450388840; E_Dz2_S2 = 5.668737362563820; E_Dxzstar_S2 = 16.468854447466398; E_Dyzstar_S2 = 16.468854447466398; E_Dxystarstar_S2 = 10.459172288597300; E_Dx2~y2starstar_S2 = 10.459172288597300; E_S_S3 = -10.962589908200600; E_Pz_S3 = -2.849547569361200; E_Pxstar_S3 = 2.288706450388840; E_Pystar_S3 = 2.288706450388840; E_Dz2_S3 = 5.668737362563820; E_Dxzstar_S3 = 16.468854447466398; E_Dyzstar_S3 = 16.468854447466398; E_Dxystarstar_S3 = 10.459172288597300; E_Dx2~y2starstar_S3 = 10.459172288597300; E_S_S4 = -10.962589908200600; E_Pz_S4 = -2.849547569361200; E_Pxstar_S4 = 2.288706450388840; E_Pystar_S4 = 2.288706450388840; E_Dz2_S4 = 5.668737362563820; E_Dxzstar_S4 = 16.468854447466398; E_Dyzstar_S4 = 16.468854447466398; E_Dxystarstar_S4 = 10.459172288597300; E_Dx2~y2starstar_S4 = 10.459172288597300; V_S_S_Sigma_Mo_S1 = -1.394130425642270; V_S_P_Sigma_Mo_S1 = 1.229828107239450; V_S_Pstar_Sigma_Mo_S1 = 0.018232891434367; V_S_D_Sigma_Mo_S1 = -0.082131355244229; V_S_Dstar_Sigma_Mo_S1 = -0.013503922330267; V_S_Dstarstar_Sigma_Mo_S1 = -0.717553101827571; V_P_S_Sigma_Mo_S1 = -2.364838985721840; V_P_P_Sigma_Mo_S1 = 2.196617326053200; V_P_P_Pi_Mo_S1 = 0; V_P_Pstar_Sigma_Mo_S1 = 0.004919893082308; V_P_Pstar_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = -6.016239027893980e-005; V_P_D_Pi_Mo_S1 = 0; V_P_Dstar_Sigma_Mo_S1 = 0; V_P_Dstar_Pi_Mo_S1 = 6.709910912918780e-004; V_P_Dstarstar_Sigma_Mo_S1 = -3.920068140201570; V_P_Dstarstar_Pi_Mo_S1 = 0; V_Pstar_S_Sigma_Mo_S1 = -0.003409923291675; V_Pstar_P_Sigma_Mo_S1 = 0.014428745524382; V_Pstar_P_Pi_Mo_S1 = 0; V_Pstar_Pstar_Sigma_Mo_S1 = -2.099717809070310; V_Pstar_Pstar_Pi_Mo_S1 = 0.098725161378341; V_Pstar_D_Sigma_Mo_S1 = -1.499179563184970e-004; V_Pstar_D_Pi_Mo_S1 = 0; V_Pstar_Dstar_Sigma_Mo_S1 = -4.066216282906070e-004; V_Pstar_Dstar_Pi_Mo_S1 = 8.850988469354531e-004; V_Pstar_Dstarstar_Sigma_Mo_S1 = -1.475971883520300; V_Pstar_Dstarstar_Pi_Mo_S1 = 1.721137517230090; V_D_S_Sigma_Mo_S1 = -2.268925011091810; V_D_P_Sigma_Mo_S1 = 0; V_D_P_Pi_Mo_S1 = -0.064237203941740; V_D_Pstar_Sigma_Mo_S1 = 0; V_D_Pstar_Pi_Mo_S1 = -0.682200090279447; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0.081262973963932; V_D_D_Delta_Mo_S1 = 0; V_D_Dstar_Sigma_Mo_S1 = -7.190289388719960e-004; V_D_Dstar_Pi_Mo_S1 = 0; V_D_Dstar_Delta_Mo_S1 = 0; V_D_Dstarstar_Sigma_Mo_S1 = -0.265415749227009; V_D_Dstarstar_Pi_Mo_S1 = 0; V_D_Dstarstar_Delta_Mo_S1 = 0; V_Dstar_S_Sigma_Mo_S1 = 1.011445891081550; V_Dstar_P_Sigma_Mo_S1 = 0.135483629641292; V_Dstar_P_Pi_Mo_S1 = 0; V_Dstar_Pstar_Sigma_Mo_S1 = 0.918935132182659; V_Dstar_Pstar_Pi_Mo_S1 = -1.961816011510800; V_Dstar_D_Sigma_Mo_S1 = 0; V_Dstar_D_Pi_Mo_S1 = 0; V_Dstar_D_Delta_Mo_S1 = -3.954382371283770; V_Dstar_Dstar_Sigma_Mo_S1 = 2.347493772794190; V_Dstar_Dstar_Pi_Mo_S1 = 1.603586734894700e-004; V_Dstar_Dstar_Delta_Mo_S1 = 0; V_Dstar_Dstarstar_Sigma_Mo_S1 = -1.563628644000770; V_Dstar_Dstarstar_Pi_Mo_S1 = 3.629170122433890; V_Dstar_Dstarstar_Delta_Mo_S1 = 0; V_Dstarstar_S_Sigma_Mo_S1 = -2.083902862710180; V_Dstarstar_P_Sigma_Mo_S1 = 2.253747400959590; V_Dstarstar_P_Pi_Mo_S1 = 0; V_Dstarstar_Pstar_Sigma_Mo_S1 = 1.786157228613850; V_Dstarstar_Pstar_Pi_Mo_S1 = -2.540244884397640; V_Dstarstar_D_Sigma_Mo_S1 = 0; V_Dstarstar_D_Pi_Mo_S1 = 0; V_Dstarstar_D_Delta_Mo_S1 = -0.184707209071637; V_Dstarstar_Dstar_Sigma_Mo_S1 = -0.672027252507809; V_Dstarstar_Dstar_Pi_Mo_S1 = 0.001112754704123; V_Dstarstar_Dstar_Delta_Mo_S1 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S1 = -5.048942396433400e-004; V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0.004276706032436; V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0; V_S_S_Sigma_S1_Mo = -1.394130425642270; V_S_P_Sigma_S1_Mo = 2.364838985721840; V_S_Pstar_Sigma_S1_Mo = 0.003409923291675; V_S_D_Sigma_S1_Mo = -2.268925011091810; V_S_Dstar_Sigma_S1_Mo = 1.011445891081550; V_S_Dstarstar_Sigma_S1_Mo = -2.083902862710180; V_P_S_Sigma_S1_Mo = 2.364838985721840; V_P_P_Sigma_S1_Mo = 2.196617326053200; V_P_P_Pi_S1_Mo = 0; V_P_Pstar_Sigma_S1_Mo = 0.014428745524382; V_P_Pstar_Pi_S1_Mo = 0; V_P_D_Sigma_S1_Mo = 0; V_P_D_Pi_S1_Mo = 0.064237203941740; V_P_Dstar_Sigma_S1_Mo = -0.135483629641292; V_P_Dstar_Pi_S1_Mo = 0; V_P_Dstarstar_Sigma_S1_Mo = -2.253747400959590; V_P_Dstarstar_Pi_S1_Mo = 0; V_Pstar_S_Sigma_S1_Mo = -0.018232891434367; V_Pstar_P_Sigma_S1_Mo = 0.004919893082308; V_Pstar_P_Pi_S1_Mo = 0; V_Pstar_Pstar_Sigma_S1_Mo = -2.099717809070310; V_Pstar_Pstar_Pi_S1_Mo = 0.098725161378341; V_Pstar_D_Sigma_S1_Mo = 0; V_Pstar_D_Pi_S1_Mo = 0.682200090279447; V_Pstar_Dstar_Sigma_S1_Mo = -0.918935132182659; V_Pstar_Dstar_Pi_S1_Mo = 1.961816011510800; V_Pstar_Dstarstar_Sigma_S1_Mo = -1.786157228613850; V_Pstar_Dstarstar_Pi_S1_Mo = 2.540244884397640; V_D_S_Sigma_S1_Mo = -2.268925011091810; V_D_P_Sigma_S1_Mo = 6.016239027893980e-005; V_D_P_Pi_S1_Mo = 0; V_D_Pstar_Sigma_S1_Mo = 1.499179563184970e-004; V_D_Pstar_Pi_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0.081262973963932; V_D_D_Delta_S1_Mo = 0; V_D_Dstar_Sigma_S1_Mo = 0; V_D_Dstar_Pi_S1_Mo = 0; V_D_Dstar_Delta_S1_Mo = -3.954382371283770; V_D_Dstarstar_Sigma_S1_Mo = 0; V_D_Dstarstar_Pi_S1_Mo = 0; V_D_Dstarstar_Delta_S1_Mo = -0.184707209071637; V_Dstar_S_Sigma_S1_Mo = -0.013503922330267; V_Dstar_P_Sigma_S1_Mo = 0; V_Dstar_P_Pi_S1_Mo = -6.709910912918780e-004; V_Dstar_Pstar_Sigma_S1_Mo = 4.066216282906070e-004; V_Dstar_Pstar_Pi_S1_Mo = -8.850988469354531e-004; V_Dstar_D_Sigma_S1_Mo = -7.190289388719960e-004; V_Dstar_D_Pi_S1_Mo = 0; V_Dstar_D_Delta_S1_Mo = 0; V_Dstar_Dstar_Sigma_S1_Mo = 2.347493772794190; V_Dstar_Dstar_Pi_S1_Mo = 1.603586734894700e-004; V_Dstar_Dstar_Delta_S1_Mo = 0; V_Dstar_Dstarstar_Sigma_S1_Mo = -0.672027252507809; V_Dstar_Dstarstar_Pi_S1_Mo = 0.001112754704123; V_Dstar_Dstarstar_Delta_S1_Mo = 0; V_Dstarstar_S_Sigma_S1_Mo = -0.717553101827571; V_Dstarstar_P_Sigma_S1_Mo = 3.920068140201570; V_Dstarstar_P_Pi_S1_Mo = 0; V_Dstarstar_Pstar_Sigma_S1_Mo = 1.475971883520300; V_Dstarstar_Pstar_Pi_S1_Mo = -1.721137517230090; V_Dstarstar_D_Sigma_S1_Mo = -0.265415749227009; V_Dstarstar_D_Pi_S1_Mo = 0; V_Dstarstar_D_Delta_S1_Mo = 0; V_Dstarstar_Dstar_Sigma_S1_Mo = -1.563628644000770; V_Dstarstar_Dstar_Pi_S1_Mo = 3.629170122433890; V_Dstarstar_Dstar_Delta_S1_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S1_Mo = -5.048942396433400e-004; V_Dstarstar_Dstarstar_Pi_S1_Mo = 0.004276706032436; V_Dstarstar_Dstarstar_Delta_S1_Mo = 0; V_S_S_Sigma_Mo_S2 = -1.394130425642270; V_S_P_Sigma_Mo_S2 = 1.229828107239450; V_S_Pstar_Sigma_Mo_S2 = 0.018232891434367; V_S_D_Sigma_Mo_S2 = -0.082131355244229; V_S_Dstar_Sigma_Mo_S2 = -0.013503922330267; V_S_Dstarstar_Sigma_Mo_S2 = -0.717553101827571; V_P_S_Sigma_Mo_S2 = -2.364838985721840; V_P_P_Sigma_Mo_S2 = 2.196617326053200; V_P_P_Pi_Mo_S2 = 0; V_P_Pstar_Sigma_Mo_S2 = 0.004919893082308; V_P_Pstar_Pi_Mo_S2 = 0; V_P_D_Sigma_Mo_S2 = -6.016239027893980e-005; V_P_D_Pi_Mo_S2 = 0; V_P_Dstar_Sigma_Mo_S2 = 0; V_P_Dstar_Pi_Mo_S2 = 6.709910912918780e-004; V_P_Dstarstar_Sigma_Mo_S2 = -3.920068140201570; V_P_Dstarstar_Pi_Mo_S2 = 0; V_Pstar_S_Sigma_Mo_S2 = -0.003409923291675; V_Pstar_P_Sigma_Mo_S2 = 0.014428745524382; V_Pstar_P_Pi_Mo_S2 = 0; V_Pstar_Pstar_Sigma_Mo_S2 = -2.099717809070310; V_Pstar_Pstar_Pi_Mo_S2 = 0.098725161378341; V_Pstar_D_Sigma_Mo_S2 = -1.499179563184970e-004; V_Pstar_D_Pi_Mo_S2 = 0; V_Pstar_Dstar_Sigma_Mo_S2 = -4.066216282906070e-004; V_Pstar_Dstar_Pi_Mo_S2 = 8.850988469354531e-004; V_Pstar_Dstarstar_Sigma_Mo_S2 = -1.475971883520300; V_Pstar_Dstarstar_Pi_Mo_S2 = 1.721137517230090; V_D_S_Sigma_Mo_S2 = -2.268925011091810; V_D_P_Sigma_Mo_S2 = 0; V_D_P_Pi_Mo_S2 = -0.064237203941740; V_D_Pstar_Sigma_Mo_S2 = 0; V_D_Pstar_Pi_Mo_S2 = -0.682200090279447; V_D_D_Sigma_Mo_S2 = 0; V_D_D_Pi_Mo_S2 = 0.081262973963932; V_D_D_Delta_Mo_S2 = 0; V_D_Dstar_Sigma_Mo_S2 = -7.190289388719960e-004; V_D_Dstar_Pi_Mo_S2 = 0; V_D_Dstar_Delta_Mo_S2 = 0; V_D_Dstarstar_Sigma_Mo_S2 = -0.265415749227009; V_D_Dstarstar_Pi_Mo_S2 = 0; V_D_Dstarstar_Delta_Mo_S2 = 0; V_Dstar_S_Sigma_Mo_S2 = 1.011445891081550; V_Dstar_P_Sigma_Mo_S2 = 0.135483629641292; V_Dstar_P_Pi_Mo_S2 = 0; V_Dstar_Pstar_Sigma_Mo_S2 = 0.918935132182659; V_Dstar_Pstar_Pi_Mo_S2 = -1.961816011510800; V_Dstar_D_Sigma_Mo_S2 = 0; V_Dstar_D_Pi_Mo_S2 = 0; V_Dstar_D_Delta_Mo_S2 = -3.954382371283770; V_Dstar_Dstar_Sigma_Mo_S2 = 2.347493772794190; V_Dstar_Dstar_Pi_Mo_S2 = 1.603586734894700e-004; V_Dstar_Dstar_Delta_Mo_S2 = 0; V_Dstar_Dstarstar_Sigma_Mo_S2 = -1.563628644000770; V_Dstar_Dstarstar_Pi_Mo_S2 = 3.629170122433890; V_Dstar_Dstarstar_Delta_Mo_S2 = 0; V_Dstarstar_S_Sigma_Mo_S2 = -2.083902862710180; V_Dstarstar_P_Sigma_Mo_S2 = 2.253747400959590; V_Dstarstar_P_Pi_Mo_S2 = 0; V_Dstarstar_Pstar_Sigma_Mo_S2 = 1.786157228613850; V_Dstarstar_Pstar_Pi_Mo_S2 = -2.540244884397640; V_Dstarstar_D_Sigma_Mo_S2 = 0; V_Dstarstar_D_Pi_Mo_S2 = 0; V_Dstarstar_D_Delta_Mo_S2 = -0.184707209071637; V_Dstarstar_Dstar_Sigma_Mo_S2 = -0.672027252507809; V_Dstarstar_Dstar_Pi_Mo_S2 = 0.001112754704123; V_Dstarstar_Dstar_Delta_Mo_S2 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S2 = -5.048942396433400e-004; V_Dstarstar_Dstarstar_Pi_Mo_S2 = 0.004276706032436; V_Dstarstar_Dstarstar_Delta_Mo_S2 = 0; V_S_S_Sigma_S2_Mo = -1.394130425642270; V_S_P_Sigma_S2_Mo = 2.364838985721840; V_S_Pstar_Sigma_S2_Mo = 0.003409923291675; V_S_D_Sigma_S2_Mo = -2.268925011091810; V_S_Dstar_Sigma_S2_Mo = 1.011445891081550; V_S_Dstarstar_Sigma_S2_Mo = -2.083902862710180; V_P_S_Sigma_S2_Mo = 2.364838985721840; V_P_P_Sigma_S2_Mo = 2.196617326053200; V_P_P_Pi_S2_Mo = 0; V_P_Pstar_Sigma_S2_Mo = 0.014428745524382; V_P_Pstar_Pi_S2_Mo = 0; V_P_D_Sigma_S2_Mo = 0; V_P_D_Pi_S2_Mo = 0.064237203941740; V_P_Dstar_Sigma_S2_Mo = -0.135483629641292; V_P_Dstar_Pi_S2_Mo = 0; V_P_Dstarstar_Sigma_S2_Mo = -2.253747400959590; V_P_Dstarstar_Pi_S2_Mo = 0; V_Pstar_S_Sigma_S2_Mo = -0.018232891434367; V_Pstar_P_Sigma_S2_Mo = 0.004919893082308; V_Pstar_P_Pi_S2_Mo = 0; V_Pstar_Pstar_Sigma_S2_Mo = -2.099717809070310; V_Pstar_Pstar_Pi_S2_Mo = 0.098725161378341; V_Pstar_D_Sigma_S2_Mo = 0; V_Pstar_D_Pi_S2_Mo = 0.682200090279447; V_Pstar_Dstar_Sigma_S2_Mo = -0.918935132182659; V_Pstar_Dstar_Pi_S2_Mo = 1.961816011510800; V_Pstar_Dstarstar_Sigma_S2_Mo = -1.786157228613850; V_Pstar_Dstarstar_Pi_S2_Mo = 2.540244884397640; V_D_S_Sigma_S2_Mo = -2.268925011091810; V_D_P_Sigma_S2_Mo = 6.016239027893980e-005; V_D_P_Pi_S2_Mo = 0; V_D_Pstar_Sigma_S2_Mo = 1.499179563184970e-004; V_D_Pstar_Pi_S2_Mo = 0; V_D_D_Sigma_S2_Mo = 0; V_D_D_Pi_S2_Mo = 0.081262973963932; V_D_D_Delta_S2_Mo = 0; V_D_Dstar_Sigma_S2_Mo = 0; V_D_Dstar_Pi_S2_Mo = 0; V_D_Dstar_Delta_S2_Mo = -3.954382371283770; V_D_Dstarstar_Sigma_S2_Mo = 0; V_D_Dstarstar_Pi_S2_Mo = 0; V_D_Dstarstar_Delta_S2_Mo = -0.184707209071637; V_Dstar_S_Sigma_S2_Mo = -0.013503922330267; V_Dstar_P_Sigma_S2_Mo = 0; V_Dstar_P_Pi_S2_Mo = -6.709910912918780e-004; V_Dstar_Pstar_Sigma_S2_Mo = 4.066216282906070e-004; V_Dstar_Pstar_Pi_S2_Mo = -8.850988469354531e-004; V_Dstar_D_Sigma_S2_Mo = -7.190289388719960e-004; V_Dstar_D_Pi_S2_Mo = 0; V_Dstar_D_Delta_S2_Mo = 0; V_Dstar_Dstar_Sigma_S2_Mo = 2.347493772794190; V_Dstar_Dstar_Pi_S2_Mo = 1.603586734894700e-004; V_Dstar_Dstar_Delta_S2_Mo = 0; V_Dstar_Dstarstar_Sigma_S2_Mo = -0.672027252507809; V_Dstar_Dstarstar_Pi_S2_Mo = 0.001112754704123; V_Dstar_Dstarstar_Delta_S2_Mo = 0; V_Dstarstar_S_Sigma_S2_Mo = -0.717553101827571; V_Dstarstar_P_Sigma_S2_Mo = 3.920068140201570; V_Dstarstar_P_Pi_S2_Mo = 0; V_Dstarstar_Pstar_Sigma_S2_Mo = 1.475971883520300; V_Dstarstar_Pstar_Pi_S2_Mo = -1.721137517230090; V_Dstarstar_D_Sigma_S2_Mo = -0.265415749227009; V_Dstarstar_D_Pi_S2_Mo = 0; V_Dstarstar_D_Delta_S2_Mo = 0; V_Dstarstar_Dstar_Sigma_S2_Mo = -1.563628644000770; V_Dstarstar_Dstar_Pi_S2_Mo = 3.629170122433890; V_Dstarstar_Dstar_Delta_S2_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S2_Mo = -5.048942396433400e-004; V_Dstarstar_Dstarstar_Pi_S2_Mo = 0.004276706032436; V_Dstarstar_Dstarstar_Delta_S2_Mo = 0; V_S_S_Sigma_Mo_Mo = -0.049875704735611; V_S_P_Sigma_Mo_Mo = 4.334996764096200e-004; V_S_Pstar_Sigma_Mo_Mo = 1.624460873180420; V_S_D_Sigma_Mo_Mo = -2.558190807380820; V_S_Dstar_Sigma_Mo_Mo = -0.028157898870694; V_S_Dstarstar_Sigma_Mo_Mo = -1.476014563049680e-004; V_P_S_Sigma_Mo_Mo = -4.334996764096200e-004; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = -2.540842688895770e-004; V_P_Pstar_Sigma_Mo_Mo = 2.161184597109410e-006; V_P_Pstar_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = -7.646874470728361e-005; V_P_D_Pi_Mo_Mo = 0; V_P_Dstar_Sigma_Mo_Mo = 0; V_P_Dstar_Pi_Mo_Mo = -2.862299787624810e-004; V_P_Dstarstar_Sigma_Mo_Mo = -6.848767441547660e-006; V_P_Dstarstar_Pi_Mo_Mo = 0; V_Pstar_S_Sigma_Mo_Mo = -1.624460873180420; V_Pstar_P_Sigma_Mo_Mo = 2.161184597109410e-006; V_Pstar_P_Pi_Mo_Mo = 0; V_Pstar_Pstar_Sigma_Mo_Mo = -0.327529639613562; V_Pstar_Pstar_Pi_Mo_Mo = -1.115490305232230; V_Pstar_D_Sigma_Mo_Mo = -0.001262525143812; V_Pstar_D_Pi_Mo_Mo = 0; V_Pstar_Dstar_Sigma_Mo_Mo = -2.771248359412430e-006; V_Pstar_Dstar_Pi_Mo_Mo = 7.675138054534170e-008; V_Pstar_Dstarstar_Sigma_Mo_Mo = -1.259482973871660; V_Pstar_Dstarstar_Pi_Mo_Mo = 0.283255750208733; V_D_S_Sigma_Mo_Mo = -2.558190807380820; V_D_P_Sigma_Mo_Mo = 7.646874470728361e-005; V_D_P_Pi_Mo_Mo = 0; V_D_Pstar_Sigma_Mo_Mo = 0.001262525143812; V_D_Pstar_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = 0; V_D_D_Pi_Mo_Mo = 0; V_D_D_Delta_Mo_Mo = -0.004198553345978; V_D_Dstar_Sigma_Mo_Mo = -1.094255527448830e-006; V_D_Dstar_Pi_Mo_Mo = 0; V_D_Dstar_Delta_Mo_Mo = 0; V_D_Dstarstar_Sigma_Mo_Mo = -2.481700308958950; V_D_Dstarstar_Pi_Mo_Mo = 0; V_D_Dstarstar_Delta_Mo_Mo = 0; V_Dstar_S_Sigma_Mo_Mo = -0.028157898870694; V_Dstar_P_Sigma_Mo_Mo = 0; V_Dstar_P_Pi_Mo_Mo = 2.862299787624810e-004; V_Dstar_Pstar_Sigma_Mo_Mo = 2.771248359412430e-006; V_Dstar_Pstar_Pi_Mo_Mo = -7.675138054534170e-008; V_Dstar_D_Sigma_Mo_Mo = -1.094255527448830e-006; V_Dstar_D_Pi_Mo_Mo = 0; V_Dstar_D_Delta_Mo_Mo = 0; V_Dstar_Dstar_Sigma_Mo_Mo = -1.966971348543690e-004; V_Dstar_Dstar_Pi_Mo_Mo = 0.782165292578347; V_Dstar_Dstar_Delta_Mo_Mo = 0; V_Dstar_Dstarstar_Sigma_Mo_Mo = -9.237024153373889e-006; V_Dstar_Dstarstar_Pi_Mo_Mo = 0.187953526065237; V_Dstar_Dstarstar_Delta_Mo_Mo = 0; V_Dstarstar_S_Sigma_Mo_Mo = -1.476014563049680e-004; V_Dstarstar_P_Sigma_Mo_Mo = 6.848767441547660e-006; V_Dstarstar_P_Pi_Mo_Mo = 0; V_Dstarstar_Pstar_Sigma_Mo_Mo = 1.259482973871660; V_Dstarstar_Pstar_Pi_Mo_Mo = -0.283255750208733; V_Dstarstar_D_Sigma_Mo_Mo = -2.481700308958950; V_Dstarstar_D_Pi_Mo_Mo = 0; V_Dstarstar_D_Delta_Mo_Mo = 0; V_Dstarstar_Dstar_Sigma_Mo_Mo = -9.237024153373889e-006; V_Dstarstar_Dstar_Pi_Mo_Mo = 0.187953526065237; V_Dstarstar_Dstar_Delta_Mo_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.028326844667384; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.694168033514797; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; V_S_S_Sigma_S1_S1 = -0.003245470389696; V_S_P_Sigma_S1_S1 = 0.002830690783736; V_S_Pstar_Sigma_S1_S1 = 0.774487575744951; V_S_D_Sigma_S1_S1 = 3.993521414625140e-004; V_S_Dstar_Sigma_S1_S1 = -2.588987319712030e-005; V_S_Dstarstar_Sigma_S1_S1 = 0.884521910790386; V_P_S_Sigma_S1_S1 = -0.002830690783736; V_P_P_Sigma_S1_S1 = 0; V_P_P_Pi_S1_S1 = 0.236653338602474; V_P_Pstar_Sigma_S1_S1 = 0.002553897428119; V_P_Pstar_Pi_S1_S1 = 0; V_P_D_Sigma_S1_S1 = -1.846092707327770e-005; V_P_D_Pi_S1_S1 = 0; V_P_Dstar_Sigma_S1_S1 = 0; V_P_Dstar_Pi_S1_S1 = 0.733253021136256; V_P_Dstarstar_Sigma_S1_S1 = -2.620023741856340e-004; V_P_Dstarstar_Pi_S1_S1 = 0; V_Pstar_S_Sigma_S1_S1 = -0.774487575744951; V_Pstar_P_Sigma_S1_S1 = 0.002553897428119; V_Pstar_P_Pi_S1_S1 = 0; V_Pstar_Pstar_Sigma_S1_S1 = -0.163910250335246; V_Pstar_Pstar_Pi_S1_S1 = 0.005559292679005; V_Pstar_D_Sigma_S1_S1 = -0.253857345226486; V_Pstar_D_Pi_S1_S1 = 0; V_Pstar_Dstar_Sigma_S1_S1 = -0.015042544369712; V_Pstar_Dstar_Pi_S1_S1 = 2.400054123248870e-004; V_Pstar_Dstarstar_Sigma_S1_S1 = 0.165470867726660; V_Pstar_Dstarstar_Pi_S1_S1 = 0.986170926204977; V_D_S_Sigma_S1_S1 = 3.993521414625140e-004; V_D_P_Sigma_S1_S1 = 1.846092707327770e-005; V_D_P_Pi_S1_S1 = 0; V_D_Pstar_Sigma_S1_S1 = 0.253857345226486; V_D_Pstar_Pi_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = 4.031398347336040e-004; V_D_Dstar_Sigma_S1_S1 = -0.688230595728896; V_D_Dstar_Pi_S1_S1 = 0; V_D_Dstar_Delta_S1_S1 = 0; V_D_Dstarstar_Sigma_S1_S1 = -1.113573644460960e-004; V_D_Dstarstar_Pi_S1_S1 = 0; V_D_Dstarstar_Delta_S1_S1 = 0; V_Dstar_S_Sigma_S1_S1 = -2.588987319712030e-005; V_Dstar_P_Sigma_S1_S1 = 0; V_Dstar_P_Pi_S1_S1 = -0.733253021136256; V_Dstar_Pstar_Sigma_S1_S1 = 0.015042544369712; V_Dstar_Pstar_Pi_S1_S1 = -2.400054123248870e-004; V_Dstar_D_Sigma_S1_S1 = -0.688230595728896; V_Dstar_D_Pi_S1_S1 = 0; V_Dstar_D_Delta_S1_S1 = 0; V_Dstar_Dstar_Sigma_S1_S1 = -5.139665761237300e-004; V_Dstar_Dstar_Pi_S1_S1 = 3.919478736543890; V_Dstar_Dstar_Delta_S1_S1 = 0; V_Dstar_Dstarstar_Sigma_S1_S1 = -1.716883189794800e-004; V_Dstar_Dstarstar_Pi_S1_S1 = 2.893565099785720e-005; V_Dstar_Dstarstar_Delta_S1_S1 = 0; V_Dstarstar_S_Sigma_S1_S1 = 0.884521910790386; V_Dstarstar_P_Sigma_S1_S1 = 2.620023741856340e-004; V_Dstarstar_P_Pi_S1_S1 = 0; V_Dstarstar_Pstar_Sigma_S1_S1 = -0.165470867726660; V_Dstarstar_Pstar_Pi_S1_S1 = -0.986170926204977; V_Dstarstar_D_Sigma_S1_S1 = -1.113573644460960e-004; V_Dstarstar_D_Pi_S1_S1 = 0; V_Dstarstar_D_Delta_S1_S1 = 0; V_Dstarstar_Dstar_Sigma_S1_S1 = -1.716883189794800e-004; V_Dstarstar_Dstar_Pi_S1_S1 = 2.893565099785720e-005; V_Dstarstar_Dstar_Delta_S1_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S1 = -0.006789780908818; V_Dstarstar_Dstarstar_Pi_S1_S1 = 0.008734446735980; V_Dstarstar_Dstarstar_Delta_S1_S1 = 0; V_S_S_Sigma_S2_S2 = -0.003245470389696; V_S_P_Sigma_S2_S2 = 0.002830690783736; V_S_Pstar_Sigma_S2_S2 = 0.774487575744951; V_S_D_Sigma_S2_S2 = 3.993521414625140e-004; V_S_Dstar_Sigma_S2_S2 = -2.588987319712030e-005; V_S_Dstarstar_Sigma_S2_S2 = 0.884521910790386; V_P_S_Sigma_S2_S2 = -0.002830690783736; V_P_P_Sigma_S2_S2 = 0; V_P_P_Pi_S2_S2 = 0.236653338602474; V_P_Pstar_Sigma_S2_S2 = 0.002553897428119; V_P_Pstar_Pi_S2_S2 = 0; V_P_D_Sigma_S2_S2 = -1.846092707327770e-005; V_P_D_Pi_S2_S2 = 0; V_P_Dstar_Sigma_S2_S2 = 0; V_P_Dstar_Pi_S2_S2 = 0.733253021136256; V_P_Dstarstar_Sigma_S2_S2 = -2.620023741856340e-004; V_P_Dstarstar_Pi_S2_S2 = 0; V_Pstar_S_Sigma_S2_S2 = -0.774487575744951; V_Pstar_P_Sigma_S2_S2 = 0.002553897428119; V_Pstar_P_Pi_S2_S2 = 0; V_Pstar_Pstar_Sigma_S2_S2 = -0.163910250335246; V_Pstar_Pstar_Pi_S2_S2 = 0.005559292679005; V_Pstar_D_Sigma_S2_S2 = -0.253857345226486; V_Pstar_D_Pi_S2_S2 = 0; V_Pstar_Dstar_Sigma_S2_S2 = -0.015042544369712; V_Pstar_Dstar_Pi_S2_S2 = 2.400054123248870e-004; V_Pstar_Dstarstar_Sigma_S2_S2 = 0.165470867726660; V_Pstar_Dstarstar_Pi_S2_S2 = 0.986170926204977; V_D_S_Sigma_S2_S2 = 3.993521414625140e-004; V_D_P_Sigma_S2_S2 = 1.846092707327770e-005; V_D_P_Pi_S2_S2 = 0; V_D_Pstar_Sigma_S2_S2 = 0.253857345226486; V_D_Pstar_Pi_S2_S2 = 0; V_D_D_Sigma_S2_S2 = 0; V_D_D_Pi_S2_S2 = 0; V_D_D_Delta_S2_S2 = 4.031398347336040e-004; V_D_Dstar_Sigma_S2_S2 = -0.688230595728896; V_D_Dstar_Pi_S2_S2 = 0; V_D_Dstar_Delta_S2_S2 = 0; V_D_Dstarstar_Sigma_S2_S2 = -1.113573644460960e-004; V_D_Dstarstar_Pi_S2_S2 = 0; V_D_Dstarstar_Delta_S2_S2 = 0; V_Dstar_S_Sigma_S2_S2 = -2.588987319712030e-005; V_Dstar_P_Sigma_S2_S2 = 0; V_Dstar_P_Pi_S2_S2 = -0.733253021136256; V_Dstar_Pstar_Sigma_S2_S2 = 0.015042544369712; V_Dstar_Pstar_Pi_S2_S2 = -2.400054123248870e-004; V_Dstar_D_Sigma_S2_S2 = -0.688230595728896; V_Dstar_D_Pi_S2_S2 = 0; V_Dstar_D_Delta_S2_S2 = 0; V_Dstar_Dstar_Sigma_S2_S2 = -5.139665761237300e-004; V_Dstar_Dstar_Pi_S2_S2 = 3.919478736543890; V_Dstar_Dstar_Delta_S2_S2 = 0; V_Dstar_Dstarstar_Sigma_S2_S2 = -1.716883189794800e-004; V_Dstar_Dstarstar_Pi_S2_S2 = 2.893565099785720e-005; V_Dstar_Dstarstar_Delta_S2_S2 = 0; V_Dstarstar_S_Sigma_S2_S2 = 0.884521910790386; V_Dstarstar_P_Sigma_S2_S2 = 2.620023741856340e-004; V_Dstarstar_P_Pi_S2_S2 = 0; V_Dstarstar_Pstar_Sigma_S2_S2 = -0.165470867726660; V_Dstarstar_Pstar_Pi_S2_S2 = -0.986170926204977; V_Dstarstar_D_Sigma_S2_S2 = -1.113573644460960e-004; V_Dstarstar_D_Pi_S2_S2 = 0; V_Dstarstar_D_Delta_S2_S2 = 0; V_Dstarstar_Dstar_Sigma_S2_S2 = -1.716883189794800e-004; V_Dstarstar_Dstar_Pi_S2_S2 = 2.893565099785720e-005; V_Dstarstar_Dstar_Delta_S2_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S2 = -0.006789780908818; V_Dstarstar_Dstarstar_Pi_S2_S2 = 0.008734446735980; V_Dstarstar_Dstarstar_Delta_S2_S2 = 0; V_S_S_Sigma_S1_S2 = 0.037907667276602; V_S_P_Sigma_S1_S2 = 0; V_S_Pstar_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_Dstar_Sigma_S1_S2 = 0; V_S_Dstarstar_Sigma_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0.102740567833499; V_P_P_Pi_S1_S2 = 0; V_P_Pstar_Sigma_S1_S2 = 0; V_P_Pstar_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_Dstar_Sigma_S1_S2 = 0; V_P_Dstar_Pi_S1_S2 = 0; V_P_Dstarstar_Sigma_S1_S2 = 0; V_P_Dstarstar_Pi_S1_S2 = 0; V_Pstar_S_Sigma_S1_S2 = 0; V_Pstar_P_Sigma_S1_S2 = 0; V_Pstar_P_Pi_S1_S2 = 0; V_Pstar_Pstar_Sigma_S1_S2 = 0; V_Pstar_Pstar_Pi_S1_S2 = -0.338233767283209; V_Pstar_D_Sigma_S1_S2 = 0; V_Pstar_D_Pi_S1_S2 = 0; V_Pstar_Dstar_Sigma_S1_S2 = 0; V_Pstar_Dstar_Pi_S1_S2 = 0; V_Pstar_Dstarstar_Sigma_S1_S2 = 0; V_Pstar_Dstarstar_Pi_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_Pstar_Sigma_S1_S2 = 0; V_D_Pstar_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = -3.814862614002910e-004; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_Dstar_Sigma_S1_S2 = 0; V_D_Dstar_Pi_S1_S2 = 0; V_D_Dstar_Delta_S1_S2 = 0; V_D_Dstarstar_Sigma_S1_S2 = 0; V_D_Dstarstar_Pi_S1_S2 = 0; V_D_Dstarstar_Delta_S1_S2 = 0; V_Dstar_S_Sigma_S1_S2 = 0; V_Dstar_P_Sigma_S1_S2 = 0; V_Dstar_P_Pi_S1_S2 = 0; V_Dstar_Pstar_Sigma_S1_S2 = 0; V_Dstar_Pstar_Pi_S1_S2 = 0; V_Dstar_D_Sigma_S1_S2 = 0; V_Dstar_D_Pi_S1_S2 = 0; V_Dstar_D_Delta_S1_S2 = 0; V_Dstar_Dstar_Sigma_S1_S2 = 0; V_Dstar_Dstar_Pi_S1_S2 = 0.021218271382392; V_Dstar_Dstar_Delta_S1_S2 = 0; V_Dstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstar_Dstarstar_Pi_S1_S2 = 0; V_Dstar_Dstarstar_Delta_S1_S2 = 0; V_Dstarstar_S_Sigma_S1_S2 = 0; V_Dstarstar_P_Sigma_S1_S2 = 0; V_Dstarstar_P_Pi_S1_S2 = 0; V_Dstarstar_Pstar_Sigma_S1_S2 = 0; V_Dstarstar_Pstar_Pi_S1_S2 = 0; V_Dstarstar_D_Sigma_S1_S2 = 0; V_Dstarstar_D_Pi_S1_S2 = 0; V_Dstarstar_D_Delta_S1_S2 = 0; V_Dstarstar_Dstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstar_Pi_S1_S2 = 0; V_Dstarstar_Dstar_Delta_S1_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstarstar_Pi_S1_S2 = 0; V_Dstarstar_Dstarstar_Delta_S1_S2 = -3.838362755573080; V_S_S_Sigma_S2_S1 = 0.037907667276602; V_S_P_Sigma_S2_S1 = 0; V_S_Pstar_Sigma_S2_S1 = 0; V_S_D_Sigma_S2_S1 = 0; V_S_Dstar_Sigma_S2_S1 = 0; V_S_Dstarstar_Sigma_S2_S1 = 0; V_P_S_Sigma_S2_S1 = 0; V_P_P_Sigma_S2_S1 = 0.102740567833499; V_P_P_Pi_S2_S1 = 0; V_P_Pstar_Sigma_S2_S1 = 0; V_P_Pstar_Pi_S2_S1 = 0; V_P_D_Sigma_S2_S1 = 0; V_P_D_Pi_S2_S1 = 0; V_P_Dstar_Sigma_S2_S1 = 0; V_P_Dstar_Pi_S2_S1 = 0; V_P_Dstarstar_Sigma_S2_S1 = 0; V_P_Dstarstar_Pi_S2_S1 = 0; V_Pstar_S_Sigma_S2_S1 = 0; V_Pstar_P_Sigma_S2_S1 = 0; V_Pstar_P_Pi_S2_S1 = 0; V_Pstar_Pstar_Sigma_S2_S1 = 0; V_Pstar_Pstar_Pi_S2_S1 = -0.338233767283209; V_Pstar_D_Sigma_S2_S1 = 0; V_Pstar_D_Pi_S2_S1 = 0; V_Pstar_Dstar_Sigma_S2_S1 = 0; V_Pstar_Dstar_Pi_S2_S1 = 0; V_Pstar_Dstarstar_Sigma_S2_S1 = 0; V_Pstar_Dstarstar_Pi_S2_S1 = 0; V_D_S_Sigma_S2_S1 = 0; V_D_P_Sigma_S2_S1 = 0; V_D_P_Pi_S2_S1 = 0; V_D_Pstar_Sigma_S2_S1 = 0; V_D_Pstar_Pi_S2_S1 = 0; V_D_D_Sigma_S2_S1 = -3.814862614002910e-004; V_D_D_Pi_S2_S1 = 0; V_D_D_Delta_S2_S1 = 0; V_D_Dstar_Sigma_S2_S1 = 0; V_D_Dstar_Pi_S2_S1 = 0; V_D_Dstar_Delta_S2_S1 = 0; V_D_Dstarstar_Sigma_S2_S1 = 0; V_D_Dstarstar_Pi_S2_S1 = 0; V_D_Dstarstar_Delta_S2_S1 = 0; V_Dstar_S_Sigma_S2_S1 = 0; V_Dstar_P_Sigma_S2_S1 = 0; V_Dstar_P_Pi_S2_S1 = 0; V_Dstar_Pstar_Sigma_S2_S1 = 0; V_Dstar_Pstar_Pi_S2_S1 = 0; V_Dstar_D_Sigma_S2_S1 = 0; V_Dstar_D_Pi_S2_S1 = 0; V_Dstar_D_Delta_S2_S1 = 0; V_Dstar_Dstar_Sigma_S2_S1 = 0; V_Dstar_Dstar_Pi_S2_S1 = 0.021218271382392; V_Dstar_Dstar_Delta_S2_S1 = 0; V_Dstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstar_Dstarstar_Pi_S2_S1 = 0; V_Dstar_Dstarstar_Delta_S2_S1 = 0; V_Dstarstar_S_Sigma_S2_S1 = 0; V_Dstarstar_P_Sigma_S2_S1 = 0; V_Dstarstar_P_Pi_S2_S1 = 0; V_Dstarstar_Pstar_Sigma_S2_S1 = 0; V_Dstarstar_Pstar_Pi_S2_S1 = 0; V_Dstarstar_D_Sigma_S2_S1 = 0; V_Dstarstar_D_Pi_S2_S1 = 0; V_Dstarstar_D_Delta_S2_S1 = 0; V_Dstarstar_Dstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstar_Pi_S2_S1 = 0; V_Dstarstar_Dstar_Delta_S2_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstarstar_Pi_S2_S1 = 0; V_Dstarstar_Dstarstar_Delta_S2_S1 = -3.838362755573080; //Yu He: H-passivate parameters V_S_S_Sigma_H_Mo = 0; V_S_Pstar_Sigma_H_Mo = 0; V_S_P_Sigma_H_Mo = 0; V_S_Dstarstar_Sigma_H_Mo = 0; V_S_Dstar_Sigma_H_Mo = 0; V_S_D_Sigma_H_Mo = 0; V_S_S_Sigma_H_S = 0; V_S_Pstar_Sigma_H_S = 0; V_S_P_Sigma_H_S = 0; V_S_Dstarstar_Sigma_H_S = 0; V_S_Dstar_Sigma_H_S = 0; V_S_D_Sigma_H_S = 0; } group param_strain_GGA_YaohuaTan{ param_new = "param_strain_GGA_YaohuaTan"; // notice: use a_dichalcogenide = 0.318;c_dichalcogenide = 1.248;u_dichalcogenide = 0.312 for unstrained MoS2; VBO = 0; a_dichalcogenide = 0.318; u_dichalcogenide = 0.312; c_dichalcogenide = 1.248; ratio = ( (MoS2:Lattice:u_dichalcogenide)/(MoS2:Lattice:a_dichalcogenide) - u_dichalcogenide/a_dichalcogenide) / (u_dichalcogenide/a_dichalcogenide); Strain_E_S_Mo = 0.919990447016443; Strain_E_Dz2_Mo = 2.329477085819790; Strain_E_Dxzstar_Mo = 1.116266979266250; Strain_E_Dyzstar_Mo = 1.116266979266250; Strain_E_Dxystarstar_Mo = -0.611839400350682; Strain_E_Dx2~y2starstar_Mo = -0.611839400350682; Strain_E_Pz_Mo = 1.138498898335590; Strain_E_Pxstar_Mo = 1.057495746970060; Strain_E_Pystar_Mo = 1.057495746970060; Strain_E_S_S1 = 2.123897802656110; Strain_E_Pz_S1 = 0.717321321457709; Strain_E_Pxstar_S1 = 0.208863515611519; Strain_E_Pystar_S1 = 0.208863515611519; Strain_E_Dz2_S1 = 0; Strain_E_Dxzstar_S1 = 0; Strain_E_Dyzstar_S1 = 0; Strain_E_Dxystarstar_S1 = 0; Strain_E_Dx2~y2starstar_S1 = 0; Strain_V_S_S_Sigma_Mo_S1 = 1.766352256474280; Strain_V_S_P_Sigma_Mo_S1 = 0.517290359310820; Strain_V_S_Pstar_Sigma_Mo_S1 = -0.137445896152514; Strain_V_S_D_Sigma_Mo_S1 = 0; Strain_V_S_Dstar_Sigma_Mo_S1 = 0; Strain_V_S_Dstarstar_Sigma_Mo_S1 = 0; Strain_V_P_S_Sigma_Mo_S1 = 0.760764448185416; Strain_V_P_P_Sigma_Mo_S1 = 0.569131783083389; Strain_V_P_P_Pi_Mo_S1 = 0; Strain_V_P_Pstar_Sigma_Mo_S1 = 0.342539079760673; Strain_V_P_Pstar_Pi_Mo_S1 = 0; Strain_V_P_D_Sigma_Mo_S1 = 0; Strain_V_P_D_Pi_Mo_S1 = 0; Strain_V_P_Dstar_Sigma_Mo_S1 = 0; Strain_V_P_Dstar_Pi_Mo_S1 = 0; Strain_V_P_Dstarstar_Sigma_Mo_S1 = 0; Strain_V_P_Dstarstar_Pi_Mo_S1 = 0; Strain_V_Pstar_S_Sigma_Mo_S1 = 2.446661699610600; Strain_V_Pstar_P_Sigma_Mo_S1 = 0.522740359016330; Strain_V_Pstar_P_Pi_Mo_S1 = 0; Strain_V_Pstar_Pstar_Sigma_Mo_S1 = 1.077190474601670; Strain_V_Pstar_Pstar_Pi_Mo_S1 = 0.700809495632009; Strain_V_Pstar_D_Sigma_Mo_S1 = 0; Strain_V_Pstar_D_Pi_Mo_S1 = 0; Strain_V_Pstar_Dstar_Sigma_Mo_S1 = 0; Strain_V_Pstar_Dstar_Pi_Mo_S1 = 0; Strain_V_Pstar_Dstarstar_Sigma_Mo_S1 = 0; Strain_V_Pstar_Dstarstar_Pi_Mo_S1 = 0; Strain_V_D_S_Sigma_Mo_S1 = 1.901145166182430; Strain_V_D_P_Sigma_Mo_S1 = 0; Strain_V_D_P_Pi_Mo_S1 = 1.171275955192720; Strain_V_D_Pstar_Sigma_Mo_S1 = 0; Strain_V_D_Pstar_Pi_Mo_S1 = 3.147322822240670; Strain_V_D_D_Sigma_Mo_S1 = 0; Strain_V_D_D_Pi_Mo_S1 = 0; Strain_V_D_D_Delta_Mo_S1 = 0; Strain_V_D_Dstar_Sigma_Mo_S1 = 0; Strain_V_D_Dstar_Pi_Mo_S1 = 0; Strain_V_D_Dstar_Delta_Mo_S1 = 0; Strain_V_D_Dstarstar_Sigma_Mo_S1 = 0; Strain_V_D_Dstarstar_Pi_Mo_S1 = 0; Strain_V_D_Dstarstar_Delta_Mo_S1 = 0; Strain_V_Dstar_S_Sigma_Mo_S1 = 0.801777024553151; Strain_V_Dstar_P_Sigma_Mo_S1 = 2.218618392774620; Strain_V_Dstar_P_Pi_Mo_S1 = 0; Strain_V_Dstar_Pstar_Sigma_Mo_S1 = 2.468443086090170; Strain_V_Dstar_Pstar_Pi_Mo_S1 = 0.026683447388732; Strain_V_Dstar_D_Sigma_Mo_S1 = 0; Strain_V_Dstar_D_Pi_Mo_S1 = 0; Strain_V_Dstar_D_Delta_Mo_S1 = 0; Strain_V_Dstar_Dstar_Sigma_Mo_S1 = 0; Strain_V_Dstar_Dstar_Pi_Mo_S1 = 0; Strain_V_Dstar_Dstar_Delta_Mo_S1 = 0; Strain_V_Dstar_Dstarstar_Sigma_Mo_S1 = 0; Strain_V_Dstar_Dstarstar_Pi_Mo_S1 = 0; Strain_V_Dstar_Dstarstar_Delta_Mo_S1 = 0; Strain_V_Dstarstar_S_Sigma_Mo_S1 = 1.779776029282600; Strain_V_Dstarstar_P_Sigma_Mo_S1 = 0.495400642030719; Strain_V_Dstarstar_P_Pi_Mo_S1 = 0; Strain_V_Dstarstar_Pstar_Sigma_Mo_S1 = -1.401171973192840; Strain_V_Dstarstar_Pstar_Pi_Mo_S1 = 1.118442782729570; Strain_V_Dstarstar_D_Sigma_Mo_S1 = 0; Strain_V_Dstarstar_D_Pi_Mo_S1 = 0; Strain_V_Dstarstar_D_Delta_Mo_S1 = 0; Strain_V_Dstarstar_Dstar_Sigma_Mo_S1 = 0; Strain_V_Dstarstar_Dstar_Pi_Mo_S1 = 0; Strain_V_Dstarstar_Dstar_Delta_Mo_S1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Mo_S1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0; Strain_V_S_S_Sigma_S1_Mo = 1.766352256474280; Strain_V_S_P_Sigma_S1_Mo = -0.760764448185416; Strain_V_S_Pstar_Sigma_S1_Mo = -2.446661699610600; Strain_V_S_D_Sigma_S1_Mo = 1.901145166182430; Strain_V_S_Dstar_Sigma_S1_Mo = 0.801777024553151; Strain_V_S_Dstarstar_Sigma_S1_Mo = 1.779776029282600; Strain_V_P_S_Sigma_S1_Mo = -0.760764448185416; Strain_V_P_P_Sigma_S1_Mo = 0.569131783083389; Strain_V_P_P_Pi_S1_Mo = 0; Strain_V_P_Pstar_Sigma_S1_Mo = 0.522740359016330; Strain_V_P_Pstar_Pi_S1_Mo = 0; Strain_V_P_D_Sigma_S1_Mo = 0; Strain_V_P_D_Pi_S1_Mo = -1.171275955192720; Strain_V_P_Dstar_Sigma_S1_Mo = -2.218618392774620; Strain_V_P_Dstar_Pi_S1_Mo = 0; Strain_V_P_Dstarstar_Sigma_S1_Mo = -0.495400642030719; Strain_V_P_Dstarstar_Pi_S1_Mo = 0; Strain_V_Pstar_S_Sigma_S1_Mo = 0.137445896152514; Strain_V_Pstar_P_Sigma_S1_Mo = 0.342539079760673; Strain_V_Pstar_P_Pi_S1_Mo = 0; Strain_V_Pstar_Pstar_Sigma_S1_Mo = 1.077190474601670; Strain_V_Pstar_Pstar_Pi_S1_Mo = 0.700809495632009; Strain_V_Pstar_D_Sigma_S1_Mo = 0; Strain_V_Pstar_D_Pi_S1_Mo = -3.147322822240670; Strain_V_Pstar_Dstar_Sigma_S1_Mo = -2.468443086090170; Strain_V_Pstar_Dstar_Pi_S1_Mo = -0.026683447388732; Strain_V_Pstar_Dstarstar_Sigma_S1_Mo = 1.401171973192840; Strain_V_Pstar_Dstarstar_Pi_S1_Mo = -1.118442782729570; Strain_V_D_S_Sigma_S1_Mo = 1.901145166182430; Strain_V_D_P_Sigma_S1_Mo = 0; Strain_V_D_P_Pi_S1_Mo = 0; Strain_V_D_Pstar_Sigma_S1_Mo = 0; Strain_V_D_Pstar_Pi_S1_Mo = 0; Strain_V_D_D_Sigma_S1_Mo = 0; Strain_V_D_D_Pi_S1_Mo = 0; Strain_V_D_D_Delta_S1_Mo = 0; Strain_V_D_Dstar_Sigma_S1_Mo = 0; Strain_V_D_Dstar_Pi_S1_Mo = 0; Strain_V_D_Dstar_Delta_S1_Mo = 0; Strain_V_D_Dstarstar_Sigma_S1_Mo = 0; Strain_V_D_Dstarstar_Pi_S1_Mo = 0; Strain_V_D_Dstarstar_Delta_S1_Mo = 0; Strain_V_Dstar_S_Sigma_S1_Mo = 0; Strain_V_Dstar_P_Sigma_S1_Mo = 0; Strain_V_Dstar_P_Pi_S1_Mo = 0; Strain_V_Dstar_Pstar_Sigma_S1_Mo = 0; Strain_V_Dstar_Pstar_Pi_S1_Mo = 0; Strain_V_Dstar_D_Sigma_S1_Mo = 0; Strain_V_Dstar_D_Pi_S1_Mo = 0; Strain_V_Dstar_D_Delta_S1_Mo = 0; Strain_V_Dstar_Dstar_Sigma_S1_Mo = 0; Strain_V_Dstar_Dstar_Pi_S1_Mo = 0; Strain_V_Dstar_Dstar_Delta_S1_Mo = 0; Strain_V_Dstar_Dstarstar_Sigma_S1_Mo = 0; Strain_V_Dstar_Dstarstar_Pi_S1_Mo = 0; Strain_V_Dstar_Dstarstar_Delta_S1_Mo = 0; Strain_V_Dstarstar_S_Sigma_S1_Mo = 0; Strain_V_Dstarstar_P_Sigma_S1_Mo = 0; Strain_V_Dstarstar_P_Pi_S1_Mo = 0; Strain_V_Dstarstar_Pstar_Sigma_S1_Mo = 0; Strain_V_Dstarstar_Pstar_Pi_S1_Mo = 0; Strain_V_Dstarstar_D_Sigma_S1_Mo = 0; Strain_V_Dstarstar_D_Pi_S1_Mo = 0; Strain_V_Dstarstar_D_Delta_S1_Mo = 0; Strain_V_Dstarstar_Dstar_Sigma_S1_Mo = 0; Strain_V_Dstarstar_Dstar_Pi_S1_Mo = 0; Strain_V_Dstarstar_Dstar_Delta_S1_Mo = 0; Strain_V_Dstarstar_Dstarstar_Sigma_S1_Mo = 0; Strain_V_Dstarstar_Dstarstar_Pi_S1_Mo = 0; Strain_V_Dstarstar_Dstarstar_Delta_S1_Mo = 0; Strain_V_S_S_Sigma_Mo_Mo = 1.253527984834590; Strain_V_S_P_Sigma_Mo_Mo = 0; Strain_V_S_Pstar_Sigma_Mo_Mo = 1.164942657629150; Strain_V_S_D_Sigma_Mo_Mo = 0.798986617629767; Strain_V_S_Dstar_Sigma_Mo_Mo = 0; Strain_V_S_Dstarstar_Sigma_Mo_Mo = 1.260400988291490; Strain_V_P_S_Sigma_Mo_Mo = 0; Strain_V_P_P_Sigma_Mo_Mo = 0; Strain_V_P_P_Pi_Mo_Mo = 0.666246926522241; Strain_V_P_Pstar_Sigma_Mo_Mo = 0; Strain_V_P_Pstar_Pi_Mo_Mo = 0; Strain_V_P_D_Sigma_Mo_Mo = 0; Strain_V_P_D_Pi_Mo_Mo = 0; Strain_V_P_Dstar_Sigma_Mo_Mo = 0; Strain_V_P_Dstar_Pi_Mo_Mo = 0.493381338850359; Strain_V_P_Dstarstar_Sigma_Mo_Mo = 0; Strain_V_P_Dstarstar_Pi_Mo_Mo = 0; Strain_V_Pstar_S_Sigma_Mo_Mo = -1.164942657629150; Strain_V_Pstar_P_Sigma_Mo_Mo = 0; Strain_V_Pstar_P_Pi_Mo_Mo = 0; Strain_V_Pstar_Pstar_Sigma_Mo_Mo = 0.810296411315232; Strain_V_Pstar_Pstar_Pi_Mo_Mo = 0.987620373204546; Strain_V_Pstar_D_Sigma_Mo_Mo = -0.775766757661436; Strain_V_Pstar_D_Pi_Mo_Mo = 0; Strain_V_Pstar_Dstar_Sigma_Mo_Mo = 0; Strain_V_Pstar_Dstar_Pi_Mo_Mo = 0; Strain_V_Pstar_Dstarstar_Sigma_Mo_Mo = 0.371918255162163; Strain_V_Pstar_Dstarstar_Pi_Mo_Mo = 0.399853016463595; Strain_V_D_S_Sigma_Mo_Mo = 0.798986617629767; Strain_V_D_P_Sigma_Mo_Mo = 0; Strain_V_D_P_Pi_Mo_Mo = 0; Strain_V_D_Pstar_Sigma_Mo_Mo = 0.775766757661436; Strain_V_D_Pstar_Pi_Mo_Mo = 0; Strain_V_D_D_Sigma_Mo_Mo = 0; Strain_V_D_D_Pi_Mo_Mo = 0; Strain_V_D_D_Delta_Mo_Mo = 2.432570705675410; Strain_V_D_Dstar_Sigma_Mo_Mo = 0; Strain_V_D_Dstar_Pi_Mo_Mo = 0; Strain_V_D_Dstar_Delta_Mo_Mo = 0; Strain_V_D_Dstarstar_Sigma_Mo_Mo = -2.049532700291620; Strain_V_D_Dstarstar_Pi_Mo_Mo = 0; Strain_V_D_Dstarstar_Delta_Mo_Mo = 0; Strain_V_Dstar_S_Sigma_Mo_Mo = 0; Strain_V_Dstar_P_Sigma_Mo_Mo = 0; Strain_V_Dstar_P_Pi_Mo_Mo = -0.493381338850359; Strain_V_Dstar_Pstar_Sigma_Mo_Mo = 0; Strain_V_Dstar_Pstar_Pi_Mo_Mo = 0; Strain_V_Dstar_D_Sigma_Mo_Mo = 0; Strain_V_Dstar_D_Pi_Mo_Mo = 0; Strain_V_Dstar_D_Delta_Mo_Mo = 0; Strain_V_Dstar_Dstar_Sigma_Mo_Mo = 0; Strain_V_Dstar_Dstar_Pi_Mo_Mo = 1.168044057808300; Strain_V_Dstar_Dstar_Delta_Mo_Mo = -0.361616808404706; Strain_V_Dstar_Dstarstar_Sigma_Mo_Mo = 0; Strain_V_Dstar_Dstarstar_Pi_Mo_Mo = 0; Strain_V_Dstar_Dstarstar_Delta_Mo_Mo = 0; Strain_V_Dstarstar_S_Sigma_Mo_Mo = 1.260400988291490; Strain_V_Dstarstar_P_Sigma_Mo_Mo = 0; Strain_V_Dstarstar_P_Pi_Mo_Mo = 0; Strain_V_Dstarstar_Pstar_Sigma_Mo_Mo = -0.371918255162163; Strain_V_Dstarstar_Pstar_Pi_Mo_Mo = -0.399853016463595; Strain_V_Dstarstar_D_Sigma_Mo_Mo = -2.049532700291620; Strain_V_Dstarstar_D_Pi_Mo_Mo = 0; Strain_V_Dstarstar_D_Delta_Mo_Mo = 0; Strain_V_Dstarstar_Dstar_Sigma_Mo_Mo = 0; Strain_V_Dstarstar_Dstar_Pi_Mo_Mo = 0; Strain_V_Dstarstar_Dstar_Delta_Mo_Mo = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -1.193548593587850; Strain_V_Dstarstar_Dstarstar_Pi_Mo_Mo = 1.593563494686540; Strain_V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; Strain_V_S_S_Sigma_S1_S1 = 2.025583725624030; Strain_V_S_P_Sigma_S1_S1 = 0; Strain_V_S_Pstar_Sigma_S1_S1 = 0.691967234726054; Strain_V_S_D_Sigma_S1_S1 = 0; Strain_V_S_Dstar_Sigma_S1_S1 = 0; Strain_V_S_Dstarstar_Sigma_S1_S1 = 0; Strain_V_P_S_Sigma_S1_S1 = 0; Strain_V_P_P_Sigma_S1_S1 = 1; Strain_V_P_P_Pi_S1_S1 = -1.496453532172550; Strain_V_P_Pstar_Sigma_S1_S1 = 0; Strain_V_P_Pstar_Pi_S1_S1 = 0; Strain_V_P_D_Sigma_S1_S1 = 0; Strain_V_P_D_Pi_S1_S1 = 0; Strain_V_P_Dstar_Sigma_S1_S1 = 0; Strain_V_P_Dstar_Pi_S1_S1 = 0; Strain_V_P_Dstarstar_Sigma_S1_S1 = 0; Strain_V_P_Dstarstar_Pi_S1_S1 = 0; Strain_V_Pstar_S_Sigma_S1_S1 = -0.691967234726054; Strain_V_Pstar_P_Sigma_S1_S1 = 0; Strain_V_Pstar_P_Pi_S1_S1 = 0; Strain_V_Pstar_Pstar_Sigma_S1_S1 = 1.500627172384630; Strain_V_Pstar_Pstar_Pi_S1_S1 = 0.219755957704779; Strain_V_Pstar_D_Sigma_S1_S1 = 0; Strain_V_Pstar_D_Pi_S1_S1 = 0; Strain_V_Pstar_Dstar_Sigma_S1_S1 = 0; Strain_V_Pstar_Dstar_Pi_S1_S1 = 0; Strain_V_Pstar_Dstarstar_Sigma_S1_S1 = 0; Strain_V_Pstar_Dstarstar_Pi_S1_S1 = 0; Strain_V_D_S_Sigma_S1_S1 = 0; Strain_V_D_P_Sigma_S1_S1 = 0; Strain_V_D_P_Pi_S1_S1 = 0; Strain_V_D_Pstar_Sigma_S1_S1 = 0; Strain_V_D_Pstar_Pi_S1_S1 = 0; Strain_V_D_D_Sigma_S1_S1 = 0; Strain_V_D_D_Pi_S1_S1 = 0; Strain_V_D_D_Delta_S1_S1 = 0; Strain_V_D_Dstar_Sigma_S1_S1 = 0; Strain_V_D_Dstar_Pi_S1_S1 = 0; Strain_V_D_Dstar_Delta_S1_S1 = 0; Strain_V_D_Dstarstar_Sigma_S1_S1 = 0; Strain_V_D_Dstarstar_Pi_S1_S1 = 0; Strain_V_D_Dstarstar_Delta_S1_S1 = 0; Strain_V_Dstar_S_Sigma_S1_S1 = 0; Strain_V_Dstar_P_Sigma_S1_S1 = 0; Strain_V_Dstar_P_Pi_S1_S1 = 0; Strain_V_Dstar_Pstar_Sigma_S1_S1 = 0; Strain_V_Dstar_Pstar_Pi_S1_S1 = 0; Strain_V_Dstar_D_Sigma_S1_S1 = 0; Strain_V_Dstar_D_Pi_S1_S1 = 0; Strain_V_Dstar_D_Delta_S1_S1 = 0; Strain_V_Dstar_Dstar_Sigma_S1_S1 = 0; Strain_V_Dstar_Dstar_Pi_S1_S1 = 0; Strain_V_Dstar_Dstar_Delta_S1_S1 = 0; Strain_V_Dstar_Dstarstar_Sigma_S1_S1 = 0; Strain_V_Dstar_Dstarstar_Pi_S1_S1 = 0; Strain_V_Dstar_Dstarstar_Delta_S1_S1 = 0; Strain_V_Dstarstar_S_Sigma_S1_S1 = 0; Strain_V_Dstarstar_P_Sigma_S1_S1 = 0; Strain_V_Dstarstar_P_Pi_S1_S1 = 0; Strain_V_Dstarstar_Pstar_Sigma_S1_S1 = 0; Strain_V_Dstarstar_Pstar_Pi_S1_S1 = 0; Strain_V_Dstarstar_D_Sigma_S1_S1 = 0; Strain_V_Dstarstar_D_Pi_S1_S1 = 0; Strain_V_Dstarstar_D_Delta_S1_S1 = 0; Strain_V_Dstarstar_Dstar_Sigma_S1_S1 = 0; Strain_V_Dstarstar_Dstar_Pi_S1_S1 = 0; Strain_V_Dstarstar_Dstar_Delta_S1_S1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_S1_S1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_S1_S1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_S1_S1 = 0; Strain_V_S_S_Sigma_S1_S2 = 1.954507568144540; Strain_V_S_P_Sigma_S1_S2 = 0; Strain_V_S_Pstar_Sigma_S1_S2 = 0; Strain_V_S_D_Sigma_S1_S2 = 0; Strain_V_S_Dstar_Sigma_S1_S2 = 0; Strain_V_S_Dstarstar_Sigma_S1_S2 = 0; Strain_V_P_S_Sigma_S1_S2 = 0; Strain_V_P_P_Sigma_S1_S2 = 0.432658046394918; Strain_V_P_P_Pi_S1_S2 = 0; Strain_V_P_Pstar_Sigma_S1_S2 = 0; Strain_V_P_Pstar_Pi_S1_S2 = 0; Strain_V_P_D_Sigma_S1_S2 = 0; Strain_V_P_D_Pi_S1_S2 = 0; Strain_V_P_Dstar_Sigma_S1_S2 = 0; Strain_V_P_Dstar_Pi_S1_S2 = 0; Strain_V_P_Dstarstar_Sigma_S1_S2 = 0; Strain_V_P_Dstarstar_Pi_S1_S2 = 0; Strain_V_Pstar_S_Sigma_S1_S2 = 0; Strain_V_Pstar_P_Sigma_S1_S2 = 0; Strain_V_Pstar_P_Pi_S1_S2 = 0; Strain_V_Pstar_Pstar_Sigma_S1_S2 = 0; Strain_V_Pstar_Pstar_Pi_S1_S2 = 0.761910991408455; Strain_V_Pstar_D_Sigma_S1_S2 = 0; Strain_V_Pstar_D_Pi_S1_S2 = 0; Strain_V_Pstar_Dstar_Sigma_S1_S2 = 0; Strain_V_Pstar_Dstar_Pi_S1_S2 = 0; Strain_V_Pstar_Dstarstar_Sigma_S1_S2 = 0; Strain_V_Pstar_Dstarstar_Pi_S1_S2 = 0; Strain_V_D_S_Sigma_S1_S2 = 0; Strain_V_D_P_Sigma_S1_S2 = 0; Strain_V_D_P_Pi_S1_S2 = 0; Strain_V_D_Pstar_Sigma_S1_S2 = 0; Strain_V_D_Pstar_Pi_S1_S2 = 0; Strain_V_D_D_Sigma_S1_S2 = 0; Strain_V_D_D_Pi_S1_S2 = 0; Strain_V_D_D_Delta_S1_S2 = 0; Strain_V_D_Dstar_Sigma_S1_S2 = 0; Strain_V_D_Dstar_Pi_S1_S2 = 0; Strain_V_D_Dstar_Delta_S1_S2 = 0; Strain_V_D_Dstarstar_Sigma_S1_S2 = 0; Strain_V_D_Dstarstar_Pi_S1_S2 = 0; Strain_V_D_Dstarstar_Delta_S1_S2 = 0; Strain_V_Dstar_S_Sigma_S1_S2 = 0; Strain_V_Dstar_P_Sigma_S1_S2 = 0; Strain_V_Dstar_P_Pi_S1_S2 = 0; Strain_V_Dstar_Pstar_Sigma_S1_S2 = 0; Strain_V_Dstar_Pstar_Pi_S1_S2 = 0; Strain_V_Dstar_D_Sigma_S1_S2 = 0; Strain_V_Dstar_D_Pi_S1_S2 = 0; Strain_V_Dstar_D_Delta_S1_S2 = 0; Strain_V_Dstar_Dstar_Sigma_S1_S2 = 0; Strain_V_Dstar_Dstar_Pi_S1_S2 = 0; Strain_V_Dstar_Dstar_Delta_S1_S2 = 0; Strain_V_Dstar_Dstarstar_Sigma_S1_S2 = 0; Strain_V_Dstar_Dstarstar_Pi_S1_S2 = 0; Strain_V_Dstar_Dstarstar_Delta_S1_S2 = 0; Strain_V_Dstarstar_S_Sigma_S1_S2 = 0; Strain_V_Dstarstar_P_Sigma_S1_S2 = 0; Strain_V_Dstarstar_P_Pi_S1_S2 = 0; Strain_V_Dstarstar_Pstar_Sigma_S1_S2 = 0; Strain_V_Dstarstar_Pstar_Pi_S1_S2 = 0; Strain_V_Dstarstar_D_Sigma_S1_S2 = 0; Strain_V_Dstarstar_D_Pi_S1_S2 = 0; Strain_V_Dstarstar_D_Delta_S1_S2 = 0; Strain_V_Dstarstar_Dstar_Sigma_S1_S2 = 0; Strain_V_Dstarstar_Dstar_Pi_S1_S2 = 0; Strain_V_Dstarstar_Dstar_Delta_S1_S2 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0; Strain_V_Dstarstar_Dstarstar_Pi_S1_S2 = 0; Strain_V_Dstarstar_Dstarstar_Delta_S1_S2 = 0; Strain_V_S_S_Sigma_S2_S1 = 1.954507568144540; Strain_V_S_P_Sigma_S2_S1 = 0; Strain_V_S_Pstar_Sigma_S2_S1 = 0; Strain_V_S_D_Sigma_S2_S1 = 0; Strain_V_S_Dstar_Sigma_S2_S1 = 0; Strain_V_S_Dstarstar_Sigma_S2_S1 = 0; Strain_V_P_S_Sigma_S2_S1 = 0; Strain_V_P_P_Sigma_S2_S1 = 0.432658046394918; Strain_V_P_P_Pi_S2_S1 = 0; Strain_V_P_Pstar_Sigma_S2_S1 = 0; Strain_V_P_Pstar_Pi_S2_S1 = 0; Strain_V_P_D_Sigma_S2_S1 = 0; Strain_V_P_D_Pi_S2_S1 = 0; Strain_V_P_Dstar_Sigma_S2_S1 = 0; Strain_V_P_Dstar_Pi_S2_S1 = 0; Strain_V_P_Dstarstar_Sigma_S2_S1 = 0; Strain_V_P_Dstarstar_Pi_S2_S1 = 0; Strain_V_Pstar_S_Sigma_S2_S1 = 0; Strain_V_Pstar_P_Sigma_S2_S1 = 0; Strain_V_Pstar_P_Pi_S2_S1 = 0; Strain_V_Pstar_Pstar_Sigma_S2_S1 = 0; Strain_V_Pstar_Pstar_Pi_S2_S1 = 0.761910991408455; Strain_V_Pstar_D_Sigma_S2_S1 = 0; Strain_V_Pstar_D_Pi_S2_S1 = 0; Strain_V_Pstar_Dstar_Sigma_S2_S1 = 0; Strain_V_Pstar_Dstar_Pi_S2_S1 = 0; Strain_V_Pstar_Dstarstar_Sigma_S2_S1 = 0; Strain_V_Pstar_Dstarstar_Pi_S2_S1 = 0; Strain_V_D_S_Sigma_S2_S1 = 0; Strain_V_D_P_Sigma_S2_S1 = 0; Strain_V_D_P_Pi_S2_S1 = 0; Strain_V_D_Pstar_Sigma_S2_S1 = 0; Strain_V_D_Pstar_Pi_S2_S1 = 0; Strain_V_D_D_Sigma_S2_S1 = 0; Strain_V_D_D_Pi_S2_S1 = 0; Strain_V_D_D_Delta_S2_S1 = 0; Strain_V_D_Dstar_Sigma_S2_S1 = 0; Strain_V_D_Dstar_Pi_S2_S1 = 0; Strain_V_D_Dstar_Delta_S2_S1 = 0; Strain_V_D_Dstarstar_Sigma_S2_S1 = 0; Strain_V_D_Dstarstar_Pi_S2_S1 = 0; Strain_V_D_Dstarstar_Delta_S2_S1 = 0; Strain_V_Dstar_S_Sigma_S2_S1 = 0; Strain_V_Dstar_P_Sigma_S2_S1 = 0; Strain_V_Dstar_P_Pi_S2_S1 = 0; Strain_V_Dstar_Pstar_Sigma_S2_S1 = 0; Strain_V_Dstar_Pstar_Pi_S2_S1 = 0; Strain_V_Dstar_D_Sigma_S2_S1 = 0; Strain_V_Dstar_D_Pi_S2_S1 = 0; Strain_V_Dstar_D_Delta_S2_S1 = 0; Strain_V_Dstar_Dstar_Sigma_S2_S1 = 0; Strain_V_Dstar_Dstar_Pi_S2_S1 = 0; Strain_V_Dstar_Dstar_Delta_S2_S1 = 0; Strain_V_Dstar_Dstarstar_Sigma_S2_S1 = 0; Strain_V_Dstar_Dstarstar_Pi_S2_S1 = 0; Strain_V_Dstar_Dstarstar_Delta_S2_S1 = 0; Strain_V_Dstarstar_S_Sigma_S2_S1 = 0; Strain_V_Dstarstar_P_Sigma_S2_S1 = 0; Strain_V_Dstarstar_P_Pi_S2_S1 = 0; Strain_V_Dstarstar_Pstar_Sigma_S2_S1 = 0; Strain_V_Dstarstar_Pstar_Pi_S2_S1 = 0; Strain_V_Dstarstar_D_Sigma_S2_S1 = 0; Strain_V_Dstarstar_D_Pi_S2_S1 = 0; Strain_V_Dstarstar_D_Delta_S2_S1 = 0; Strain_V_Dstarstar_Dstar_Sigma_S2_S1 = 0; Strain_V_Dstarstar_Dstar_Pi_S2_S1 = 0; Strain_V_Dstarstar_Dstar_Delta_S2_S1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_S2_S1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_S2_S1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_S2_S1 = 0; Strain_V_S_S_Sigma_S2_S3 = 1; Strain_V_S_P_Sigma_S2_S3 = 1; Strain_V_S_Pstar_Sigma_S2_S3 = 1; Strain_V_S_D_Sigma_S2_S3 = 0; Strain_V_S_Dstar_Sigma_S2_S3 = 0; Strain_V_S_Dstarstar_Sigma_S2_S3 = 0; Strain_V_P_S_Sigma_S2_S3 = -1; Strain_V_P_P_Sigma_S2_S3 = 1; Strain_V_P_P_Pi_S2_S3 = 0; Strain_V_P_Pstar_Sigma_S2_S3 = 1; Strain_V_P_Pstar_Pi_S2_S3 = 0; Strain_V_P_D_Sigma_S2_S3 = 0; Strain_V_P_D_Pi_S2_S3 = 0; Strain_V_P_Dstar_Sigma_S2_S3 = 0; Strain_V_P_Dstar_Pi_S2_S3 = 0; Strain_V_P_Dstarstar_Sigma_S2_S3 = 0; Strain_V_P_Dstarstar_Pi_S2_S3 = 0; Strain_V_Pstar_S_Sigma_S2_S3 = -1; Strain_V_Pstar_P_Sigma_S2_S3 = 1; Strain_V_Pstar_P_Pi_S2_S3 = 0; Strain_V_Pstar_Pstar_Sigma_S2_S3 = 1; Strain_V_Pstar_Pstar_Pi_S2_S3 = 1; Strain_V_Pstar_D_Sigma_S2_S3 = 0; Strain_V_Pstar_D_Pi_S2_S3 = 0; Strain_V_Pstar_Dstar_Sigma_S2_S3 = 0; Strain_V_Pstar_Dstar_Pi_S2_S3 = 0; Strain_V_Pstar_Dstarstar_Sigma_S2_S3 = 0; Strain_V_Pstar_Dstarstar_Pi_S2_S3 = 0; Strain_V_D_S_Sigma_S2_S3 = 0; Strain_V_D_P_Sigma_S2_S3 = 0; Strain_V_D_P_Pi_S2_S3 = 0; Strain_V_D_Pstar_Sigma_S2_S3 = 0; Strain_V_D_Pstar_Pi_S2_S3 = 0; Strain_V_D_D_Sigma_S2_S3 = 0; Strain_V_D_D_Pi_S2_S3 = 0; Strain_V_D_D_Delta_S2_S3 = 0; Strain_V_D_Dstar_Sigma_S2_S3 = 0; Strain_V_D_Dstar_Pi_S2_S3 = 0; Strain_V_D_Dstar_Delta_S2_S3 = 0; Strain_V_D_Dstarstar_Sigma_S2_S3 = 0; Strain_V_D_Dstarstar_Pi_S2_S3 = 0; Strain_V_D_Dstarstar_Delta_S2_S3 = 0; Strain_V_Dstar_S_Sigma_S2_S3 = 0; Strain_V_Dstar_P_Sigma_S2_S3 = 0; Strain_V_Dstar_P_Pi_S2_S3 = 0; Strain_V_Dstar_Pstar_Sigma_S2_S3 = 0; Strain_V_Dstar_Pstar_Pi_S2_S3 = 0; Strain_V_Dstar_D_Sigma_S2_S3 = 0; Strain_V_Dstar_D_Pi_S2_S3 = 0; Strain_V_Dstar_D_Delta_S2_S3 = 0; Strain_V_Dstar_Dstar_Sigma_S2_S3 = 0; Strain_V_Dstar_Dstar_Pi_S2_S3 = 0; Strain_V_Dstar_Dstar_Delta_S2_S3 = 0; Strain_V_Dstar_Dstarstar_Sigma_S2_S3 = 0; Strain_V_Dstar_Dstarstar_Pi_S2_S3 = 0; Strain_V_Dstar_Dstarstar_Delta_S2_S3 = 0; Strain_V_Dstarstar_S_Sigma_S2_S3 = 0; Strain_V_Dstarstar_P_Sigma_S2_S3 = 0; Strain_V_Dstarstar_P_Pi_S2_S3 = 0; Strain_V_Dstarstar_Pstar_Sigma_S2_S3 = 0; Strain_V_Dstarstar_Pstar_Pi_S2_S3 = 0; Strain_V_Dstarstar_D_Sigma_S2_S3 = 0; Strain_V_Dstarstar_D_Pi_S2_S3 = 0; Strain_V_Dstarstar_D_Delta_S2_S3 = 0; Strain_V_Dstarstar_Dstar_Sigma_S2_S3 = 0; Strain_V_Dstarstar_Dstar_Pi_S2_S3 = 0; Strain_V_Dstarstar_Dstar_Delta_S2_S3 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_S2_S3 = 0; Strain_V_Dstarstar_Dstarstar_Pi_S2_S3 = 0; Strain_V_Dstarstar_Dstarstar_Delta_S2_S3 = 0; Strain_V_S_S_Sigma_S3_S2 = 1; Strain_V_S_P_Sigma_S3_S2 = 1; Strain_V_S_Pstar_Sigma_S3_S2 = 1; Strain_V_S_D_Sigma_S3_S2 = 0; Strain_V_S_Dstar_Sigma_S3_S2 = 0; Strain_V_S_Dstarstar_Sigma_S3_S2 = 0; Strain_V_P_S_Sigma_S3_S2 = 1; Strain_V_P_P_Sigma_S3_S2 = 1; Strain_V_P_P_Pi_S3_S2 = 0; Strain_V_P_Pstar_Sigma_S3_S2 = 1; Strain_V_P_Pstar_Pi_S3_S2 = 0; Strain_V_P_D_Sigma_S3_S2 = 0; Strain_V_P_D_Pi_S3_S2 = 0; Strain_V_P_Dstar_Sigma_S3_S2 = 0; Strain_V_P_Dstar_Pi_S3_S2 = 0; Strain_V_P_Dstarstar_Sigma_S3_S2 = 0; Strain_V_P_Dstarstar_Pi_S3_S2 = 0; Strain_V_Pstar_S_Sigma_S3_S2 = -1; Strain_V_Pstar_P_Sigma_S3_S2 = 1; Strain_V_Pstar_P_Pi_S3_S2 = 0; Strain_V_Pstar_Pstar_Sigma_S3_S2 = 1; Strain_V_Pstar_Pstar_Pi_S3_S2 = 1; Strain_V_Pstar_D_Sigma_S3_S2 = 0; Strain_V_Pstar_D_Pi_S3_S2 = 0; Strain_V_Pstar_Dstar_Sigma_S3_S2 = 0; Strain_V_Pstar_Dstar_Pi_S3_S2 = 0; Strain_V_Pstar_Dstarstar_Sigma_S3_S2 = 0; Strain_V_Pstar_Dstarstar_Pi_S3_S2 = 0; Strain_V_D_S_Sigma_S3_S2 = 0; Strain_V_D_P_Sigma_S3_S2 = 0; Strain_V_D_P_Pi_S3_S2 = 0; Strain_V_D_Pstar_Sigma_S3_S2 = 0; Strain_V_D_Pstar_Pi_S3_S2 = 0; Strain_V_D_D_Sigma_S3_S2 = 0; Strain_V_D_D_Pi_S3_S2 = 0; Strain_V_D_D_Delta_S3_S2 = 0; Strain_V_D_Dstar_Sigma_S3_S2 = 0; Strain_V_D_Dstar_Pi_S3_S2 = 0; Strain_V_D_Dstar_Delta_S3_S2 = 0; Strain_V_D_Dstarstar_Sigma_S3_S2 = 0; Strain_V_D_Dstarstar_Pi_S3_S2 = 0; Strain_V_D_Dstarstar_Delta_S3_S2 = 0; Strain_V_Dstar_S_Sigma_S3_S2 = 0; Strain_V_Dstar_P_Sigma_S3_S2 = 0; Strain_V_Dstar_P_Pi_S3_S2 = 0; Strain_V_Dstar_Pstar_Sigma_S3_S2 = 0; Strain_V_Dstar_Pstar_Pi_S3_S2 = 0; Strain_V_Dstar_D_Sigma_S3_S2 = 0; Strain_V_Dstar_D_Pi_S3_S2 = 0; Strain_V_Dstar_D_Delta_S3_S2 = 0; Strain_V_Dstar_Dstar_Sigma_S3_S2 = 0; Strain_V_Dstar_Dstar_Pi_S3_S2 = 0; Strain_V_Dstar_Dstar_Delta_S3_S2 = 0; Strain_V_Dstar_Dstarstar_Sigma_S3_S2 = 0; Strain_V_Dstar_Dstarstar_Pi_S3_S2 = 0; Strain_V_Dstar_Dstarstar_Delta_S3_S2 = 0; Strain_V_Dstarstar_S_Sigma_S3_S2 = 0; Strain_V_Dstarstar_P_Sigma_S3_S2 = 0; Strain_V_Dstarstar_P_Pi_S3_S2 = 0; Strain_V_Dstarstar_Pstar_Sigma_S3_S2 = 0; Strain_V_Dstarstar_Pstar_Pi_S3_S2 = 0; Strain_V_Dstarstar_D_Sigma_S3_S2 = 0; Strain_V_Dstarstar_D_Pi_S3_S2 = 0; Strain_V_Dstarstar_D_Delta_S3_S2 = 0; Strain_V_Dstarstar_Dstar_Sigma_S3_S2 = 0; Strain_V_Dstarstar_Dstar_Pi_S3_S2 = 0; Strain_V_Dstarstar_Dstar_Delta_S3_S2 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_S3_S2 = 0; Strain_V_Dstarstar_Dstarstar_Pi_S3_S2 = 0; Strain_V_Dstarstar_Dstarstar_Delta_S3_S2 = 0; E_S_Mo = 5.944884613580781+ ratio*Strain_E_S_Mo+ VBO; E_Dz2_Mo = -0.159551788427129+ ratio*Strain_E_Dz2_Mo+ VBO; E_Dxzstar_Mo = 0.701360331131050+ ratio*Strain_E_Dxzstar_Mo+ VBO; E_Dyzstar_Mo = 0.701360331131050+ ratio*Strain_E_Dyzstar_Mo+ VBO; E_Dxystarstar_Mo = -0.157250877638226+ ratio*Strain_E_Dxystarstar_Mo+ VBO; E_Dx2~y2starstar_Mo = -0.157250877638226+ ratio*Strain_E_Dx2~y2starstar_Mo+ VBO; E_Pz_Mo = 4.513507926042129+ ratio*Strain_E_Pz_Mo+ VBO; E_Pxstar_Mo = 23.616803750102971+ ratio*Strain_E_Pxstar_Mo+ VBO; E_Pystar_Mo = 23.616803750102971+ ratio*Strain_E_Pystar_Mo+ VBO; E_S_S1 = 6.560069174292729+ ratio*Strain_E_S_S1+ VBO; E_Pz_S1 = 0.021384194334382+ ratio*Strain_E_Pz_S1+ VBO; E_Pxstar_S1 = -1.565921881637608+ ratio*Strain_E_Pxstar_S1+ VBO; E_Pystar_S1 = -1.565921881637608+ ratio*Strain_E_Pystar_S1+ VBO; E_Dz2_S1 = 310+ ratio*Strain_E_Dz2_S1+ VBO; E_Dxzstar_S1 = 310+ ratio*Strain_E_Dxzstar_S1+ VBO; E_Dyzstar_S1 = 310+ ratio*Strain_E_Dyzstar_S1+ VBO; E_Dxystarstar_S1 = 3.101000000000000e+02+ ratio*Strain_E_Dxystarstar_S1+ VBO; E_Dx2~y2starstar_S1 = 3.101000000000000e+02+ ratio*Strain_E_Dx2~y2starstar_S1+ VBO; V_S_S_Sigma_Mo_S1 = -0.037306661853720+ ratio*Strain_V_S_S_Sigma_Mo_S1; V_S_P_Sigma_Mo_S1 = -2.473848882055043+ ratio*Strain_V_S_P_Sigma_Mo_S1; V_S_Pstar_Sigma_Mo_S1 = 0.914531210188718+ ratio*Strain_V_S_Pstar_Sigma_Mo_S1; V_S_D_Sigma_Mo_S1 = 0+ ratio*Strain_V_S_D_Sigma_Mo_S1; V_S_Dstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_S_Dstar_Sigma_Mo_S1; V_S_Dstarstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Mo_S1; V_P_S_Sigma_Mo_S1 = 2.048437979274093+ ratio*Strain_V_P_S_Sigma_Mo_S1; V_P_P_Sigma_Mo_S1 = -0.935512743372871+ ratio*Strain_V_P_P_Sigma_Mo_S1; V_P_P_Pi_Mo_S1 = 0+ ratio*Strain_V_P_P_Pi_Mo_S1; V_P_Pstar_Sigma_Mo_S1 = -1.600408366534878+ ratio*Strain_V_P_Pstar_Sigma_Mo_S1; V_P_Pstar_Pi_Mo_S1 = 0+ ratio*Strain_V_P_Pstar_Pi_Mo_S1; V_P_D_Sigma_Mo_S1 = 0+ ratio*Strain_V_P_D_Sigma_Mo_S1; V_P_D_Pi_Mo_S1 = 0+ ratio*Strain_V_P_D_Pi_Mo_S1; V_P_Dstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_P_Dstar_Sigma_Mo_S1; V_P_Dstar_Pi_Mo_S1 = 0+ ratio*Strain_V_P_Dstar_Pi_Mo_S1; V_P_Dstarstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Mo_S1; V_P_Dstarstar_Pi_Mo_S1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Mo_S1; V_Pstar_S_Sigma_Mo_S1 = -3.076474062570147+ ratio*Strain_V_Pstar_S_Sigma_Mo_S1; V_Pstar_P_Sigma_Mo_S1 = 3.542951840827335+ ratio*Strain_V_Pstar_P_Sigma_Mo_S1; V_Pstar_P_Pi_Mo_S1 = 0+ ratio*Strain_V_Pstar_P_Pi_Mo_S1; V_Pstar_Pstar_Sigma_Mo_S1 = -3.760387966759375+ ratio*Strain_V_Pstar_Pstar_Sigma_Mo_S1; V_Pstar_Pstar_Pi_Mo_S1 = 1.970569321095943+ ratio*Strain_V_Pstar_Pstar_Pi_Mo_S1; V_Pstar_D_Sigma_Mo_S1 = 0+ ratio*Strain_V_Pstar_D_Sigma_Mo_S1; V_Pstar_D_Pi_Mo_S1 = 0+ ratio*Strain_V_Pstar_D_Pi_Mo_S1; V_Pstar_Dstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Mo_S1; V_Pstar_Dstar_Pi_Mo_S1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Mo_S1; V_Pstar_Dstarstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Mo_S1; V_Pstar_Dstarstar_Pi_Mo_S1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Mo_S1; V_D_S_Sigma_Mo_S1 = -8.006200885040551+ ratio*Strain_V_D_S_Sigma_Mo_S1; V_D_P_Sigma_Mo_S1 = 0+ ratio*Strain_V_D_P_Sigma_Mo_S1; V_D_P_Pi_Mo_S1 = -0.525629734434928+ ratio*Strain_V_D_P_Pi_Mo_S1; V_D_Pstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_D_Pstar_Sigma_Mo_S1; V_D_Pstar_Pi_Mo_S1 = 1.876134871336928+ ratio*Strain_V_D_Pstar_Pi_Mo_S1; V_D_D_Sigma_Mo_S1 = 0+ ratio*Strain_V_D_D_Sigma_Mo_S1; V_D_D_Pi_Mo_S1 = 0+ ratio*Strain_V_D_D_Pi_Mo_S1; V_D_D_Delta_Mo_S1 = 0+ ratio*Strain_V_D_D_Delta_Mo_S1; V_D_Dstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_D_Dstar_Sigma_Mo_S1; V_D_Dstar_Pi_Mo_S1 = 0+ ratio*Strain_V_D_Dstar_Pi_Mo_S1; V_D_Dstar_Delta_Mo_S1 = 0+ ratio*Strain_V_D_Dstar_Delta_Mo_S1; V_D_Dstarstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Mo_S1; V_D_Dstarstar_Pi_Mo_S1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Mo_S1; V_D_Dstarstar_Delta_Mo_S1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Mo_S1; V_Dstar_S_Sigma_Mo_S1 = 0.010921571722137+ ratio*Strain_V_Dstar_S_Sigma_Mo_S1; V_Dstar_P_Sigma_Mo_S1 = 2.280335180595061+ ratio*Strain_V_Dstar_P_Sigma_Mo_S1; V_Dstar_P_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstar_P_Pi_Mo_S1; V_Dstar_Pstar_Sigma_Mo_S1 = 2.369504774136768+ ratio*Strain_V_Dstar_Pstar_Sigma_Mo_S1; V_Dstar_Pstar_Pi_Mo_S1 = -0.967093054975931+ ratio*Strain_V_Dstar_Pstar_Pi_Mo_S1; V_Dstar_D_Sigma_Mo_S1 = 0+ ratio*Strain_V_Dstar_D_Sigma_Mo_S1; V_Dstar_D_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstar_D_Pi_Mo_S1; V_Dstar_D_Delta_Mo_S1 = 0+ ratio*Strain_V_Dstar_D_Delta_Mo_S1; V_Dstar_Dstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Mo_S1; V_Dstar_Dstar_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Mo_S1; V_Dstar_Dstar_Delta_Mo_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Mo_S1; V_Dstar_Dstarstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Mo_S1; V_Dstar_Dstarstar_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Mo_S1; V_Dstar_Dstarstar_Delta_Mo_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Mo_S1; V_Dstarstar_S_Sigma_Mo_S1 = 1.179905492643644+ ratio*Strain_V_Dstarstar_S_Sigma_Mo_S1; V_Dstarstar_P_Sigma_Mo_S1 = 2.500120279459312+ ratio*Strain_V_Dstarstar_P_Sigma_Mo_S1; V_Dstarstar_P_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Mo_S1; V_Dstarstar_Pstar_Sigma_Mo_S1 = -2.403922819844194+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Mo_S1; V_Dstarstar_Pstar_Pi_Mo_S1 = 0.945356424402599+ ratio*Strain_V_Dstarstar_Pstar_Pi_Mo_S1; V_Dstarstar_D_Sigma_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Mo_S1; V_Dstarstar_D_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Mo_S1; V_Dstarstar_D_Delta_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Mo_S1; V_Dstarstar_Dstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Mo_S1; V_Dstarstar_Dstar_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Mo_S1; V_Dstarstar_Dstar_Delta_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Mo_S1; V_Dstarstar_Dstarstar_Sigma_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Mo_S1; V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Mo_S1; V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Mo_S1; V_S_S_Sigma_S1_Mo = -0.037306661853720+ ratio*Strain_V_S_S_Sigma_S1_Mo; V_S_P_Sigma_S1_Mo = -2.048437979274093+ ratio*Strain_V_S_P_Sigma_S1_Mo; V_S_Pstar_Sigma_S1_Mo = 3.076474062570147+ ratio*Strain_V_S_Pstar_Sigma_S1_Mo; V_S_D_Sigma_S1_Mo = -8.006200885040551+ ratio*Strain_V_S_D_Sigma_S1_Mo; V_S_Dstar_Sigma_S1_Mo = 0.010921571722137+ ratio*Strain_V_S_Dstar_Sigma_S1_Mo; V_S_Dstarstar_Sigma_S1_Mo = 1.179905492643644+ ratio*Strain_V_S_Dstarstar_Sigma_S1_Mo; V_P_S_Sigma_S1_Mo = -2.048437979274093+ ratio*Strain_V_P_S_Sigma_S1_Mo; V_P_P_Sigma_S1_Mo = -0.935512743372871+ ratio*Strain_V_P_P_Sigma_S1_Mo; V_P_P_Pi_S1_Mo = 0+ ratio*Strain_V_P_P_Pi_S1_Mo; V_P_Pstar_Sigma_S1_Mo = 3.542951840827335+ ratio*Strain_V_P_Pstar_Sigma_S1_Mo; V_P_Pstar_Pi_S1_Mo = 0+ ratio*Strain_V_P_Pstar_Pi_S1_Mo; V_P_D_Sigma_S1_Mo = 0+ ratio*Strain_V_P_D_Sigma_S1_Mo; V_P_D_Pi_S1_Mo = 0.525629734434928+ ratio*Strain_V_P_D_Pi_S1_Mo; V_P_Dstar_Sigma_S1_Mo = -2.280335180595061+ ratio*Strain_V_P_Dstar_Sigma_S1_Mo; V_P_Dstar_Pi_S1_Mo = 0+ ratio*Strain_V_P_Dstar_Pi_S1_Mo; V_P_Dstarstar_Sigma_S1_Mo = -2.500120279459312+ ratio*Strain_V_P_Dstarstar_Sigma_S1_Mo; V_P_Dstarstar_Pi_S1_Mo = 0+ ratio*Strain_V_P_Dstarstar_Pi_S1_Mo; V_Pstar_S_Sigma_S1_Mo = -0.914531210188718+ ratio*Strain_V_Pstar_S_Sigma_S1_Mo; V_Pstar_P_Sigma_S1_Mo = -1.600408366534878+ ratio*Strain_V_Pstar_P_Sigma_S1_Mo; V_Pstar_P_Pi_S1_Mo = 0+ ratio*Strain_V_Pstar_P_Pi_S1_Mo; V_Pstar_Pstar_Sigma_S1_Mo = -3.760387966759375+ ratio*Strain_V_Pstar_Pstar_Sigma_S1_Mo; V_Pstar_Pstar_Pi_S1_Mo = 1.970569321095943+ ratio*Strain_V_Pstar_Pstar_Pi_S1_Mo; V_Pstar_D_Sigma_S1_Mo = 0+ ratio*Strain_V_Pstar_D_Sigma_S1_Mo; V_Pstar_D_Pi_S1_Mo = -1.876134871336928+ ratio*Strain_V_Pstar_D_Pi_S1_Mo; V_Pstar_Dstar_Sigma_S1_Mo = -2.369504774136768+ ratio*Strain_V_Pstar_Dstar_Sigma_S1_Mo; V_Pstar_Dstar_Pi_S1_Mo = 0.967093054975931+ ratio*Strain_V_Pstar_Dstar_Pi_S1_Mo; V_Pstar_Dstarstar_Sigma_S1_Mo = 2.403922819844194+ ratio*Strain_V_Pstar_Dstarstar_Sigma_S1_Mo; V_Pstar_Dstarstar_Pi_S1_Mo = -0.945356424402599+ ratio*Strain_V_Pstar_Dstarstar_Pi_S1_Mo; V_D_S_Sigma_S1_Mo = -8.006200885040551+ ratio*Strain_V_D_S_Sigma_S1_Mo; V_D_P_Sigma_S1_Mo = 0+ ratio*Strain_V_D_P_Sigma_S1_Mo; V_D_P_Pi_S1_Mo = 0+ ratio*Strain_V_D_P_Pi_S1_Mo; V_D_Pstar_Sigma_S1_Mo = 0+ ratio*Strain_V_D_Pstar_Sigma_S1_Mo; V_D_Pstar_Pi_S1_Mo = 0+ ratio*Strain_V_D_Pstar_Pi_S1_Mo; V_D_D_Sigma_S1_Mo = 0+ ratio*Strain_V_D_D_Sigma_S1_Mo; V_D_D_Pi_S1_Mo = 0+ ratio*Strain_V_D_D_Pi_S1_Mo; V_D_D_Delta_S1_Mo = 0+ ratio*Strain_V_D_D_Delta_S1_Mo; V_D_Dstar_Sigma_S1_Mo = 0+ ratio*Strain_V_D_Dstar_Sigma_S1_Mo; V_D_Dstar_Pi_S1_Mo = 0+ ratio*Strain_V_D_Dstar_Pi_S1_Mo; V_D_Dstar_Delta_S1_Mo = 0+ ratio*Strain_V_D_Dstar_Delta_S1_Mo; V_D_Dstarstar_Sigma_S1_Mo = 0+ ratio*Strain_V_D_Dstarstar_Sigma_S1_Mo; V_D_Dstarstar_Pi_S1_Mo = 0+ ratio*Strain_V_D_Dstarstar_Pi_S1_Mo; V_D_Dstarstar_Delta_S1_Mo = 0+ ratio*Strain_V_D_Dstarstar_Delta_S1_Mo; V_Dstar_S_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstar_S_Sigma_S1_Mo; V_Dstar_P_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstar_P_Sigma_S1_Mo; V_Dstar_P_Pi_S1_Mo = 0+ ratio*Strain_V_Dstar_P_Pi_S1_Mo; V_Dstar_Pstar_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_S1_Mo; V_Dstar_Pstar_Pi_S1_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Pi_S1_Mo; V_Dstar_D_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstar_D_Sigma_S1_Mo; V_Dstar_D_Pi_S1_Mo = 0+ ratio*Strain_V_Dstar_D_Pi_S1_Mo; V_Dstar_D_Delta_S1_Mo = 0+ ratio*Strain_V_Dstar_D_Delta_S1_Mo; V_Dstar_Dstar_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_S1_Mo; V_Dstar_Dstar_Pi_S1_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Pi_S1_Mo; V_Dstar_Dstar_Delta_S1_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Delta_S1_Mo; V_Dstar_Dstarstar_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_S1_Mo; V_Dstar_Dstarstar_Pi_S1_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_S1_Mo; V_Dstar_Dstarstar_Delta_S1_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_S1_Mo; V_Dstarstar_S_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstarstar_S_Sigma_S1_Mo; V_Dstarstar_P_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstarstar_P_Sigma_S1_Mo; V_Dstarstar_P_Pi_S1_Mo = 0+ ratio*Strain_V_Dstarstar_P_Pi_S1_Mo; V_Dstarstar_Pstar_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_S1_Mo; V_Dstarstar_Pstar_Pi_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_S1_Mo; V_Dstarstar_D_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstarstar_D_Sigma_S1_Mo; V_Dstarstar_D_Pi_S1_Mo = 0+ ratio*Strain_V_Dstarstar_D_Pi_S1_Mo; V_Dstarstar_D_Delta_S1_Mo = 0+ ratio*Strain_V_Dstarstar_D_Delta_S1_Mo; V_Dstarstar_Dstar_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_S1_Mo; V_Dstarstar_Dstar_Pi_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_S1_Mo; V_Dstarstar_Dstar_Delta_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_S1_Mo; V_Dstarstar_Dstarstar_Sigma_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_S1_Mo; V_Dstarstar_Dstarstar_Pi_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_S1_Mo; V_Dstarstar_Dstarstar_Delta_S1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_S1_Mo; V_S_S_Sigma_Mo_Mo = 0.009045878013521+ ratio*Strain_V_S_S_Sigma_Mo_Mo; V_S_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_S_P_Sigma_Mo_Mo; V_S_Pstar_Sigma_Mo_Mo = 0.001843970435548+ ratio*Strain_V_S_Pstar_Sigma_Mo_Mo; V_S_D_Sigma_Mo_Mo = 0.003523819782538+ ratio*Strain_V_S_D_Sigma_Mo_Mo; V_S_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_S_Dstar_Sigma_Mo_Mo; V_S_Dstarstar_Sigma_Mo_Mo = 0.411825378480138+ ratio*Strain_V_S_Dstarstar_Sigma_Mo_Mo; V_P_S_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_S_Sigma_Mo_Mo; V_P_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_P_Sigma_Mo_Mo; V_P_P_Pi_Mo_Mo = 1.003451218553864+ ratio*Strain_V_P_P_Pi_Mo_Mo; V_P_Pstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_Pstar_Sigma_Mo_Mo; V_P_Pstar_Pi_Mo_Mo = 0+ ratio*Strain_V_P_Pstar_Pi_Mo_Mo; V_P_D_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_D_Sigma_Mo_Mo; V_P_D_Pi_Mo_Mo = 0+ ratio*Strain_V_P_D_Pi_Mo_Mo; V_P_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_Dstar_Sigma_Mo_Mo; V_P_Dstar_Pi_Mo_Mo = -0.464597132382939+ ratio*Strain_V_P_Dstar_Pi_Mo_Mo; V_P_Dstarstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Mo_Mo; V_P_Dstarstar_Pi_Mo_Mo = 0+ ratio*Strain_V_P_Dstarstar_Pi_Mo_Mo; V_Pstar_S_Sigma_Mo_Mo = -0.001843970435548+ ratio*Strain_V_Pstar_S_Sigma_Mo_Mo; V_Pstar_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_Pstar_P_Sigma_Mo_Mo; V_Pstar_P_Pi_Mo_Mo = 0+ ratio*Strain_V_Pstar_P_Pi_Mo_Mo; V_Pstar_Pstar_Sigma_Mo_Mo = -0.475939761462475+ ratio*Strain_V_Pstar_Pstar_Sigma_Mo_Mo; V_Pstar_Pstar_Pi_Mo_Mo = -4.940328878094181+ ratio*Strain_V_Pstar_Pstar_Pi_Mo_Mo; V_Pstar_D_Sigma_Mo_Mo = -2.556364198580885+ ratio*Strain_V_Pstar_D_Sigma_Mo_Mo; V_Pstar_D_Pi_Mo_Mo = 0+ ratio*Strain_V_Pstar_D_Pi_Mo_Mo; V_Pstar_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Mo_Mo; V_Pstar_Dstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Mo_Mo; V_Pstar_Dstarstar_Sigma_Mo_Mo = -1.667336234257611+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Mo_Mo; V_Pstar_Dstarstar_Pi_Mo_Mo = 1.422910942857471+ ratio*Strain_V_Pstar_Dstarstar_Pi_Mo_Mo; V_D_S_Sigma_Mo_Mo = 0.003523819782538+ ratio*Strain_V_D_S_Sigma_Mo_Mo; V_D_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_D_P_Sigma_Mo_Mo; V_D_P_Pi_Mo_Mo = 0+ ratio*Strain_V_D_P_Pi_Mo_Mo; V_D_Pstar_Sigma_Mo_Mo = 2.556364198580885+ ratio*Strain_V_D_Pstar_Sigma_Mo_Mo; V_D_Pstar_Pi_Mo_Mo = 0+ ratio*Strain_V_D_Pstar_Pi_Mo_Mo; V_D_D_Sigma_Mo_Mo = 0+ ratio*Strain_V_D_D_Sigma_Mo_Mo; V_D_D_Pi_Mo_Mo = 0+ ratio*Strain_V_D_D_Pi_Mo_Mo; V_D_D_Delta_Mo_Mo = 0.454099737936345+ ratio*Strain_V_D_D_Delta_Mo_Mo; V_D_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_D_Dstar_Sigma_Mo_Mo; V_D_Dstar_Pi_Mo_Mo = 0+ ratio*Strain_V_D_Dstar_Pi_Mo_Mo; V_D_Dstar_Delta_Mo_Mo = 0+ ratio*Strain_V_D_Dstar_Delta_Mo_Mo; V_D_Dstarstar_Sigma_Mo_Mo = -0.878441047353089+ ratio*Strain_V_D_Dstarstar_Sigma_Mo_Mo; V_D_Dstarstar_Pi_Mo_Mo = 0+ ratio*Strain_V_D_Dstarstar_Pi_Mo_Mo; V_D_Dstarstar_Delta_Mo_Mo = 0+ ratio*Strain_V_D_Dstarstar_Delta_Mo_Mo; V_Dstar_S_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_S_Sigma_Mo_Mo; V_Dstar_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_P_Sigma_Mo_Mo; V_Dstar_P_Pi_Mo_Mo = 0.464597132382939+ ratio*Strain_V_Dstar_P_Pi_Mo_Mo; V_Dstar_Pstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Mo_Mo; V_Dstar_Pstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Mo_Mo; V_Dstar_D_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_D_Sigma_Mo_Mo; V_Dstar_D_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstar_D_Pi_Mo_Mo; V_Dstar_D_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstar_D_Delta_Mo_Mo; V_Dstar_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Mo_Mo; V_Dstar_Dstar_Pi_Mo_Mo = -0.053904879204910+ ratio*Strain_V_Dstar_Dstar_Pi_Mo_Mo; V_Dstar_Dstar_Delta_Mo_Mo = -0.160393741364343+ ratio*Strain_V_Dstar_Dstar_Delta_Mo_Mo; V_Dstar_Dstarstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Mo_Mo; V_Dstar_Dstarstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Mo_Mo; V_Dstar_Dstarstar_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Mo_Mo; V_Dstarstar_S_Sigma_Mo_Mo = 0.411825378480138+ ratio*Strain_V_Dstarstar_S_Sigma_Mo_Mo; V_Dstarstar_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Mo_Mo; V_Dstarstar_P_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_P_Pi_Mo_Mo; V_Dstarstar_Pstar_Sigma_Mo_Mo = 1.667336234257611+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Mo_Mo; V_Dstarstar_Pstar_Pi_Mo_Mo = -1.422910942857471+ ratio*Strain_V_Dstarstar_Pstar_Pi_Mo_Mo; V_Dstarstar_D_Sigma_Mo_Mo = -0.878441047353089+ ratio*Strain_V_Dstarstar_D_Sigma_Mo_Mo; V_Dstarstar_D_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_D_Pi_Mo_Mo; V_Dstarstar_D_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_D_Delta_Mo_Mo; V_Dstarstar_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Mo_Mo; V_Dstarstar_Dstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Mo_Mo; V_Dstarstar_Dstar_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Mo_Mo; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.571893691868559+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Mo_Mo; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.264997886225313+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Mo_Mo; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Mo_Mo; V_S_S_Sigma_S1_S1 = -0.032766659338175+ ratio*Strain_V_S_S_Sigma_S1_S1; V_S_P_Sigma_S1_S1 = 0+ ratio*Strain_V_S_P_Sigma_S1_S1; V_S_Pstar_Sigma_S1_S1 = 0.042481542071813+ ratio*Strain_V_S_Pstar_Sigma_S1_S1; V_S_D_Sigma_S1_S1 = 0+ ratio*Strain_V_S_D_Sigma_S1_S1; V_S_Dstar_Sigma_S1_S1 = 0+ ratio*Strain_V_S_Dstar_Sigma_S1_S1; V_S_Dstarstar_Sigma_S1_S1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_S1_S1; V_P_S_Sigma_S1_S1 = 0+ ratio*Strain_V_P_S_Sigma_S1_S1; V_P_P_Sigma_S1_S1 = -0.886353776549957+ ratio*Strain_V_P_P_Sigma_S1_S1; V_P_P_Pi_S1_S1 = -0.347283998595546+ ratio*Strain_V_P_P_Pi_S1_S1; V_P_Pstar_Sigma_S1_S1 = 0+ ratio*Strain_V_P_Pstar_Sigma_S1_S1; V_P_Pstar_Pi_S1_S1 = 0+ ratio*Strain_V_P_Pstar_Pi_S1_S1; V_P_D_Sigma_S1_S1 = 0+ ratio*Strain_V_P_D_Sigma_S1_S1; V_P_D_Pi_S1_S1 = 0+ ratio*Strain_V_P_D_Pi_S1_S1; V_P_Dstar_Sigma_S1_S1 = 0+ ratio*Strain_V_P_Dstar_Sigma_S1_S1; V_P_Dstar_Pi_S1_S1 = 0+ ratio*Strain_V_P_Dstar_Pi_S1_S1; V_P_Dstarstar_Sigma_S1_S1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_S1_S1; V_P_Dstarstar_Pi_S1_S1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_S1_S1; V_Pstar_S_Sigma_S1_S1 = -0.042481542071813+ ratio*Strain_V_Pstar_S_Sigma_S1_S1; V_Pstar_P_Sigma_S1_S1 = 0+ ratio*Strain_V_Pstar_P_Sigma_S1_S1; V_Pstar_P_Pi_S1_S1 = 0+ ratio*Strain_V_Pstar_P_Pi_S1_S1; V_Pstar_Pstar_Sigma_S1_S1 = 0.581478794302611+ ratio*Strain_V_Pstar_Pstar_Sigma_S1_S1; V_Pstar_Pstar_Pi_S1_S1 = -0.016942935915830+ ratio*Strain_V_Pstar_Pstar_Pi_S1_S1; V_Pstar_D_Sigma_S1_S1 = 0+ ratio*Strain_V_Pstar_D_Sigma_S1_S1; V_Pstar_D_Pi_S1_S1 = 0+ ratio*Strain_V_Pstar_D_Pi_S1_S1; V_Pstar_Dstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_S1_S1; V_Pstar_Dstar_Pi_S1_S1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_S1_S1; V_Pstar_Dstarstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_S1_S1; V_Pstar_Dstarstar_Pi_S1_S1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_S1_S1; V_D_S_Sigma_S1_S1 = 0+ ratio*Strain_V_D_S_Sigma_S1_S1; V_D_P_Sigma_S1_S1 = 0+ ratio*Strain_V_D_P_Sigma_S1_S1; V_D_P_Pi_S1_S1 = 0+ ratio*Strain_V_D_P_Pi_S1_S1; V_D_Pstar_Sigma_S1_S1 = 0+ ratio*Strain_V_D_Pstar_Sigma_S1_S1; V_D_Pstar_Pi_S1_S1 = 0+ ratio*Strain_V_D_Pstar_Pi_S1_S1; V_D_D_Sigma_S1_S1 = 0+ ratio*Strain_V_D_D_Sigma_S1_S1; V_D_D_Pi_S1_S1 = 0+ ratio*Strain_V_D_D_Pi_S1_S1; V_D_D_Delta_S1_S1 = 0+ ratio*Strain_V_D_D_Delta_S1_S1; V_D_Dstar_Sigma_S1_S1 = 0+ ratio*Strain_V_D_Dstar_Sigma_S1_S1; V_D_Dstar_Pi_S1_S1 = 0+ ratio*Strain_V_D_Dstar_Pi_S1_S1; V_D_Dstar_Delta_S1_S1 = 0+ ratio*Strain_V_D_Dstar_Delta_S1_S1; V_D_Dstarstar_Sigma_S1_S1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_S1_S1; V_D_Dstarstar_Pi_S1_S1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_S1_S1; V_D_Dstarstar_Delta_S1_S1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_S1_S1; V_Dstar_S_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstar_S_Sigma_S1_S1; V_Dstar_P_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstar_P_Sigma_S1_S1; V_Dstar_P_Pi_S1_S1 = 0+ ratio*Strain_V_Dstar_P_Pi_S1_S1; V_Dstar_Pstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_S1_S1; V_Dstar_Pstar_Pi_S1_S1 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_S1_S1; V_Dstar_D_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstar_D_Sigma_S1_S1; V_Dstar_D_Pi_S1_S1 = 0+ ratio*Strain_V_Dstar_D_Pi_S1_S1; V_Dstar_D_Delta_S1_S1 = 0+ ratio*Strain_V_Dstar_D_Delta_S1_S1; V_Dstar_Dstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_S1_S1; V_Dstar_Dstar_Pi_S1_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_S1_S1; V_Dstar_Dstar_Delta_S1_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_S1_S1; V_Dstar_Dstarstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_S1_S1; V_Dstar_Dstarstar_Pi_S1_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_S1_S1; V_Dstar_Dstarstar_Delta_S1_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_S1_S1; V_Dstarstar_S_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_S1_S1; V_Dstarstar_P_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_S1_S1; V_Dstarstar_P_Pi_S1_S1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_S1_S1; V_Dstarstar_Pstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_S1_S1; V_Dstarstar_Pstar_Pi_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_S1_S1; V_Dstarstar_D_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_S1_S1; V_Dstarstar_D_Pi_S1_S1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_S1_S1; V_Dstarstar_D_Delta_S1_S1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_S1_S1; V_Dstarstar_Dstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_S1_S1; V_Dstarstar_Dstar_Pi_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_S1_S1; V_Dstarstar_Dstar_Delta_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_S1_S1; V_Dstarstar_Dstarstar_Sigma_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_S1_S1; V_Dstarstar_Dstarstar_Pi_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_S1_S1; V_Dstarstar_Dstarstar_Delta_S1_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_S1_S1; V_S_S_Sigma_S1_S2 = -4.888080238603102e-06+ ratio*Strain_V_S_S_Sigma_S1_S2; V_S_P_Sigma_S1_S2 = 0+ ratio*Strain_V_S_P_Sigma_S1_S2; V_S_Pstar_Sigma_S1_S2 = 0+ ratio*Strain_V_S_Pstar_Sigma_S1_S2; V_S_D_Sigma_S1_S2 = 0+ ratio*Strain_V_S_D_Sigma_S1_S2; V_S_Dstar_Sigma_S1_S2 = 0+ ratio*Strain_V_S_Dstar_Sigma_S1_S2; V_S_Dstarstar_Sigma_S1_S2 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_S1_S2; V_P_S_Sigma_S1_S2 = 0+ ratio*Strain_V_P_S_Sigma_S1_S2; V_P_P_Sigma_S1_S2 = 8.844766327657966e-06+ ratio*Strain_V_P_P_Sigma_S1_S2; V_P_P_Pi_S1_S2 = 0+ ratio*Strain_V_P_P_Pi_S1_S2; V_P_Pstar_Sigma_S1_S2 = 0+ ratio*Strain_V_P_Pstar_Sigma_S1_S2; V_P_Pstar_Pi_S1_S2 = 0+ ratio*Strain_V_P_Pstar_Pi_S1_S2; V_P_D_Sigma_S1_S2 = 0+ ratio*Strain_V_P_D_Sigma_S1_S2; V_P_D_Pi_S1_S2 = 0+ ratio*Strain_V_P_D_Pi_S1_S2; V_P_Dstar_Sigma_S1_S2 = 0+ ratio*Strain_V_P_Dstar_Sigma_S1_S2; V_P_Dstar_Pi_S1_S2 = 0+ ratio*Strain_V_P_Dstar_Pi_S1_S2; V_P_Dstarstar_Sigma_S1_S2 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_S1_S2; V_P_Dstarstar_Pi_S1_S2 = 0+ ratio*Strain_V_P_Dstarstar_Pi_S1_S2; V_Pstar_S_Sigma_S1_S2 = 0+ ratio*Strain_V_Pstar_S_Sigma_S1_S2; V_Pstar_P_Sigma_S1_S2 = 0+ ratio*Strain_V_Pstar_P_Sigma_S1_S2; V_Pstar_P_Pi_S1_S2 = 0+ ratio*Strain_V_Pstar_P_Pi_S1_S2; V_Pstar_Pstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Pstar_Pstar_Sigma_S1_S2; V_Pstar_Pstar_Pi_S1_S2 = 8.639193138452388e-06+ ratio*Strain_V_Pstar_Pstar_Pi_S1_S2; V_Pstar_D_Sigma_S1_S2 = 0+ ratio*Strain_V_Pstar_D_Sigma_S1_S2; V_Pstar_D_Pi_S1_S2 = 0+ ratio*Strain_V_Pstar_D_Pi_S1_S2; V_Pstar_Dstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_S1_S2; V_Pstar_Dstar_Pi_S1_S2 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_S1_S2; V_Pstar_Dstarstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_S1_S2; V_Pstar_Dstarstar_Pi_S1_S2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_S1_S2; V_D_S_Sigma_S1_S2 = 0+ ratio*Strain_V_D_S_Sigma_S1_S2; V_D_P_Sigma_S1_S2 = 0+ ratio*Strain_V_D_P_Sigma_S1_S2; V_D_P_Pi_S1_S2 = 0+ ratio*Strain_V_D_P_Pi_S1_S2; V_D_Pstar_Sigma_S1_S2 = 0+ ratio*Strain_V_D_Pstar_Sigma_S1_S2; V_D_Pstar_Pi_S1_S2 = 0+ ratio*Strain_V_D_Pstar_Pi_S1_S2; V_D_D_Sigma_S1_S2 = 0+ ratio*Strain_V_D_D_Sigma_S1_S2; V_D_D_Pi_S1_S2 = 0+ ratio*Strain_V_D_D_Pi_S1_S2; V_D_D_Delta_S1_S2 = 0+ ratio*Strain_V_D_D_Delta_S1_S2; V_D_Dstar_Sigma_S1_S2 = 0+ ratio*Strain_V_D_Dstar_Sigma_S1_S2; V_D_Dstar_Pi_S1_S2 = 0+ ratio*Strain_V_D_Dstar_Pi_S1_S2; V_D_Dstar_Delta_S1_S2 = 0+ ratio*Strain_V_D_Dstar_Delta_S1_S2; V_D_Dstarstar_Sigma_S1_S2 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_S1_S2; V_D_Dstarstar_Pi_S1_S2 = 0+ ratio*Strain_V_D_Dstarstar_Pi_S1_S2; V_D_Dstarstar_Delta_S1_S2 = 0+ ratio*Strain_V_D_Dstarstar_Delta_S1_S2; V_Dstar_S_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstar_S_Sigma_S1_S2; V_Dstar_P_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstar_P_Sigma_S1_S2; V_Dstar_P_Pi_S1_S2 = 0+ ratio*Strain_V_Dstar_P_Pi_S1_S2; V_Dstar_Pstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_S1_S2; V_Dstar_Pstar_Pi_S1_S2 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_S1_S2; V_Dstar_D_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstar_D_Sigma_S1_S2; V_Dstar_D_Pi_S1_S2 = 0+ ratio*Strain_V_Dstar_D_Pi_S1_S2; V_Dstar_D_Delta_S1_S2 = 0+ ratio*Strain_V_Dstar_D_Delta_S1_S2; V_Dstar_Dstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_S1_S2; V_Dstar_Dstar_Pi_S1_S2 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_S1_S2; V_Dstar_Dstar_Delta_S1_S2 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_S1_S2; V_Dstar_Dstarstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_S1_S2; V_Dstar_Dstarstar_Pi_S1_S2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_S1_S2; V_Dstar_Dstarstar_Delta_S1_S2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_S1_S2; V_Dstarstar_S_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_S1_S2; V_Dstarstar_P_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_S1_S2; V_Dstarstar_P_Pi_S1_S2 = 0+ ratio*Strain_V_Dstarstar_P_Pi_S1_S2; V_Dstarstar_Pstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_S1_S2; V_Dstarstar_Pstar_Pi_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_S1_S2; V_Dstarstar_D_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_S1_S2; V_Dstarstar_D_Pi_S1_S2 = 0+ ratio*Strain_V_Dstarstar_D_Pi_S1_S2; V_Dstarstar_D_Delta_S1_S2 = 0+ ratio*Strain_V_Dstarstar_D_Delta_S1_S2; V_Dstarstar_Dstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_S1_S2; V_Dstarstar_Dstar_Pi_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_S1_S2; V_Dstarstar_Dstar_Delta_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_S1_S2; V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_S1_S2; V_Dstarstar_Dstarstar_Pi_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_S1_S2; V_Dstarstar_Dstarstar_Delta_S1_S2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_S1_S2; V_S_S_Sigma_S2_S1 = -4.888080238603102e-06+ ratio*Strain_V_S_S_Sigma_S2_S1; V_S_P_Sigma_S2_S1 = 0+ ratio*Strain_V_S_P_Sigma_S2_S1; V_S_Pstar_Sigma_S2_S1 = 0+ ratio*Strain_V_S_Pstar_Sigma_S2_S1; V_S_D_Sigma_S2_S1 = 0+ ratio*Strain_V_S_D_Sigma_S2_S1; V_S_Dstar_Sigma_S2_S1 = 0+ ratio*Strain_V_S_Dstar_Sigma_S2_S1; V_S_Dstarstar_Sigma_S2_S1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_S2_S1; V_P_S_Sigma_S2_S1 = 0+ ratio*Strain_V_P_S_Sigma_S2_S1; V_P_P_Sigma_S2_S1 = 8.844766327657966e-06+ ratio*Strain_V_P_P_Sigma_S2_S1; V_P_P_Pi_S2_S1 = 0+ ratio*Strain_V_P_P_Pi_S2_S1; V_P_Pstar_Sigma_S2_S1 = 0+ ratio*Strain_V_P_Pstar_Sigma_S2_S1; V_P_Pstar_Pi_S2_S1 = 0+ ratio*Strain_V_P_Pstar_Pi_S2_S1; V_P_D_Sigma_S2_S1 = 0+ ratio*Strain_V_P_D_Sigma_S2_S1; V_P_D_Pi_S2_S1 = 0+ ratio*Strain_V_P_D_Pi_S2_S1; V_P_Dstar_Sigma_S2_S1 = 0+ ratio*Strain_V_P_Dstar_Sigma_S2_S1; V_P_Dstar_Pi_S2_S1 = 0+ ratio*Strain_V_P_Dstar_Pi_S2_S1; V_P_Dstarstar_Sigma_S2_S1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_S2_S1; V_P_Dstarstar_Pi_S2_S1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_S2_S1; V_Pstar_S_Sigma_S2_S1 = 0+ ratio*Strain_V_Pstar_S_Sigma_S2_S1; V_Pstar_P_Sigma_S2_S1 = 0+ ratio*Strain_V_Pstar_P_Sigma_S2_S1; V_Pstar_P_Pi_S2_S1 = 0+ ratio*Strain_V_Pstar_P_Pi_S2_S1; V_Pstar_Pstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Pstar_Pstar_Sigma_S2_S1; V_Pstar_Pstar_Pi_S2_S1 = 8.639193138452388e-06+ ratio*Strain_V_Pstar_Pstar_Pi_S2_S1; V_Pstar_D_Sigma_S2_S1 = 0+ ratio*Strain_V_Pstar_D_Sigma_S2_S1; V_Pstar_D_Pi_S2_S1 = 0+ ratio*Strain_V_Pstar_D_Pi_S2_S1; V_Pstar_Dstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_S2_S1; V_Pstar_Dstar_Pi_S2_S1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_S2_S1; V_Pstar_Dstarstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_S2_S1; V_Pstar_Dstarstar_Pi_S2_S1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_S2_S1; V_D_S_Sigma_S2_S1 = 0+ ratio*Strain_V_D_S_Sigma_S2_S1; V_D_P_Sigma_S2_S1 = 0+ ratio*Strain_V_D_P_Sigma_S2_S1; V_D_P_Pi_S2_S1 = 0+ ratio*Strain_V_D_P_Pi_S2_S1; V_D_Pstar_Sigma_S2_S1 = 0+ ratio*Strain_V_D_Pstar_Sigma_S2_S1; V_D_Pstar_Pi_S2_S1 = 0+ ratio*Strain_V_D_Pstar_Pi_S2_S1; V_D_D_Sigma_S2_S1 = 0+ ratio*Strain_V_D_D_Sigma_S2_S1; V_D_D_Pi_S2_S1 = 0+ ratio*Strain_V_D_D_Pi_S2_S1; V_D_D_Delta_S2_S1 = 0+ ratio*Strain_V_D_D_Delta_S2_S1; V_D_Dstar_Sigma_S2_S1 = 0+ ratio*Strain_V_D_Dstar_Sigma_S2_S1; V_D_Dstar_Pi_S2_S1 = 0+ ratio*Strain_V_D_Dstar_Pi_S2_S1; V_D_Dstar_Delta_S2_S1 = 0+ ratio*Strain_V_D_Dstar_Delta_S2_S1; V_D_Dstarstar_Sigma_S2_S1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_S2_S1; V_D_Dstarstar_Pi_S2_S1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_S2_S1; V_D_Dstarstar_Delta_S2_S1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_S2_S1; V_Dstar_S_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstar_S_Sigma_S2_S1; V_Dstar_P_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstar_P_Sigma_S2_S1; V_Dstar_P_Pi_S2_S1 = 0+ ratio*Strain_V_Dstar_P_Pi_S2_S1; V_Dstar_Pstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_S2_S1; V_Dstar_Pstar_Pi_S2_S1 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_S2_S1; V_Dstar_D_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstar_D_Sigma_S2_S1; V_Dstar_D_Pi_S2_S1 = 0+ ratio*Strain_V_Dstar_D_Pi_S2_S1; V_Dstar_D_Delta_S2_S1 = 0+ ratio*Strain_V_Dstar_D_Delta_S2_S1; V_Dstar_Dstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_S2_S1; V_Dstar_Dstar_Pi_S2_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_S2_S1; V_Dstar_Dstar_Delta_S2_S1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_S2_S1; V_Dstar_Dstarstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_S2_S1; V_Dstar_Dstarstar_Pi_S2_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_S2_S1; V_Dstar_Dstarstar_Delta_S2_S1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_S2_S1; V_Dstarstar_S_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_S2_S1; V_Dstarstar_P_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_S2_S1; V_Dstarstar_P_Pi_S2_S1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_S2_S1; V_Dstarstar_Pstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_S2_S1; V_Dstarstar_Pstar_Pi_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_S2_S1; V_Dstarstar_D_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_S2_S1; V_Dstarstar_D_Pi_S2_S1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_S2_S1; V_Dstarstar_D_Delta_S2_S1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_S2_S1; V_Dstarstar_Dstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_S2_S1; V_Dstarstar_Dstar_Pi_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_S2_S1; V_Dstarstar_Dstar_Delta_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_S2_S1; V_Dstarstar_Dstarstar_Sigma_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_S2_S1; V_Dstarstar_Dstarstar_Pi_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_S2_S1; V_Dstarstar_Dstarstar_Delta_S2_S1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_S2_S1; V_S_S_Sigma_S2_S3 = -0.724089572401920+ ratio*Strain_V_S_S_Sigma_S2_S3; V_S_P_Sigma_S2_S3 = 0.010140308004201+ ratio*Strain_V_S_P_Sigma_S2_S3; V_S_Pstar_Sigma_S2_S3 = -8.243590282863005e-05+ ratio*Strain_V_S_Pstar_Sigma_S2_S3; V_S_D_Sigma_S2_S3 = 0+ ratio*Strain_V_S_D_Sigma_S2_S3; V_S_Dstar_Sigma_S2_S3 = 0+ ratio*Strain_V_S_Dstar_Sigma_S2_S3; V_S_Dstarstar_Sigma_S2_S3 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_S2_S3; V_P_S_Sigma_S2_S3 = -0.010140308004201+ ratio*Strain_V_P_S_Sigma_S2_S3; V_P_P_Sigma_S2_S3 = 0.286392370214193+ ratio*Strain_V_P_P_Sigma_S2_S3; V_P_P_Pi_S2_S3 = 0+ ratio*Strain_V_P_P_Pi_S2_S3; V_P_Pstar_Sigma_S2_S3 = 0.001442456308043+ ratio*Strain_V_P_Pstar_Sigma_S2_S3; V_P_Pstar_Pi_S2_S3 = 0+ ratio*Strain_V_P_Pstar_Pi_S2_S3; V_P_D_Sigma_S2_S3 = 0+ ratio*Strain_V_P_D_Sigma_S2_S3; V_P_D_Pi_S2_S3 = 0+ ratio*Strain_V_P_D_Pi_S2_S3; V_P_Dstar_Sigma_S2_S3 = 0+ ratio*Strain_V_P_Dstar_Sigma_S2_S3; V_P_Dstar_Pi_S2_S3 = 0+ ratio*Strain_V_P_Dstar_Pi_S2_S3; V_P_Dstarstar_Sigma_S2_S3 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_S2_S3; V_P_Dstarstar_Pi_S2_S3 = 0+ ratio*Strain_V_P_Dstarstar_Pi_S2_S3; V_Pstar_S_Sigma_S2_S3 = 8.243590282863005e-05+ ratio*Strain_V_Pstar_S_Sigma_S2_S3; V_Pstar_P_Sigma_S2_S3 = 0.001442456308043+ ratio*Strain_V_Pstar_P_Sigma_S2_S3; V_Pstar_P_Pi_S2_S3 = 0+ ratio*Strain_V_Pstar_P_Pi_S2_S3; V_Pstar_Pstar_Sigma_S2_S3 = 0.064642980424990+ ratio*Strain_V_Pstar_Pstar_Sigma_S2_S3; V_Pstar_Pstar_Pi_S2_S3 = -0.273064961462082+ ratio*Strain_V_Pstar_Pstar_Pi_S2_S3; V_Pstar_D_Sigma_S2_S3 = 0+ ratio*Strain_V_Pstar_D_Sigma_S2_S3; V_Pstar_D_Pi_S2_S3 = 0+ ratio*Strain_V_Pstar_D_Pi_S2_S3; V_Pstar_Dstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_S2_S3; V_Pstar_Dstar_Pi_S2_S3 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_S2_S3; V_Pstar_Dstarstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_S2_S3; V_Pstar_Dstarstar_Pi_S2_S3 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_S2_S3; V_D_S_Sigma_S2_S3 = 0+ ratio*Strain_V_D_S_Sigma_S2_S3; V_D_P_Sigma_S2_S3 = 0+ ratio*Strain_V_D_P_Sigma_S2_S3; V_D_P_Pi_S2_S3 = 0+ ratio*Strain_V_D_P_Pi_S2_S3; V_D_Pstar_Sigma_S2_S3 = 0+ ratio*Strain_V_D_Pstar_Sigma_S2_S3; V_D_Pstar_Pi_S2_S3 = 0+ ratio*Strain_V_D_Pstar_Pi_S2_S3; V_D_D_Sigma_S2_S3 = 0+ ratio*Strain_V_D_D_Sigma_S2_S3; V_D_D_Pi_S2_S3 = 0+ ratio*Strain_V_D_D_Pi_S2_S3; V_D_D_Delta_S2_S3 = 0+ ratio*Strain_V_D_D_Delta_S2_S3; V_D_Dstar_Sigma_S2_S3 = 0+ ratio*Strain_V_D_Dstar_Sigma_S2_S3; V_D_Dstar_Pi_S2_S3 = 0+ ratio*Strain_V_D_Dstar_Pi_S2_S3; V_D_Dstar_Delta_S2_S3 = 0+ ratio*Strain_V_D_Dstar_Delta_S2_S3; V_D_Dstarstar_Sigma_S2_S3 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_S2_S3; V_D_Dstarstar_Pi_S2_S3 = 0+ ratio*Strain_V_D_Dstarstar_Pi_S2_S3; V_D_Dstarstar_Delta_S2_S3 = 0+ ratio*Strain_V_D_Dstarstar_Delta_S2_S3; V_Dstar_S_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstar_S_Sigma_S2_S3; V_Dstar_P_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstar_P_Sigma_S2_S3; V_Dstar_P_Pi_S2_S3 = 0+ ratio*Strain_V_Dstar_P_Pi_S2_S3; V_Dstar_Pstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_S2_S3; V_Dstar_Pstar_Pi_S2_S3 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_S2_S3; V_Dstar_D_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstar_D_Sigma_S2_S3; V_Dstar_D_Pi_S2_S3 = 0+ ratio*Strain_V_Dstar_D_Pi_S2_S3; V_Dstar_D_Delta_S2_S3 = 0+ ratio*Strain_V_Dstar_D_Delta_S2_S3; V_Dstar_Dstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_S2_S3; V_Dstar_Dstar_Pi_S2_S3 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_S2_S3; V_Dstar_Dstar_Delta_S2_S3 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_S2_S3; V_Dstar_Dstarstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_S2_S3; V_Dstar_Dstarstar_Pi_S2_S3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_S2_S3; V_Dstar_Dstarstar_Delta_S2_S3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_S2_S3; V_Dstarstar_S_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_S2_S3; V_Dstarstar_P_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_S2_S3; V_Dstarstar_P_Pi_S2_S3 = 0+ ratio*Strain_V_Dstarstar_P_Pi_S2_S3; V_Dstarstar_Pstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_S2_S3; V_Dstarstar_Pstar_Pi_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_S2_S3; V_Dstarstar_D_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_S2_S3; V_Dstarstar_D_Pi_S2_S3 = 0+ ratio*Strain_V_Dstarstar_D_Pi_S2_S3; V_Dstarstar_D_Delta_S2_S3 = 0+ ratio*Strain_V_Dstarstar_D_Delta_S2_S3; V_Dstarstar_Dstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_S2_S3; V_Dstarstar_Dstar_Pi_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_S2_S3; V_Dstarstar_Dstar_Delta_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_S2_S3; V_Dstarstar_Dstarstar_Sigma_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_S2_S3; V_Dstarstar_Dstarstar_Pi_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_S2_S3; V_Dstarstar_Dstarstar_Delta_S2_S3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_S2_S3; V_S_S_Sigma_S3_S2 = -0.724089572401920+ ratio*Strain_V_S_S_Sigma_S3_S2; V_S_P_Sigma_S3_S2 = 0.010140308004201+ ratio*Strain_V_S_P_Sigma_S3_S2; V_S_Pstar_Sigma_S3_S2 = -8.243590282863005e-05+ ratio*Strain_V_S_Pstar_Sigma_S3_S2; V_S_D_Sigma_S3_S2 = 0+ ratio*Strain_V_S_D_Sigma_S3_S2; V_S_Dstar_Sigma_S3_S2 = 0+ ratio*Strain_V_S_Dstar_Sigma_S3_S2; V_S_Dstarstar_Sigma_S3_S2 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_S3_S2; V_P_S_Sigma_S3_S2 = 0.010140308004201+ ratio*Strain_V_P_S_Sigma_S3_S2; V_P_P_Sigma_S3_S2 = 0.286392370214193+ ratio*Strain_V_P_P_Sigma_S3_S2; V_P_P_Pi_S3_S2 = 0+ ratio*Strain_V_P_P_Pi_S3_S2; V_P_Pstar_Sigma_S3_S2 = 0.001442456308043+ ratio*Strain_V_P_Pstar_Sigma_S3_S2; V_P_Pstar_Pi_S3_S2 = 0+ ratio*Strain_V_P_Pstar_Pi_S3_S2; V_P_D_Sigma_S3_S2 = 0+ ratio*Strain_V_P_D_Sigma_S3_S2; V_P_D_Pi_S3_S2 = 0+ ratio*Strain_V_P_D_Pi_S3_S2; V_P_Dstar_Sigma_S3_S2 = 0+ ratio*Strain_V_P_Dstar_Sigma_S3_S2; V_P_Dstar_Pi_S3_S2 = 0+ ratio*Strain_V_P_Dstar_Pi_S3_S2; V_P_Dstarstar_Sigma_S3_S2 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_S3_S2; V_P_Dstarstar_Pi_S3_S2 = 0+ ratio*Strain_V_P_Dstarstar_Pi_S3_S2; V_Pstar_S_Sigma_S3_S2 = 8.243590282863005e-05+ ratio*Strain_V_Pstar_S_Sigma_S3_S2; V_Pstar_P_Sigma_S3_S2 = 0.001442456308043+ ratio*Strain_V_Pstar_P_Sigma_S3_S2; V_Pstar_P_Pi_S3_S2 = 0+ ratio*Strain_V_Pstar_P_Pi_S3_S2; V_Pstar_Pstar_Sigma_S3_S2 = 0.064642980424990+ ratio*Strain_V_Pstar_Pstar_Sigma_S3_S2; V_Pstar_Pstar_Pi_S3_S2 = -0.273064961462082+ ratio*Strain_V_Pstar_Pstar_Pi_S3_S2; V_Pstar_D_Sigma_S3_S2 = 0+ ratio*Strain_V_Pstar_D_Sigma_S3_S2; V_Pstar_D_Pi_S3_S2 = 0+ ratio*Strain_V_Pstar_D_Pi_S3_S2; V_Pstar_Dstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_S3_S2; V_Pstar_Dstar_Pi_S3_S2 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_S3_S2; V_Pstar_Dstarstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_S3_S2; V_Pstar_Dstarstar_Pi_S3_S2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_S3_S2; V_D_S_Sigma_S3_S2 = 0+ ratio*Strain_V_D_S_Sigma_S3_S2; V_D_P_Sigma_S3_S2 = 0+ ratio*Strain_V_D_P_Sigma_S3_S2; V_D_P_Pi_S3_S2 = 0+ ratio*Strain_V_D_P_Pi_S3_S2; V_D_Pstar_Sigma_S3_S2 = 0+ ratio*Strain_V_D_Pstar_Sigma_S3_S2; V_D_Pstar_Pi_S3_S2 = 0+ ratio*Strain_V_D_Pstar_Pi_S3_S2; V_D_D_Sigma_S3_S2 = 0+ ratio*Strain_V_D_D_Sigma_S3_S2; V_D_D_Pi_S3_S2 = 0+ ratio*Strain_V_D_D_Pi_S3_S2; V_D_D_Delta_S3_S2 = 0+ ratio*Strain_V_D_D_Delta_S3_S2; V_D_Dstar_Sigma_S3_S2 = 0+ ratio*Strain_V_D_Dstar_Sigma_S3_S2; V_D_Dstar_Pi_S3_S2 = 0+ ratio*Strain_V_D_Dstar_Pi_S3_S2; V_D_Dstar_Delta_S3_S2 = 0+ ratio*Strain_V_D_Dstar_Delta_S3_S2; V_D_Dstarstar_Sigma_S3_S2 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_S3_S2; V_D_Dstarstar_Pi_S3_S2 = 0+ ratio*Strain_V_D_Dstarstar_Pi_S3_S2; V_D_Dstarstar_Delta_S3_S2 = 0+ ratio*Strain_V_D_Dstarstar_Delta_S3_S2; V_Dstar_S_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstar_S_Sigma_S3_S2; V_Dstar_P_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstar_P_Sigma_S3_S2; V_Dstar_P_Pi_S3_S2 = 0+ ratio*Strain_V_Dstar_P_Pi_S3_S2; V_Dstar_Pstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_S3_S2; V_Dstar_Pstar_Pi_S3_S2 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_S3_S2; V_Dstar_D_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstar_D_Sigma_S3_S2; V_Dstar_D_Pi_S3_S2 = 0+ ratio*Strain_V_Dstar_D_Pi_S3_S2; V_Dstar_D_Delta_S3_S2 = 0+ ratio*Strain_V_Dstar_D_Delta_S3_S2; V_Dstar_Dstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_S3_S2; V_Dstar_Dstar_Pi_S3_S2 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_S3_S2; V_Dstar_Dstar_Delta_S3_S2 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_S3_S2; V_Dstar_Dstarstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_S3_S2; V_Dstar_Dstarstar_Pi_S3_S2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_S3_S2; V_Dstar_Dstarstar_Delta_S3_S2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_S3_S2; V_Dstarstar_S_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_S3_S2; V_Dstarstar_P_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_S3_S2; V_Dstarstar_P_Pi_S3_S2 = 0+ ratio*Strain_V_Dstarstar_P_Pi_S3_S2; V_Dstarstar_Pstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_S3_S2; V_Dstarstar_Pstar_Pi_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_S3_S2; V_Dstarstar_D_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_S3_S2; V_Dstarstar_D_Pi_S3_S2 = 0+ ratio*Strain_V_Dstarstar_D_Pi_S3_S2; V_Dstarstar_D_Delta_S3_S2 = 0+ ratio*Strain_V_Dstarstar_D_Delta_S3_S2; V_Dstarstar_Dstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_S3_S2; V_Dstarstar_Dstar_Pi_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_S3_S2; V_Dstarstar_Dstar_Delta_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_S3_S2; V_Dstarstar_Dstarstar_Sigma_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_S3_S2; V_Dstarstar_Dstarstar_Pi_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_S3_S2; V_Dstarstar_Dstarstar_Delta_S3_S2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_S3_S2; rule[E_$param$_S2] = E_$param1$_S1; rule[E_$param$_S3] = E_$param1$_S1; rule[E_$param$_S4] = E_$param1$_S1; rule[V_$param$_S2_S2] = V_$param1$_S1_S1; rule[V_$param$_S3_S3] = V_$param1$_S1_S1; rule[V_$param$_S4_S4] = V_$param1$_S1_S1; rule[V_$param$_S1_S4] = V_$param1$_S2_S3; rule[V_$param$_S4_S1] = V_$param1$_S3_S2; rule[V_$param$_Mo_S2] = V_$param1$_Mo_S1; rule[V_$param$_Mo_S3] = V_$param1$_Mo_S1; rule[V_$param$_Mo_S4] = V_$param1$_Mo_S1; rule[V_$param$_S2_Mo] = V_$param1$_S1_Mo; rule[V_$param$_S3_Mo] = V_$param1$_S1_Mo; rule[V_$param$_S4_Mo] = V_$param1$_S1_Mo; } group Hesam_GGA { VBO = 0.0; E_S_Mo = -2.081953190925830; E_Dz2_Mo = 3.749346344096500; E_Dxzstar_Mo = -1.230542844925510; E_Dyzstar_Mo = -1.230542844925510; E_Dxystarstar_Mo = -0.898286476015107; E_Dx2~y2starstar_Mo = -0.898286476015107; E_Pz_Mo = 5.545568822313660; E_Pxstar_Mo = 9.381418256871401; E_Pystar_Mo = 9.381418256871401; E_S_S1 = -10.962589908200600; E_Pz_S1 = -2.849547569361200; E_Pxstar_S1 = 2.288706450388840; E_Pystar_S1 = 2.288706450388840; E_Dz2_S1 = 5.668737362563820; E_Dxzstar_S1 = 16.468854447466398; E_Dyzstar_S1 = 16.468854447466398; E_Dxystarstar_S1 = 10.459172288597300; E_Dx2~y2starstar_S1 = 10.459172288597300; rule[E_$param$_S2] = E_$param1$_S1; rule[E_$param$_S3] = E_$param1$_S1; rule[E_$param$_S4] = E_$param1$_S1; V_S_S_Sigma_Mo_S1 = -1.394130425642270; V_S_P_Sigma_Mo_S1 = 1.229828107239450; V_S_Pstar_Sigma_Mo_S1 = 0.018232891434367; V_S_D_Sigma_Mo_S1 = -0.082131355244229; V_S_Dstar_Sigma_Mo_S1 = -0.013503922330267; V_S_Dstarstar_Sigma_Mo_S1 = -0.717553101827571; V_P_S_Sigma_Mo_S1 = -2.364838985721840; V_P_P_Sigma_Mo_S1 = 2.196617326053200; V_P_P_Pi_Mo_S1 = 0; V_P_Pstar_Sigma_Mo_S1 = 0.004919893082308; V_P_Pstar_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = -6.016239027893980e-005; V_P_D_Pi_Mo_S1 = 0; V_P_Dstar_Sigma_Mo_S1 = 0; V_P_Dstar_Pi_Mo_S1 = 6.709910912918780e-004; V_P_Dstarstar_Sigma_Mo_S1 = -3.920068140201570; V_P_Dstarstar_Pi_Mo_S1 = 0; V_Pstar_S_Sigma_Mo_S1 = -0.003409923291675; V_Pstar_P_Sigma_Mo_S1 = 0.014428745524382; V_Pstar_P_Pi_Mo_S1 = 0; V_Pstar_Pstar_Sigma_Mo_S1 = -2.099717809070310; V_Pstar_Pstar_Pi_Mo_S1 = 0.098725161378341; V_Pstar_D_Sigma_Mo_S1 = -1.499179563184970e-004; V_Pstar_D_Pi_Mo_S1 = 0; V_Pstar_Dstar_Sigma_Mo_S1 = -4.066216282906070e-004; V_Pstar_Dstar_Pi_Mo_S1 = 8.850988469354531e-004; V_Pstar_Dstarstar_Sigma_Mo_S1 = -1.475971883520300; V_Pstar_Dstarstar_Pi_Mo_S1 = 1.721137517230090; V_D_S_Sigma_Mo_S1 = -2.268925011091810; V_D_P_Sigma_Mo_S1 = 0; V_D_P_Pi_Mo_S1 = -0.064237203941740; V_D_Pstar_Sigma_Mo_S1 = 0; V_D_Pstar_Pi_Mo_S1 = -0.682200090279447; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0.081262973963932; V_D_D_Delta_Mo_S1 = 0; V_D_Dstar_Sigma_Mo_S1 = -7.190289388719960e-004; V_D_Dstar_Pi_Mo_S1 = 0; V_D_Dstar_Delta_Mo_S1 = 0; V_D_Dstarstar_Sigma_Mo_S1 = -0.265415749227009; V_D_Dstarstar_Pi_Mo_S1 = 0; V_D_Dstarstar_Delta_Mo_S1 = 0; V_Dstar_S_Sigma_Mo_S1 = 1.011445891081550; V_Dstar_P_Sigma_Mo_S1 = 0.135483629641292; V_Dstar_P_Pi_Mo_S1 = 0; V_Dstar_Pstar_Sigma_Mo_S1 = 0.918935132182659; V_Dstar_Pstar_Pi_Mo_S1 = -1.961816011510800; V_Dstar_D_Sigma_Mo_S1 = 0; V_Dstar_D_Pi_Mo_S1 = 0; V_Dstar_D_Delta_Mo_S1 = -3.954382371283770; V_Dstar_Dstar_Sigma_Mo_S1 = 2.347493772794190; V_Dstar_Dstar_Pi_Mo_S1 = 1.603586734894700e-004; V_Dstar_Dstar_Delta_Mo_S1 = 0; V_Dstar_Dstarstar_Sigma_Mo_S1 = -1.563628644000770; V_Dstar_Dstarstar_Pi_Mo_S1 = 3.629170122433890; V_Dstar_Dstarstar_Delta_Mo_S1 = 0; V_Dstarstar_S_Sigma_Mo_S1 = -2.083902862710180; V_Dstarstar_P_Sigma_Mo_S1 = 2.253747400959590; V_Dstarstar_P_Pi_Mo_S1 = 0; V_Dstarstar_Pstar_Sigma_Mo_S1 = 1.786157228613850; V_Dstarstar_Pstar_Pi_Mo_S1 = -2.540244884397640; V_Dstarstar_D_Sigma_Mo_S1 = 0; V_Dstarstar_D_Pi_Mo_S1 = 0; V_Dstarstar_D_Delta_Mo_S1 = -0.184707209071637; V_Dstarstar_Dstar_Sigma_Mo_S1 = -0.672027252507809; V_Dstarstar_Dstar_Pi_Mo_S1 = 0.001112754704123; V_Dstarstar_Dstar_Delta_Mo_S1 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S1 = -5.048942396433400e-004; V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0.004276706032436; V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0; V_S_S_Sigma_S1_Mo = -1.394130425642270; V_S_P_Sigma_S1_Mo = 2.364838985721840; V_S_Pstar_Sigma_S1_Mo = 0.003409923291675; V_S_D_Sigma_S1_Mo = -2.268925011091810; V_S_Dstar_Sigma_S1_Mo = 1.011445891081550; V_S_Dstarstar_Sigma_S1_Mo = -2.083902862710180; V_P_S_Sigma_S1_Mo = 2.364838985721840; V_P_P_Sigma_S1_Mo = 2.196617326053200; V_P_P_Pi_S1_Mo = 0; V_P_Pstar_Sigma_S1_Mo = 0.014428745524382; V_P_Pstar_Pi_S1_Mo = 0; V_P_D_Sigma_S1_Mo = 0; V_P_D_Pi_S1_Mo = 0.064237203941740; V_P_Dstar_Sigma_S1_Mo = -0.135483629641292; V_P_Dstar_Pi_S1_Mo = 0; V_P_Dstarstar_Sigma_S1_Mo = -2.253747400959590; V_P_Dstarstar_Pi_S1_Mo = 0; V_Pstar_S_Sigma_S1_Mo = -0.018232891434367; V_Pstar_P_Sigma_S1_Mo = 0.004919893082308; V_Pstar_P_Pi_S1_Mo = 0; V_Pstar_Pstar_Sigma_S1_Mo = -2.099717809070310; V_Pstar_Pstar_Pi_S1_Mo = 0.098725161378341; V_Pstar_D_Sigma_S1_Mo = 0; V_Pstar_D_Pi_S1_Mo = 0.682200090279447; V_Pstar_Dstar_Sigma_S1_Mo = -0.918935132182659; V_Pstar_Dstar_Pi_S1_Mo = 1.961816011510800; V_Pstar_Dstarstar_Sigma_S1_Mo = -1.786157228613850; V_Pstar_Dstarstar_Pi_S1_Mo = 2.540244884397640; V_D_S_Sigma_S1_Mo = -2.268925011091810; V_D_P_Sigma_S1_Mo = 6.016239027893980e-005; V_D_P_Pi_S1_Mo = 0; V_D_Pstar_Sigma_S1_Mo = 1.499179563184970e-004; V_D_Pstar_Pi_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0.081262973963932; V_D_D_Delta_S1_Mo = 0; V_D_Dstar_Sigma_S1_Mo = 0; V_D_Dstar_Pi_S1_Mo = 0; V_D_Dstar_Delta_S1_Mo = -3.954382371283770; V_D_Dstarstar_Sigma_S1_Mo = 0; V_D_Dstarstar_Pi_S1_Mo = 0; V_D_Dstarstar_Delta_S1_Mo = -0.184707209071637; V_Dstar_S_Sigma_S1_Mo = -0.013503922330267; V_Dstar_P_Sigma_S1_Mo = 0; V_Dstar_P_Pi_S1_Mo = -6.709910912918780e-004; V_Dstar_Pstar_Sigma_S1_Mo = 4.066216282906070e-004; V_Dstar_Pstar_Pi_S1_Mo = -8.850988469354531e-004; V_Dstar_D_Sigma_S1_Mo = -7.190289388719960e-004; V_Dstar_D_Pi_S1_Mo = 0; V_Dstar_D_Delta_S1_Mo = 0; V_Dstar_Dstar_Sigma_S1_Mo = 2.347493772794190; V_Dstar_Dstar_Pi_S1_Mo = 1.603586734894700e-004; V_Dstar_Dstar_Delta_S1_Mo = 0; V_Dstar_Dstarstar_Sigma_S1_Mo = -0.672027252507809; V_Dstar_Dstarstar_Pi_S1_Mo = 0.001112754704123; V_Dstar_Dstarstar_Delta_S1_Mo = 0; V_Dstarstar_S_Sigma_S1_Mo = -0.717553101827571; V_Dstarstar_P_Sigma_S1_Mo = 3.920068140201570; V_Dstarstar_P_Pi_S1_Mo = 0; V_Dstarstar_Pstar_Sigma_S1_Mo = 1.475971883520300; V_Dstarstar_Pstar_Pi_S1_Mo = -1.721137517230090; V_Dstarstar_D_Sigma_S1_Mo = -0.265415749227009; V_Dstarstar_D_Pi_S1_Mo = 0; V_Dstarstar_D_Delta_S1_Mo = 0; V_Dstarstar_Dstar_Sigma_S1_Mo = -1.563628644000770; V_Dstarstar_Dstar_Pi_S1_Mo = 3.629170122433890; V_Dstarstar_Dstar_Delta_S1_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S1_Mo = -5.048942396433400e-004; V_Dstarstar_Dstarstar_Pi_S1_Mo = 0.004276706032436; V_Dstarstar_Dstarstar_Delta_S1_Mo = 0; rule[V_$param$_Mo_S2] = V_$param1$_Mo_S1; rule[V_$param$_S2_Mo] = V_$param1$_S1_Mo; V_S_S_Sigma_Mo_Mo = -0.049875704735611; V_S_P_Sigma_Mo_Mo = 4.334996764096200e-004; V_S_Pstar_Sigma_Mo_Mo = 1.624460873180420; V_S_D_Sigma_Mo_Mo = -2.558190807380820; V_S_Dstar_Sigma_Mo_Mo = -0.028157898870694; V_S_Dstarstar_Sigma_Mo_Mo = -1.476014563049680e-004; V_P_S_Sigma_Mo_Mo = -4.334996764096200e-004; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = -2.540842688895770e-004; V_P_Pstar_Sigma_Mo_Mo = 2.161184597109410e-006; V_P_Pstar_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = -7.646874470728361e-005; V_P_D_Pi_Mo_Mo = 0; V_P_Dstar_Sigma_Mo_Mo = 0; V_P_Dstar_Pi_Mo_Mo = -2.862299787624810e-004; V_P_Dstarstar_Sigma_Mo_Mo = -6.848767441547660e-006; V_P_Dstarstar_Pi_Mo_Mo = 0; V_Pstar_S_Sigma_Mo_Mo = -1.624460873180420; V_Pstar_P_Sigma_Mo_Mo = 2.161184597109410e-006; V_Pstar_P_Pi_Mo_Mo = 0; V_Pstar_Pstar_Sigma_Mo_Mo = -0.327529639613562; V_Pstar_Pstar_Pi_Mo_Mo = -1.115490305232230; V_Pstar_D_Sigma_Mo_Mo = -0.001262525143812; V_Pstar_D_Pi_Mo_Mo = 0; V_Pstar_Dstar_Sigma_Mo_Mo = -2.771248359412430e-006; V_Pstar_Dstar_Pi_Mo_Mo = 7.675138054534170e-008; V_Pstar_Dstarstar_Sigma_Mo_Mo = -1.259482973871660; V_Pstar_Dstarstar_Pi_Mo_Mo = 0.283255750208733; V_D_S_Sigma_Mo_Mo = -2.558190807380820; V_D_P_Sigma_Mo_Mo = 7.646874470728361e-005; V_D_P_Pi_Mo_Mo = 0; V_D_Pstar_Sigma_Mo_Mo = 0.001262525143812; V_D_Pstar_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = 0; V_D_D_Pi_Mo_Mo = 0; V_D_D_Delta_Mo_Mo = -0.004198553345978; V_D_Dstar_Sigma_Mo_Mo = -1.094255527448830e-006; V_D_Dstar_Pi_Mo_Mo = 0; V_D_Dstar_Delta_Mo_Mo = 0; V_D_Dstarstar_Sigma_Mo_Mo = -2.481700308958950; V_D_Dstarstar_Pi_Mo_Mo = 0; V_D_Dstarstar_Delta_Mo_Mo = 0; V_Dstar_S_Sigma_Mo_Mo = -0.028157898870694; V_Dstar_P_Sigma_Mo_Mo = 0; V_Dstar_P_Pi_Mo_Mo = 2.862299787624810e-004; V_Dstar_Pstar_Sigma_Mo_Mo = 2.771248359412430e-006; V_Dstar_Pstar_Pi_Mo_Mo = -7.675138054534170e-008; V_Dstar_D_Sigma_Mo_Mo = -1.094255527448830e-006; V_Dstar_D_Pi_Mo_Mo = 0; V_Dstar_D_Delta_Mo_Mo = 0; V_Dstar_Dstar_Sigma_Mo_Mo = -1.966971348543690e-004; V_Dstar_Dstar_Pi_Mo_Mo = 0.782165292578347; V_Dstar_Dstar_Delta_Mo_Mo = 0; V_Dstar_Dstarstar_Sigma_Mo_Mo = -9.237024153373889e-006; V_Dstar_Dstarstar_Pi_Mo_Mo = 0.187953526065237; V_Dstar_Dstarstar_Delta_Mo_Mo = 0; V_Dstarstar_S_Sigma_Mo_Mo = -1.476014563049680e-004; V_Dstarstar_P_Sigma_Mo_Mo = 6.848767441547660e-006; V_Dstarstar_P_Pi_Mo_Mo = 0; V_Dstarstar_Pstar_Sigma_Mo_Mo = 1.259482973871660; V_Dstarstar_Pstar_Pi_Mo_Mo = -0.283255750208733; V_Dstarstar_D_Sigma_Mo_Mo = -2.481700308958950; V_Dstarstar_D_Pi_Mo_Mo = 0; V_Dstarstar_D_Delta_Mo_Mo = 0; V_Dstarstar_Dstar_Sigma_Mo_Mo = -9.237024153373889e-006; V_Dstarstar_Dstar_Pi_Mo_Mo = 0.187953526065237; V_Dstarstar_Dstar_Delta_Mo_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.028326844667384; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.694168033514797; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; V_S_S_Sigma_S1_S1 = -0.003245470389696; V_S_P_Sigma_S1_S1 = 0.002830690783736; V_S_Pstar_Sigma_S1_S1 = 0.774487575744951; V_S_D_Sigma_S1_S1 = 3.993521414625140e-004; V_S_Dstar_Sigma_S1_S1 = -2.588987319712030e-005; V_S_Dstarstar_Sigma_S1_S1 = 0.884521910790386; V_P_S_Sigma_S1_S1 = -0.002830690783736; V_P_P_Sigma_S1_S1 = 0; V_P_P_Pi_S1_S1 = 0.236653338602474; V_P_Pstar_Sigma_S1_S1 = 0.002553897428119; V_P_Pstar_Pi_S1_S1 = 0; V_P_D_Sigma_S1_S1 = -1.846092707327770e-005; V_P_D_Pi_S1_S1 = 0; V_P_Dstar_Sigma_S1_S1 = 0; V_P_Dstar_Pi_S1_S1 = 0.733253021136256; V_P_Dstarstar_Sigma_S1_S1 = -2.620023741856340e-004; V_P_Dstarstar_Pi_S1_S1 = 0; V_Pstar_S_Sigma_S1_S1 = -0.774487575744951; V_Pstar_P_Sigma_S1_S1 = 0.002553897428119; V_Pstar_P_Pi_S1_S1 = 0; V_Pstar_Pstar_Sigma_S1_S1 = -0.163910250335246; V_Pstar_Pstar_Pi_S1_S1 = 0.005559292679005; V_Pstar_D_Sigma_S1_S1 = -0.253857345226486; V_Pstar_D_Pi_S1_S1 = 0; V_Pstar_Dstar_Sigma_S1_S1 = -0.015042544369712; V_Pstar_Dstar_Pi_S1_S1 = 2.400054123248870e-004; V_Pstar_Dstarstar_Sigma_S1_S1 = 0.165470867726660; V_Pstar_Dstarstar_Pi_S1_S1 = 0.986170926204977; V_D_S_Sigma_S1_S1 = 3.993521414625140e-004; V_D_P_Sigma_S1_S1 = 1.846092707327770e-005; V_D_P_Pi_S1_S1 = 0; V_D_Pstar_Sigma_S1_S1 = 0.253857345226486; V_D_Pstar_Pi_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = 4.031398347336040e-004; V_D_Dstar_Sigma_S1_S1 = -0.688230595728896; V_D_Dstar_Pi_S1_S1 = 0; V_D_Dstar_Delta_S1_S1 = 0; V_D_Dstarstar_Sigma_S1_S1 = -1.113573644460960e-004; V_D_Dstarstar_Pi_S1_S1 = 0; V_D_Dstarstar_Delta_S1_S1 = 0; V_Dstar_S_Sigma_S1_S1 = -2.588987319712030e-005; V_Dstar_P_Sigma_S1_S1 = 0; V_Dstar_P_Pi_S1_S1 = -0.733253021136256; V_Dstar_Pstar_Sigma_S1_S1 = 0.015042544369712; V_Dstar_Pstar_Pi_S1_S1 = -2.400054123248870e-004; V_Dstar_D_Sigma_S1_S1 = -0.688230595728896; V_Dstar_D_Pi_S1_S1 = 0; V_Dstar_D_Delta_S1_S1 = 0; V_Dstar_Dstar_Sigma_S1_S1 = -5.139665761237300e-004; V_Dstar_Dstar_Pi_S1_S1 = 3.919478736543890; V_Dstar_Dstar_Delta_S1_S1 = 0; V_Dstar_Dstarstar_Sigma_S1_S1 = -1.716883189794800e-004; V_Dstar_Dstarstar_Pi_S1_S1 = 2.893565099785720e-005; V_Dstar_Dstarstar_Delta_S1_S1 = 0; V_Dstarstar_S_Sigma_S1_S1 = 0.884521910790386; V_Dstarstar_P_Sigma_S1_S1 = 2.620023741856340e-004; V_Dstarstar_P_Pi_S1_S1 = 0; V_Dstarstar_Pstar_Sigma_S1_S1 = -0.165470867726660; V_Dstarstar_Pstar_Pi_S1_S1 = -0.986170926204977; V_Dstarstar_D_Sigma_S1_S1 = -1.113573644460960e-004; V_Dstarstar_D_Pi_S1_S1 = 0; V_Dstarstar_D_Delta_S1_S1 = 0; V_Dstarstar_Dstar_Sigma_S1_S1 = -1.716883189794800e-004; V_Dstarstar_Dstar_Pi_S1_S1 = 2.893565099785720e-005; V_Dstarstar_Dstar_Delta_S1_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S1 = -0.006789780908818; V_Dstarstar_Dstarstar_Pi_S1_S1 = 0.008734446735980; V_Dstarstar_Dstarstar_Delta_S1_S1 = 0; rule[V_$param$_S2_S2] = V_$param1$_S1_S1; V_S_S_Sigma_S1_S2 = 0.037907667276602; V_S_P_Sigma_S1_S2 = 0; V_S_Pstar_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_Dstar_Sigma_S1_S2 = 0; V_S_Dstarstar_Sigma_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 0.102740567833499; V_P_P_Pi_S1_S2 = 0; V_P_Pstar_Sigma_S1_S2 = 0; V_P_Pstar_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_Dstar_Sigma_S1_S2 = 0; V_P_Dstar_Pi_S1_S2 = 0; V_P_Dstarstar_Sigma_S1_S2 = 0; V_P_Dstarstar_Pi_S1_S2 = 0; V_Pstar_S_Sigma_S1_S2 = 0; V_Pstar_P_Sigma_S1_S2 = 0; V_Pstar_P_Pi_S1_S2 = 0; V_Pstar_Pstar_Sigma_S1_S2 = 0; V_Pstar_Pstar_Pi_S1_S2 = -0.338233767283209; V_Pstar_D_Sigma_S1_S2 = 0; V_Pstar_D_Pi_S1_S2 = 0; V_Pstar_Dstar_Sigma_S1_S2 = 0; V_Pstar_Dstar_Pi_S1_S2 = 0; V_Pstar_Dstarstar_Sigma_S1_S2 = 0; V_Pstar_Dstarstar_Pi_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_Pstar_Sigma_S1_S2 = 0; V_D_Pstar_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = -3.814862614002910e-004; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_Dstar_Sigma_S1_S2 = 0; V_D_Dstar_Pi_S1_S2 = 0; V_D_Dstar_Delta_S1_S2 = 0; V_D_Dstarstar_Sigma_S1_S2 = 0; V_D_Dstarstar_Pi_S1_S2 = 0; V_D_Dstarstar_Delta_S1_S2 = 0; V_Dstar_S_Sigma_S1_S2 = 0; V_Dstar_P_Sigma_S1_S2 = 0; V_Dstar_P_Pi_S1_S2 = 0; V_Dstar_Pstar_Sigma_S1_S2 = 0; V_Dstar_Pstar_Pi_S1_S2 = 0; V_Dstar_D_Sigma_S1_S2 = 0; V_Dstar_D_Pi_S1_S2 = 0; V_Dstar_D_Delta_S1_S2 = 0; V_Dstar_Dstar_Sigma_S1_S2 = 0; V_Dstar_Dstar_Pi_S1_S2 = 0.021218271382392; V_Dstar_Dstar_Delta_S1_S2 = 0; V_Dstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstar_Dstarstar_Pi_S1_S2 = 0; V_Dstar_Dstarstar_Delta_S1_S2 = 0; V_Dstarstar_S_Sigma_S1_S2 = 0; V_Dstarstar_P_Sigma_S1_S2 = 0; V_Dstarstar_P_Pi_S1_S2 = 0; V_Dstarstar_Pstar_Sigma_S1_S2 = 0; V_Dstarstar_Pstar_Pi_S1_S2 = 0; V_Dstarstar_D_Sigma_S1_S2 = 0; V_Dstarstar_D_Pi_S1_S2 = 0; V_Dstarstar_D_Delta_S1_S2 = 0; V_Dstarstar_Dstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstar_Pi_S1_S2 = 0; V_Dstarstar_Dstar_Delta_S1_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstarstar_Pi_S1_S2 = 0; V_Dstarstar_Dstarstar_Delta_S1_S2 = -3.838362755573080; rule[V_$param$_S2_S1] = V_$param1$_S1_S2; //Yu He: H-passivate parameters V_S_S_Sigma_H_Mo = 0; V_S_Pstar_Sigma_H_Mo = 0; V_S_P_Sigma_H_Mo = 0; V_S_Dstarstar_Sigma_H_Mo = 0; V_S_Dstar_Sigma_H_Mo = 0; V_S_D_Sigma_H_Mo = 0; V_S_S_Sigma_H_S = 0; V_S_Pstar_Sigma_H_S = 0; V_S_P_Sigma_H_S = 0; V_S_Dstarstar_Sigma_H_S = 0; V_S_Dstar_Sigma_H_S = 0; V_S_D_Sigma_H_S = 0; } } group MoS2_SO{ group param_YaohuaTan_GGA_backup{ VBO = 0.0; SO_S_Mo = 0.0; SO_D_Mo = 0.15;//0.170438141991621; SO_Dstar_Mo = 0.15;//0.170438141991621; SO_Dstarstar_Mo = 0.15;//0.170438141991621; SO_P_Mo = 0.0 ; SO_Pstar_Mo = 0.0 ; SO_S_S1 = 0.0; SO_D_S1 = 0.0; SO_Dstar_S1 = 0.0; SO_Dstarstar_S1 = 0.0; SO_P_S1 = 0.01;// -0.050216804174539 ; SO_Pstar_S1 = 0.01;// -0.050216804174539 ; SO_S_S2 = 0.0; SO_D_S2 = 0.0; SO_Dstar_S2 = 0.0; SO_Dstarstar_S2 = 0.0; SO_P_S2 = 0.01;// -0.050216804174539 ; SO_Pstar_S2 = 0.01;// -0.050216804174539 ; SO_S_S3 = 0.0; SO_D_S3 = 0.0; SO_Dstar_S3 = 0.0; SO_Dstarstar_S3 = 0.0; SO_P_S3 = 0.01;// -0.050216804174539 ; SO_Pstar_S3 = 0.01;// -0.050216804174539 ; SO_S_S4 = 0.0; SO_D_S4 = 0.0; SO_Dstar_S4 = 0.0; SO_Dstarstar_S4 = 0.0; SO_P_S4 = 0.01;// -0.050216804174539 ; SO_Pstar_S4 = 0.01;// -0.050216804174539 ; rule[V_$param$_H] = 0.0; rule[V_$param$_H_$param$] = 0.0; E_S_Mo = 5.870549260980980+VBO; E_Dz2_Mo = -0.172539550713803+VBO; E_Dxzstar_Mo = 0.727335696631748+VBO; E_Dyzstar_Mo = 0.727335696631748+VBO; E_Dxystarstar_Mo = -0.258489326892160+VBO; E_Dx2~y2starstar_Mo = -0.258489326892160+VBO; E_Pz_Mo = 4.652793103073000+VBO; E_Pxstar_Mo = 24.022637720641399+VBO; E_Pystar_Mo = 24.022637720641399+VBO; E_S_S1 = 7.278194704961780+VBO; E_Pz_S1 = 0.021080319346466+VBO; E_Pxstar_S1 = -1.625903520638360+VBO; E_Pystar_S1 = -1.625903520638360+VBO; E_Dz2_S1 = 310+VBO; E_Dxzstar_S1 = 310+VBO; E_Dyzstar_S1 = 310+VBO; E_Dxystarstar_S1 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S1 = 3.101000000000000e+002+VBO; E_S_S2 = 7.278194704961780+VBO; E_Pz_S2 = 0.021080319346466+VBO; E_Pxstar_S2 = -1.625903520638360+VBO; E_Pystar_S2 = -1.625903520638360+VBO; E_Dz2_S2 = 310+VBO; E_Dxzstar_S2 = 310+VBO; E_Dyzstar_S2 = 310+VBO; E_Dxystarstar_S2 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S2 = 3.101000000000000e+002+VBO; E_S_S3 = 7.278194704961780+VBO; E_Pz_S3 = 0.021080319346466+VBO; E_Pxstar_S3 = -1.625903520638360+VBO; E_Pystar_S3 = -1.625903520638360+VBO; E_Dz2_S3 = 310+VBO; E_Dxzstar_S3 = 310+VBO; E_Dyzstar_S3 = 310+VBO; E_Dxystarstar_S3 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S3 = 3.101000000000000e+002+VBO; E_S_S4 = 7.278194704961780+VBO; E_Pz_S4 = 0.021080319346466+VBO; E_Pxstar_S4 = -1.625903520638360+VBO; E_Pystar_S4 = -1.625903520638360+VBO; E_Dz2_S4 = 310+VBO; E_Dxzstar_S4 = 310+VBO; E_Dyzstar_S4 = 310+VBO; E_Dxystarstar_S4 = 3.101000000000000e+002+VBO; E_Dx2~y2starstar_S4 = 3.101000000000000e+002+VBO; V_S_S_Sigma_Mo_S1 = -0.037633889757716; V_S_P_Sigma_Mo_S1 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S1 = 0.940081769740547; V_S_D_Sigma_Mo_S1 = 0; V_S_Dstar_Sigma_Mo_S1 = 0; V_S_Dstarstar_Sigma_Mo_S1 = 0; V_P_S_Sigma_Mo_S1 = 2.210533195041950; V_P_P_Sigma_Mo_S1 = -0.973477904832022; V_P_P_Pi_Mo_S1 = 0; V_P_Pstar_Sigma_Mo_S1 = -1.596662304308820; V_P_Pstar_Pi_Mo_S1 = 0; V_P_D_Sigma_Mo_S1 = 0; V_P_D_Pi_Mo_S1 = 0; V_P_Dstar_Sigma_Mo_S1 = 0; V_P_Dstar_Pi_Mo_S1 = 0; V_P_Dstarstar_Sigma_Mo_S1 = 0; V_P_Dstarstar_Pi_Mo_S1 = 0; V_Pstar_S_Sigma_Mo_S1 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S1 = 3.773915158015550; V_Pstar_P_Pi_Mo_S1 = 0; V_Pstar_Pstar_Sigma_Mo_S1 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S1 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S1 = 0; V_Pstar_D_Pi_Mo_S1 = 0; V_Pstar_Dstar_Sigma_Mo_S1 = 0; V_Pstar_Dstar_Pi_Mo_S1 = 0; V_Pstar_Dstarstar_Sigma_Mo_S1 = 0; V_Pstar_Dstarstar_Pi_Mo_S1 = 0; V_D_S_Sigma_Mo_S1 = -8.463913745263991; V_D_P_Sigma_Mo_S1 = 0; V_D_P_Pi_Mo_S1 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S1 = 0; V_D_Pstar_Pi_Mo_S1 = 1.923069944510130; V_D_D_Sigma_Mo_S1 = 0; V_D_D_Pi_Mo_S1 = 0; V_D_D_Delta_Mo_S1 = 0; V_D_Dstar_Sigma_Mo_S1 = 0; V_D_Dstar_Pi_Mo_S1 = 0; V_D_Dstar_Delta_Mo_S1 = 0; V_D_Dstarstar_Sigma_Mo_S1 = 0; V_D_Dstarstar_Pi_Mo_S1 = 0; V_D_Dstarstar_Delta_Mo_S1 = 0; V_Dstar_S_Sigma_Mo_S1 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S1 = 2.247946304576560; V_Dstar_P_Pi_Mo_S1 = 0; V_Dstar_Pstar_Sigma_Mo_S1 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S1 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S1 = 0; V_Dstar_D_Pi_Mo_S1 = 0; V_Dstar_D_Delta_Mo_S1 = 0; V_Dstar_Dstar_Sigma_Mo_S1 = 0; V_Dstar_Dstar_Pi_Mo_S1 = 0; V_Dstar_Dstar_Delta_Mo_S1 = 0; V_Dstar_Dstarstar_Sigma_Mo_S1 = 0; V_Dstar_Dstarstar_Pi_Mo_S1 = 0; V_Dstar_Dstarstar_Delta_Mo_S1 = 0; V_Dstarstar_S_Sigma_Mo_S1 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S1 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S1 = 0; V_Dstarstar_Pstar_Sigma_Mo_S1 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S1 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S1 = 0; V_Dstarstar_D_Pi_Mo_S1 = 0; V_Dstarstar_D_Delta_Mo_S1 = 0; V_Dstarstar_Dstar_Sigma_Mo_S1 = 0; V_Dstarstar_Dstar_Pi_Mo_S1 = 0; V_Dstarstar_Dstar_Delta_Mo_S1 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S1 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S1 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S1 = 0; V_S_S_Sigma_S1_Mo = -0.037633889757716; V_S_P_Sigma_S1_Mo = -2.210533195041950; V_S_Pstar_Sigma_S1_Mo = 3.176190381683670; V_S_D_Sigma_S1_Mo = -8.463913745263991; V_S_Dstar_Sigma_S1_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S1_Mo = 1.098554844356780; V_P_S_Sigma_S1_Mo = -2.210533195041950; V_P_P_Sigma_S1_Mo = -0.973477904832022; V_P_P_Pi_S1_Mo = 0; V_P_Pstar_Sigma_S1_Mo = 3.773915158015550; V_P_Pstar_Pi_S1_Mo = 0; V_P_D_Sigma_S1_Mo = 0; V_P_D_Pi_S1_Mo = 0.463691199012643; V_P_Dstar_Sigma_S1_Mo = -2.247946304576560; V_P_Dstar_Pi_S1_Mo = 0; V_P_Dstarstar_Sigma_S1_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S1_Mo = 0; V_Pstar_S_Sigma_S1_Mo = -0.940081769740547; V_Pstar_P_Sigma_S1_Mo = -1.596662304308820; V_Pstar_P_Pi_S1_Mo = 0; V_Pstar_Pstar_Sigma_S1_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S1_Mo = 1.892444496719240; V_Pstar_D_Sigma_S1_Mo = 0; V_Pstar_D_Pi_S1_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S1_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S1_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S1_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S1_Mo = -0.955024058009055; V_D_S_Sigma_S1_Mo = -8.463913745263991; V_D_P_Sigma_S1_Mo = 0; V_D_P_Pi_S1_Mo = 0; V_D_Pstar_Sigma_S1_Mo = 0; V_D_Pstar_Pi_S1_Mo = 0; V_D_D_Sigma_S1_Mo = 0; V_D_D_Pi_S1_Mo = 0; V_D_D_Delta_S1_Mo = 0; V_D_Dstar_Sigma_S1_Mo = 0; V_D_Dstar_Pi_S1_Mo = 0; V_D_Dstar_Delta_S1_Mo = 0; V_D_Dstarstar_Sigma_S1_Mo = 0; V_D_Dstarstar_Pi_S1_Mo = 0; V_D_Dstarstar_Delta_S1_Mo = 0; V_Dstar_S_Sigma_S1_Mo = 0; V_Dstar_P_Sigma_S1_Mo = 0; V_Dstar_P_Pi_S1_Mo = 0; V_Dstar_Pstar_Sigma_S1_Mo = 0; V_Dstar_Pstar_Pi_S1_Mo = 0; V_Dstar_D_Sigma_S1_Mo = 0; V_Dstar_D_Pi_S1_Mo = 0; V_Dstar_D_Delta_S1_Mo = 0; V_Dstar_Dstar_Sigma_S1_Mo = 0; V_Dstar_Dstar_Pi_S1_Mo = 0; V_Dstar_Dstar_Delta_S1_Mo = 0; V_Dstar_Dstarstar_Sigma_S1_Mo = 0; V_Dstar_Dstarstar_Pi_S1_Mo = 0; V_Dstar_Dstarstar_Delta_S1_Mo = 0; V_Dstarstar_S_Sigma_S1_Mo = 0; V_Dstarstar_P_Sigma_S1_Mo = 0; V_Dstarstar_P_Pi_S1_Mo = 0; V_Dstarstar_Pstar_Sigma_S1_Mo = 0; V_Dstarstar_Pstar_Pi_S1_Mo = 0; V_Dstarstar_D_Sigma_S1_Mo = 0; V_Dstarstar_D_Pi_S1_Mo = 0; V_Dstarstar_D_Delta_S1_Mo = 0; V_Dstarstar_Dstar_Sigma_S1_Mo = 0; V_Dstarstar_Dstar_Pi_S1_Mo = 0; V_Dstarstar_Dstar_Delta_S1_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S1_Mo = 0; V_Dstarstar_Dstarstar_Pi_S1_Mo = 0; V_Dstarstar_Dstarstar_Delta_S1_Mo = 0; V_S_S_Sigma_Mo_S2 = -0.037633889757716; V_S_P_Sigma_Mo_S2 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S2 = 0.940081769740547; V_S_D_Sigma_Mo_S2 = 0; V_S_Dstar_Sigma_Mo_S2 = 0; V_S_Dstarstar_Sigma_Mo_S2 = 0; V_P_S_Sigma_Mo_S2 = 2.210533195041950; V_P_P_Sigma_Mo_S2 = -0.973477904832022; V_P_P_Pi_Mo_S2 = 0; V_P_Pstar_Sigma_Mo_S2 = -1.596662304308820; V_P_Pstar_Pi_Mo_S2 = 0; V_P_D_Sigma_Mo_S2 = 0; V_P_D_Pi_Mo_S2 = 0; V_P_Dstar_Sigma_Mo_S2 = 0; V_P_Dstar_Pi_Mo_S2 = 0; V_P_Dstarstar_Sigma_Mo_S2 = 0; V_P_Dstarstar_Pi_Mo_S2 = 0; V_Pstar_S_Sigma_Mo_S2 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S2 = 3.773915158015550; V_Pstar_P_Pi_Mo_S2 = 0; V_Pstar_Pstar_Sigma_Mo_S2 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S2 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S2 = 0; V_Pstar_D_Pi_Mo_S2 = 0; V_Pstar_Dstar_Sigma_Mo_S2 = 0; V_Pstar_Dstar_Pi_Mo_S2 = 0; V_Pstar_Dstarstar_Sigma_Mo_S2 = 0; V_Pstar_Dstarstar_Pi_Mo_S2 = 0; V_D_S_Sigma_Mo_S2 = -8.463913745263991; V_D_P_Sigma_Mo_S2 = 0; V_D_P_Pi_Mo_S2 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S2 = 0; V_D_Pstar_Pi_Mo_S2 = 1.923069944510130; V_D_D_Sigma_Mo_S2 = 0; V_D_D_Pi_Mo_S2 = 0; V_D_D_Delta_Mo_S2 = 0; V_D_Dstar_Sigma_Mo_S2 = 0; V_D_Dstar_Pi_Mo_S2 = 0; V_D_Dstar_Delta_Mo_S2 = 0; V_D_Dstarstar_Sigma_Mo_S2 = 0; V_D_Dstarstar_Pi_Mo_S2 = 0; V_D_Dstarstar_Delta_Mo_S2 = 0; V_Dstar_S_Sigma_Mo_S2 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S2 = 2.247946304576560; V_Dstar_P_Pi_Mo_S2 = 0; V_Dstar_Pstar_Sigma_Mo_S2 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S2 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S2 = 0; V_Dstar_D_Pi_Mo_S2 = 0; V_Dstar_D_Delta_Mo_S2 = 0; V_Dstar_Dstar_Sigma_Mo_S2 = 0; V_Dstar_Dstar_Pi_Mo_S2 = 0; V_Dstar_Dstar_Delta_Mo_S2 = 0; V_Dstar_Dstarstar_Sigma_Mo_S2 = 0; V_Dstar_Dstarstar_Pi_Mo_S2 = 0; V_Dstar_Dstarstar_Delta_Mo_S2 = 0; V_Dstarstar_S_Sigma_Mo_S2 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S2 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S2 = 0; V_Dstarstar_Pstar_Sigma_Mo_S2 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S2 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S2 = 0; V_Dstarstar_D_Pi_Mo_S2 = 0; V_Dstarstar_D_Delta_Mo_S2 = 0; V_Dstarstar_Dstar_Sigma_Mo_S2 = 0; V_Dstarstar_Dstar_Pi_Mo_S2 = 0; V_Dstarstar_Dstar_Delta_Mo_S2 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S2 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S2 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S2 = 0; V_S_S_Sigma_S2_Mo = -0.037633889757716; V_S_P_Sigma_S2_Mo = -2.210533195041950; V_S_Pstar_Sigma_S2_Mo = 3.176190381683670; V_S_D_Sigma_S2_Mo = -8.463913745263991; V_S_Dstar_Sigma_S2_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S2_Mo = 1.098554844356780; V_P_S_Sigma_S2_Mo = -2.210533195041950; V_P_P_Sigma_S2_Mo = -0.973477904832022; V_P_P_Pi_S2_Mo = 0; V_P_Pstar_Sigma_S2_Mo = 3.773915158015550; V_P_Pstar_Pi_S2_Mo = 0; V_P_D_Sigma_S2_Mo = 0; V_P_D_Pi_S2_Mo = 0.463691199012643; V_P_Dstar_Sigma_S2_Mo = -2.247946304576560; V_P_Dstar_Pi_S2_Mo = 0; V_P_Dstarstar_Sigma_S2_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S2_Mo = 0; V_Pstar_S_Sigma_S2_Mo = -0.940081769740547; V_Pstar_P_Sigma_S2_Mo = -1.596662304308820; V_Pstar_P_Pi_S2_Mo = 0; V_Pstar_Pstar_Sigma_S2_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S2_Mo = 1.892444496719240; V_Pstar_D_Sigma_S2_Mo = 0; V_Pstar_D_Pi_S2_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S2_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S2_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S2_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S2_Mo = -0.955024058009055; V_D_S_Sigma_S2_Mo = -8.463913745263991; V_D_P_Sigma_S2_Mo = 0; V_D_P_Pi_S2_Mo = 0; V_D_Pstar_Sigma_S2_Mo = 0; V_D_Pstar_Pi_S2_Mo = 0; V_D_D_Sigma_S2_Mo = 0; V_D_D_Pi_S2_Mo = 0; V_D_D_Delta_S2_Mo = 0; V_D_Dstar_Sigma_S2_Mo = 0; V_D_Dstar_Pi_S2_Mo = 0; V_D_Dstar_Delta_S2_Mo = 0; V_D_Dstarstar_Sigma_S2_Mo = 0; V_D_Dstarstar_Pi_S2_Mo = 0; V_D_Dstarstar_Delta_S2_Mo = 0; V_Dstar_S_Sigma_S2_Mo = 0; V_Dstar_P_Sigma_S2_Mo = 0; V_Dstar_P_Pi_S2_Mo = 0; V_Dstar_Pstar_Sigma_S2_Mo = 0; V_Dstar_Pstar_Pi_S2_Mo = 0; V_Dstar_D_Sigma_S2_Mo = 0; V_Dstar_D_Pi_S2_Mo = 0; V_Dstar_D_Delta_S2_Mo = 0; V_Dstar_Dstar_Sigma_S2_Mo = 0; V_Dstar_Dstar_Pi_S2_Mo = 0; V_Dstar_Dstar_Delta_S2_Mo = 0; V_Dstar_Dstarstar_Sigma_S2_Mo = 0; V_Dstar_Dstarstar_Pi_S2_Mo = 0; V_Dstar_Dstarstar_Delta_S2_Mo = 0; V_Dstarstar_S_Sigma_S2_Mo = 0; V_Dstarstar_P_Sigma_S2_Mo = 0; V_Dstarstar_P_Pi_S2_Mo = 0; V_Dstarstar_Pstar_Sigma_S2_Mo = 0; V_Dstarstar_Pstar_Pi_S2_Mo = 0; V_Dstarstar_D_Sigma_S2_Mo = 0; V_Dstarstar_D_Pi_S2_Mo = 0; V_Dstarstar_D_Delta_S2_Mo = 0; V_Dstarstar_Dstar_Sigma_S2_Mo = 0; V_Dstarstar_Dstar_Pi_S2_Mo = 0; V_Dstarstar_Dstar_Delta_S2_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S2_Mo = 0; V_Dstarstar_Dstarstar_Pi_S2_Mo = 0; V_Dstarstar_Dstarstar_Delta_S2_Mo = 0; V_S_S_Sigma_Mo_S3 = -0.037633889757716; V_S_P_Sigma_Mo_S3 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S3 = 0.940081769740547; V_S_D_Sigma_Mo_S3 = 0; V_S_Dstar_Sigma_Mo_S3 = 0; V_S_Dstarstar_Sigma_Mo_S3 = 0; V_P_S_Sigma_Mo_S3 = 2.210533195041950; V_P_P_Sigma_Mo_S3 = -0.973477904832022; V_P_P_Pi_Mo_S3 = 0; V_P_Pstar_Sigma_Mo_S3 = -1.596662304308820; V_P_Pstar_Pi_Mo_S3 = 0; V_P_D_Sigma_Mo_S3 = 0; V_P_D_Pi_Mo_S3 = 0; V_P_Dstar_Sigma_Mo_S3 = 0; V_P_Dstar_Pi_Mo_S3 = 0; V_P_Dstarstar_Sigma_Mo_S3 = 0; V_P_Dstarstar_Pi_Mo_S3 = 0; V_Pstar_S_Sigma_Mo_S3 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S3 = 3.773915158015550; V_Pstar_P_Pi_Mo_S3 = 0; V_Pstar_Pstar_Sigma_Mo_S3 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S3 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S3 = 0; V_Pstar_D_Pi_Mo_S3 = 0; V_Pstar_Dstar_Sigma_Mo_S3 = 0; V_Pstar_Dstar_Pi_Mo_S3 = 0; V_Pstar_Dstarstar_Sigma_Mo_S3 = 0; V_Pstar_Dstarstar_Pi_Mo_S3 = 0; V_D_S_Sigma_Mo_S3 = -8.463913745263991; V_D_P_Sigma_Mo_S3 = 0; V_D_P_Pi_Mo_S3 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S3 = 0; V_D_Pstar_Pi_Mo_S3 = 1.923069944510130; V_D_D_Sigma_Mo_S3 = 0; V_D_D_Pi_Mo_S3 = 0; V_D_D_Delta_Mo_S3 = 0; V_D_Dstar_Sigma_Mo_S3 = 0; V_D_Dstar_Pi_Mo_S3 = 0; V_D_Dstar_Delta_Mo_S3 = 0; V_D_Dstarstar_Sigma_Mo_S3 = 0; V_D_Dstarstar_Pi_Mo_S3 = 0; V_D_Dstarstar_Delta_Mo_S3 = 0; V_Dstar_S_Sigma_Mo_S3 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S3 = 2.247946304576560; V_Dstar_P_Pi_Mo_S3 = 0; V_Dstar_Pstar_Sigma_Mo_S3 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S3 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S3 = 0; V_Dstar_D_Pi_Mo_S3 = 0; V_Dstar_D_Delta_Mo_S3 = 0; V_Dstar_Dstar_Sigma_Mo_S3 = 0; V_Dstar_Dstar_Pi_Mo_S3 = 0; V_Dstar_Dstar_Delta_Mo_S3 = 0; V_Dstar_Dstarstar_Sigma_Mo_S3 = 0; V_Dstar_Dstarstar_Pi_Mo_S3 = 0; V_Dstar_Dstarstar_Delta_Mo_S3 = 0; V_Dstarstar_S_Sigma_Mo_S3 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S3 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S3 = 0; V_Dstarstar_Pstar_Sigma_Mo_S3 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S3 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S3 = 0; V_Dstarstar_D_Pi_Mo_S3 = 0; V_Dstarstar_D_Delta_Mo_S3 = 0; V_Dstarstar_Dstar_Sigma_Mo_S3 = 0; V_Dstarstar_Dstar_Pi_Mo_S3 = 0; V_Dstarstar_Dstar_Delta_Mo_S3 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S3 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S3 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S3 = 0; V_S_S_Sigma_S3_Mo = -0.037633889757716; V_S_P_Sigma_S3_Mo = -2.210533195041950; V_S_Pstar_Sigma_S3_Mo = 3.176190381683670; V_S_D_Sigma_S3_Mo = -8.463913745263991; V_S_Dstar_Sigma_S3_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S3_Mo = 1.098554844356780; V_P_S_Sigma_S3_Mo = -2.210533195041950; V_P_P_Sigma_S3_Mo = -0.973477904832022; V_P_P_Pi_S3_Mo = 0; V_P_Pstar_Sigma_S3_Mo = 3.773915158015550; V_P_Pstar_Pi_S3_Mo = 0; V_P_D_Sigma_S3_Mo = 0; V_P_D_Pi_S3_Mo = 0.463691199012643; V_P_Dstar_Sigma_S3_Mo = -2.247946304576560; V_P_Dstar_Pi_S3_Mo = 0; V_P_Dstarstar_Sigma_S3_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S3_Mo = 0; V_Pstar_S_Sigma_S3_Mo = -0.940081769740547; V_Pstar_P_Sigma_S3_Mo = -1.596662304308820; V_Pstar_P_Pi_S3_Mo = 0; V_Pstar_Pstar_Sigma_S3_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S3_Mo = 1.892444496719240; V_Pstar_D_Sigma_S3_Mo = 0; V_Pstar_D_Pi_S3_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S3_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S3_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S3_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S3_Mo = -0.955024058009055; V_D_S_Sigma_S3_Mo = -8.463913745263991; V_D_P_Sigma_S3_Mo = 0; V_D_P_Pi_S3_Mo = 0; V_D_Pstar_Sigma_S3_Mo = 0; V_D_Pstar_Pi_S3_Mo = 0; V_D_D_Sigma_S3_Mo = 0; V_D_D_Pi_S3_Mo = 0; V_D_D_Delta_S3_Mo = 0; V_D_Dstar_Sigma_S3_Mo = 0; V_D_Dstar_Pi_S3_Mo = 0; V_D_Dstar_Delta_S3_Mo = 0; V_D_Dstarstar_Sigma_S3_Mo = 0; V_D_Dstarstar_Pi_S3_Mo = 0; V_D_Dstarstar_Delta_S3_Mo = 0; V_Dstar_S_Sigma_S3_Mo = 0; V_Dstar_P_Sigma_S3_Mo = 0; V_Dstar_P_Pi_S3_Mo = 0; V_Dstar_Pstar_Sigma_S3_Mo = 0; V_Dstar_Pstar_Pi_S3_Mo = 0; V_Dstar_D_Sigma_S3_Mo = 0; V_Dstar_D_Pi_S3_Mo = 0; V_Dstar_D_Delta_S3_Mo = 0; V_Dstar_Dstar_Sigma_S3_Mo = 0; V_Dstar_Dstar_Pi_S3_Mo = 0; V_Dstar_Dstar_Delta_S3_Mo = 0; V_Dstar_Dstarstar_Sigma_S3_Mo = 0; V_Dstar_Dstarstar_Pi_S3_Mo = 0; V_Dstar_Dstarstar_Delta_S3_Mo = 0; V_Dstarstar_S_Sigma_S3_Mo = 0; V_Dstarstar_P_Sigma_S3_Mo = 0; V_Dstarstar_P_Pi_S3_Mo = 0; V_Dstarstar_Pstar_Sigma_S3_Mo = 0; V_Dstarstar_Pstar_Pi_S3_Mo = 0; V_Dstarstar_D_Sigma_S3_Mo = 0; V_Dstarstar_D_Pi_S3_Mo = 0; V_Dstarstar_D_Delta_S3_Mo = 0; V_Dstarstar_Dstar_Sigma_S3_Mo = 0; V_Dstarstar_Dstar_Pi_S3_Mo = 0; V_Dstarstar_Dstar_Delta_S3_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S3_Mo = 0; V_Dstarstar_Dstarstar_Pi_S3_Mo = 0; V_Dstarstar_Dstarstar_Delta_S3_Mo = 0; V_S_S_Sigma_Mo_S4 = -0.037633889757716; V_S_P_Sigma_Mo_S4 = -2.502369986026650; V_S_Pstar_Sigma_Mo_S4 = 0.940081769740547; V_S_D_Sigma_Mo_S4 = 0; V_S_Dstar_Sigma_Mo_S4 = 0; V_S_Dstarstar_Sigma_Mo_S4 = 0; V_P_S_Sigma_Mo_S4 = 2.210533195041950; V_P_P_Sigma_Mo_S4 = -0.973477904832022; V_P_P_Pi_Mo_S4 = 0; V_P_Pstar_Sigma_Mo_S4 = -1.596662304308820; V_P_Pstar_Pi_Mo_S4 = 0; V_P_D_Sigma_Mo_S4 = 0; V_P_D_Pi_Mo_S4 = 0; V_P_Dstar_Sigma_Mo_S4 = 0; V_P_Dstar_Pi_Mo_S4 = 0; V_P_Dstarstar_Sigma_Mo_S4 = 0; V_P_Dstarstar_Pi_Mo_S4 = 0; V_Pstar_S_Sigma_Mo_S4 = -3.176190381683670; V_Pstar_P_Sigma_Mo_S4 = 3.773915158015550; V_Pstar_P_Pi_Mo_S4 = 0; V_Pstar_Pstar_Sigma_Mo_S4 = -3.774430233924550; V_Pstar_Pstar_Pi_Mo_S4 = 1.892444496719240; V_Pstar_D_Sigma_Mo_S4 = 0; V_Pstar_D_Pi_Mo_S4 = 0; V_Pstar_Dstar_Sigma_Mo_S4 = 0; V_Pstar_Dstar_Pi_Mo_S4 = 0; V_Pstar_Dstarstar_Sigma_Mo_S4 = 0; V_Pstar_Dstarstar_Pi_Mo_S4 = 0; V_D_S_Sigma_Mo_S4 = -8.463913745263991; V_D_P_Sigma_Mo_S4 = 0; V_D_P_Pi_Mo_S4 = -0.463691199012643; V_D_Pstar_Sigma_Mo_S4 = 0; V_D_Pstar_Pi_Mo_S4 = 1.923069944510130; V_D_D_Sigma_Mo_S4 = 0; V_D_D_Pi_Mo_S4 = 0; V_D_D_Delta_Mo_S4 = 0; V_D_Dstar_Sigma_Mo_S4 = 0; V_D_Dstar_Pi_Mo_S4 = 0; V_D_Dstar_Delta_Mo_S4 = 0; V_D_Dstarstar_Sigma_Mo_S4 = 0; V_D_Dstarstar_Pi_Mo_S4 = 0; V_D_Dstarstar_Delta_Mo_S4 = 0; V_Dstar_S_Sigma_Mo_S4 = 0.010073838699466; V_Dstar_P_Sigma_Mo_S4 = 2.247946304576560; V_Dstar_P_Pi_Mo_S4 = 0; V_Dstar_Pstar_Sigma_Mo_S4 = 2.342774015302080; V_Dstar_Pstar_Pi_Mo_S4 = -0.979648139883153; V_Dstar_D_Sigma_Mo_S4 = 0; V_Dstar_D_Pi_Mo_S4 = 0; V_Dstar_D_Delta_Mo_S4 = 0; V_Dstar_Dstar_Sigma_Mo_S4 = 0; V_Dstar_Dstar_Pi_Mo_S4 = 0; V_Dstar_Dstar_Delta_Mo_S4 = 0; V_Dstar_Dstarstar_Sigma_Mo_S4 = 0; V_Dstar_Dstarstar_Pi_Mo_S4 = 0; V_Dstar_Dstarstar_Delta_Mo_S4 = 0; V_Dstarstar_S_Sigma_Mo_S4 = 1.098554844356780; V_Dstarstar_P_Sigma_Mo_S4 = 2.467962728062350; V_Dstarstar_P_Pi_Mo_S4 = 0; V_Dstarstar_Pstar_Sigma_Mo_S4 = -2.364768022196190; V_Dstarstar_Pstar_Pi_Mo_S4 = 0.955024058009055; V_Dstarstar_D_Sigma_Mo_S4 = 0; V_Dstarstar_D_Pi_Mo_S4 = 0; V_Dstarstar_D_Delta_Mo_S4 = 0; V_Dstarstar_Dstar_Sigma_Mo_S4 = 0; V_Dstarstar_Dstar_Pi_Mo_S4 = 0; V_Dstarstar_Dstar_Delta_Mo_S4 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_S4 = 0; V_Dstarstar_Dstarstar_Pi_Mo_S4 = 0; V_Dstarstar_Dstarstar_Delta_Mo_S4 = 0; V_S_S_Sigma_S4_Mo = -0.037633889757716; V_S_P_Sigma_S4_Mo = -2.210533195041950; V_S_Pstar_Sigma_S4_Mo = 3.176190381683670; V_S_D_Sigma_S4_Mo = -8.463913745263991; V_S_Dstar_Sigma_S4_Mo = 0.010073838699466; V_S_Dstarstar_Sigma_S4_Mo = 1.098554844356780; V_P_S_Sigma_S4_Mo = -2.210533195041950; V_P_P_Sigma_S4_Mo = -0.973477904832022; V_P_P_Pi_S4_Mo = 0; V_P_Pstar_Sigma_S4_Mo = 3.773915158015550; V_P_Pstar_Pi_S4_Mo = 0; V_P_D_Sigma_S4_Mo = 0; V_P_D_Pi_S4_Mo = 0.463691199012643; V_P_Dstar_Sigma_S4_Mo = -2.247946304576560; V_P_Dstar_Pi_S4_Mo = 0; V_P_Dstarstar_Sigma_S4_Mo = -2.467962728062350; V_P_Dstarstar_Pi_S4_Mo = 0; V_Pstar_S_Sigma_S4_Mo = -0.940081769740547; V_Pstar_P_Sigma_S4_Mo = -1.596662304308820; V_Pstar_P_Pi_S4_Mo = 0; V_Pstar_Pstar_Sigma_S4_Mo = -3.774430233924550; V_Pstar_Pstar_Pi_S4_Mo = 1.892444496719240; V_Pstar_D_Sigma_S4_Mo = 0; V_Pstar_D_Pi_S4_Mo = -1.923069944510130; V_Pstar_Dstar_Sigma_S4_Mo = -2.342774015302080; V_Pstar_Dstar_Pi_S4_Mo = 0.979648139883153; V_Pstar_Dstarstar_Sigma_S4_Mo = 2.364768022196190; V_Pstar_Dstarstar_Pi_S4_Mo = -0.955024058009055; V_D_S_Sigma_S4_Mo = -8.463913745263991; V_D_P_Sigma_S4_Mo = 0; V_D_P_Pi_S4_Mo = 0; V_D_Pstar_Sigma_S4_Mo = 0; V_D_Pstar_Pi_S4_Mo = 0; V_D_D_Sigma_S4_Mo = 0; V_D_D_Pi_S4_Mo = 0; V_D_D_Delta_S4_Mo = 0; V_D_Dstar_Sigma_S4_Mo = 0; V_D_Dstar_Pi_S4_Mo = 0; V_D_Dstar_Delta_S4_Mo = 0; V_D_Dstarstar_Sigma_S4_Mo = 0; V_D_Dstarstar_Pi_S4_Mo = 0; V_D_Dstarstar_Delta_S4_Mo = 0; V_Dstar_S_Sigma_S4_Mo = 0; V_Dstar_P_Sigma_S4_Mo = 0; V_Dstar_P_Pi_S4_Mo = 0; V_Dstar_Pstar_Sigma_S4_Mo = 0; V_Dstar_Pstar_Pi_S4_Mo = 0; V_Dstar_D_Sigma_S4_Mo = 0; V_Dstar_D_Pi_S4_Mo = 0; V_Dstar_D_Delta_S4_Mo = 0; V_Dstar_Dstar_Sigma_S4_Mo = 0; V_Dstar_Dstar_Pi_S4_Mo = 0; V_Dstar_Dstar_Delta_S4_Mo = 0; V_Dstar_Dstarstar_Sigma_S4_Mo = 0; V_Dstar_Dstarstar_Pi_S4_Mo = 0; V_Dstar_Dstarstar_Delta_S4_Mo = 0; V_Dstarstar_S_Sigma_S4_Mo = 0; V_Dstarstar_P_Sigma_S4_Mo = 0; V_Dstarstar_P_Pi_S4_Mo = 0; V_Dstarstar_Pstar_Sigma_S4_Mo = 0; V_Dstarstar_Pstar_Pi_S4_Mo = 0; V_Dstarstar_D_Sigma_S4_Mo = 0; V_Dstarstar_D_Pi_S4_Mo = 0; V_Dstarstar_D_Delta_S4_Mo = 0; V_Dstarstar_Dstar_Sigma_S4_Mo = 0; V_Dstarstar_Dstar_Pi_S4_Mo = 0; V_Dstarstar_Dstar_Delta_S4_Mo = 0; V_Dstarstar_Dstarstar_Sigma_S4_Mo = 0; V_Dstarstar_Dstarstar_Pi_S4_Mo = 0; V_Dstarstar_Dstarstar_Delta_S4_Mo = 0; V_S_S_Sigma_Mo_Mo = 0.009086243995614; V_S_P_Sigma_Mo_Mo = 0; V_S_Pstar_Sigma_Mo_Mo = 0.002064179095753; V_S_D_Sigma_Mo_Mo = 0.003907214107468; V_S_Dstar_Sigma_Mo_Mo = 0; V_S_Dstarstar_Sigma_Mo_Mo = 0.445320271246401; V_P_S_Sigma_Mo_Mo = 0; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = 1.035331773910130; V_P_Pstar_Sigma_Mo_Mo = 0; V_P_Pstar_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = 0; V_P_D_Pi_Mo_Mo = 0; V_P_Dstar_Sigma_Mo_Mo = 0; V_P_Dstar_Pi_Mo_Mo = -0.504103243365579; V_P_Dstarstar_Sigma_Mo_Mo = 0; V_P_Dstarstar_Pi_Mo_Mo = 0; V_Pstar_S_Sigma_Mo_Mo = -0.002064179095753; V_Pstar_P_Sigma_Mo_Mo = 0; V_Pstar_P_Pi_Mo_Mo = 0; V_Pstar_Pstar_Sigma_Mo_Mo = -0.516899304401357; V_Pstar_Pstar_Pi_Mo_Mo = -5.224998840906090; V_Pstar_D_Sigma_Mo_Mo = -2.290201103200440; V_Pstar_D_Pi_Mo_Mo = 0; V_Pstar_Dstar_Sigma_Mo_Mo = 0; V_Pstar_Dstar_Pi_Mo_Mo = 0; V_Pstar_Dstarstar_Sigma_Mo_Mo = -1.595645282284080; V_Pstar_Dstarstar_Pi_Mo_Mo = 1.372666417460030; V_D_S_Sigma_Mo_Mo = 0.003907214107468; V_D_P_Sigma_Mo_Mo = 0; V_D_P_Pi_Mo_Mo = 0; V_D_Pstar_Sigma_Mo_Mo = 2.290201103200440; V_D_Pstar_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = 0; V_D_D_Pi_Mo_Mo = 0; V_D_D_Delta_Mo_Mo = 0.414234793622925; V_D_Dstar_Sigma_Mo_Mo = 0; V_D_Dstar_Pi_Mo_Mo = 0; V_D_Dstar_Delta_Mo_Mo = 0; V_D_Dstarstar_Sigma_Mo_Mo = -0.830909096518190; V_D_Dstarstar_Pi_Mo_Mo = 0; V_D_Dstarstar_Delta_Mo_Mo = 0; V_Dstar_S_Sigma_Mo_Mo = 0; V_Dstar_P_Sigma_Mo_Mo = 0; V_Dstar_P_Pi_Mo_Mo = 0.504103243365579; V_Dstar_Pstar_Sigma_Mo_Mo = 0; V_Dstar_Pstar_Pi_Mo_Mo = 0; V_Dstar_D_Sigma_Mo_Mo = 0; V_Dstar_D_Pi_Mo_Mo = 0; V_Dstar_D_Delta_Mo_Mo = 0; V_Dstar_Dstar_Sigma_Mo_Mo = 0; V_Dstar_Dstar_Pi_Mo_Mo = -0.057941160179526; V_Dstar_Dstar_Delta_Mo_Mo = -0.175702787951435; V_Dstar_Dstarstar_Sigma_Mo_Mo = 0; V_Dstar_Dstarstar_Pi_Mo_Mo = 0; V_Dstar_Dstarstar_Delta_Mo_Mo = 0; V_Dstarstar_S_Sigma_Mo_Mo = 0.445320271246401; V_Dstarstar_P_Sigma_Mo_Mo = 0; V_Dstarstar_P_Pi_Mo_Mo = 0; V_Dstarstar_Pstar_Sigma_Mo_Mo = 1.595645282284080; V_Dstarstar_Pstar_Pi_Mo_Mo = -1.372666417460030; V_Dstarstar_D_Sigma_Mo_Mo = -0.830909096518190; V_Dstarstar_D_Pi_Mo_Mo = 0; V_Dstarstar_D_Delta_Mo_Mo = 0; V_Dstarstar_Dstar_Sigma_Mo_Mo = 0; V_Dstarstar_Dstar_Pi_Mo_Mo = 0; V_Dstarstar_Dstar_Delta_Mo_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.594287356315621; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.313545560350969; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; V_S_S_Sigma_S1_S1 = -0.031322171704063; V_S_P_Sigma_S1_S1 = 0; V_S_Pstar_Sigma_S1_S1 = 0.034396823271942; V_S_D_Sigma_S1_S1 = 0; V_S_Dstar_Sigma_S1_S1 = 0; V_S_Dstarstar_Sigma_S1_S1 = 0; V_P_S_Sigma_S1_S1 = 0; V_P_P_Sigma_S1_S1 = -0.951802019362664; V_P_P_Pi_S1_S1 = -0.341652897219402; V_P_Pstar_Sigma_S1_S1 = 0; V_P_Pstar_Pi_S1_S1 = 0; V_P_D_Sigma_S1_S1 = 0; V_P_D_Pi_S1_S1 = 0; V_P_Dstar_Sigma_S1_S1 = 0; V_P_Dstar_Pi_S1_S1 = 0; V_P_Dstarstar_Sigma_S1_S1 = 0; V_P_Dstarstar_Pi_S1_S1 = 0; V_Pstar_S_Sigma_S1_S1 = -0.034396823271942; V_Pstar_P_Sigma_S1_S1 = 0; V_Pstar_P_Pi_S1_S1 = 0; V_Pstar_Pstar_Sigma_S1_S1 = 0.597537390625390; V_Pstar_Pstar_Pi_S1_S1 = -0.017261023580759; V_Pstar_D_Sigma_S1_S1 = 0; V_Pstar_D_Pi_S1_S1 = 0; V_Pstar_Dstar_Sigma_S1_S1 = 0; V_Pstar_Dstar_Pi_S1_S1 = 0; V_Pstar_Dstarstar_Sigma_S1_S1 = 0; V_Pstar_Dstarstar_Pi_S1_S1 = 0; V_D_S_Sigma_S1_S1 = 0; V_D_P_Sigma_S1_S1 = 0; V_D_P_Pi_S1_S1 = 0; V_D_Pstar_Sigma_S1_S1 = 0; V_D_Pstar_Pi_S1_S1 = 0; V_D_D_Sigma_S1_S1 = 0; V_D_D_Pi_S1_S1 = 0; V_D_D_Delta_S1_S1 = 0; V_D_Dstar_Sigma_S1_S1 = 0; V_D_Dstar_Pi_S1_S1 = 0; V_D_Dstar_Delta_S1_S1 = 0; V_D_Dstarstar_Sigma_S1_S1 = 0; V_D_Dstarstar_Pi_S1_S1 = 0; V_D_Dstarstar_Delta_S1_S1 = 0; V_Dstar_S_Sigma_S1_S1 = 0; V_Dstar_P_Sigma_S1_S1 = 0; V_Dstar_P_Pi_S1_S1 = 0; V_Dstar_Pstar_Sigma_S1_S1 = 0; V_Dstar_Pstar_Pi_S1_S1 = 0; V_Dstar_D_Sigma_S1_S1 = 0; V_Dstar_D_Pi_S1_S1 = 0; V_Dstar_D_Delta_S1_S1 = 0; V_Dstar_Dstar_Sigma_S1_S1 = 0; V_Dstar_Dstar_Pi_S1_S1 = 0; V_Dstar_Dstar_Delta_S1_S1 = 0; V_Dstar_Dstarstar_Sigma_S1_S1 = 0; V_Dstar_Dstarstar_Pi_S1_S1 = 0; V_Dstar_Dstarstar_Delta_S1_S1 = 0; V_Dstarstar_S_Sigma_S1_S1 = 0; V_Dstarstar_P_Sigma_S1_S1 = 0; V_Dstarstar_P_Pi_S1_S1 = 0; V_Dstarstar_Pstar_Sigma_S1_S1 = 0; V_Dstarstar_Pstar_Pi_S1_S1 = 0; V_Dstarstar_D_Sigma_S1_S1 = 0; V_Dstarstar_D_Pi_S1_S1 = 0; V_Dstarstar_D_Delta_S1_S1 = 0; V_Dstarstar_Dstar_Sigma_S1_S1 = 0; V_Dstarstar_Dstar_Pi_S1_S1 = 0; V_Dstarstar_Dstar_Delta_S1_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S1 = 0; V_Dstarstar_Dstarstar_Pi_S1_S1 = 0; V_Dstarstar_Dstarstar_Delta_S1_S1 = 0; V_S_S_Sigma_S2_S2 = -0.031322171704063; V_S_P_Sigma_S2_S2 = 0; V_S_Pstar_Sigma_S2_S2 = 0.034396823271942; V_S_D_Sigma_S2_S2 = 0; V_S_Dstar_Sigma_S2_S2 = 0; V_S_Dstarstar_Sigma_S2_S2 = 0; V_P_S_Sigma_S2_S2 = 0; V_P_P_Sigma_S2_S2 = -0.951802019362664; V_P_P_Pi_S2_S2 = -0.341652897219402; V_P_Pstar_Sigma_S2_S2 = 0; V_P_Pstar_Pi_S2_S2 = 0; V_P_D_Sigma_S2_S2 = 0; V_P_D_Pi_S2_S2 = 0; V_P_Dstar_Sigma_S2_S2 = 0; V_P_Dstar_Pi_S2_S2 = 0; V_P_Dstarstar_Sigma_S2_S2 = 0; V_P_Dstarstar_Pi_S2_S2 = 0; V_Pstar_S_Sigma_S2_S2 = -0.034396823271942; V_Pstar_P_Sigma_S2_S2 = 0; V_Pstar_P_Pi_S2_S2 = 0; V_Pstar_Pstar_Sigma_S2_S2 = 0.597537390625390; V_Pstar_Pstar_Pi_S2_S2 = -0.017261023580759; V_Pstar_D_Sigma_S2_S2 = 0; V_Pstar_D_Pi_S2_S2 = 0; V_Pstar_Dstar_Sigma_S2_S2 = 0; V_Pstar_Dstar_Pi_S2_S2 = 0; V_Pstar_Dstarstar_Sigma_S2_S2 = 0; V_Pstar_Dstarstar_Pi_S2_S2 = 0; V_D_S_Sigma_S2_S2 = 0; V_D_P_Sigma_S2_S2 = 0; V_D_P_Pi_S2_S2 = 0; V_D_Pstar_Sigma_S2_S2 = 0; V_D_Pstar_Pi_S2_S2 = 0; V_D_D_Sigma_S2_S2 = 0; V_D_D_Pi_S2_S2 = 0; V_D_D_Delta_S2_S2 = 0; V_D_Dstar_Sigma_S2_S2 = 0; V_D_Dstar_Pi_S2_S2 = 0; V_D_Dstar_Delta_S2_S2 = 0; V_D_Dstarstar_Sigma_S2_S2 = 0; V_D_Dstarstar_Pi_S2_S2 = 0; V_D_Dstarstar_Delta_S2_S2 = 0; V_Dstar_S_Sigma_S2_S2 = 0; V_Dstar_P_Sigma_S2_S2 = 0; V_Dstar_P_Pi_S2_S2 = 0; V_Dstar_Pstar_Sigma_S2_S2 = 0; V_Dstar_Pstar_Pi_S2_S2 = 0; V_Dstar_D_Sigma_S2_S2 = 0; V_Dstar_D_Pi_S2_S2 = 0; V_Dstar_D_Delta_S2_S2 = 0; V_Dstar_Dstar_Sigma_S2_S2 = 0; V_Dstar_Dstar_Pi_S2_S2 = 0; V_Dstar_Dstar_Delta_S2_S2 = 0; V_Dstar_Dstarstar_Sigma_S2_S2 = 0; V_Dstar_Dstarstar_Pi_S2_S2 = 0; V_Dstar_Dstarstar_Delta_S2_S2 = 0; V_Dstarstar_S_Sigma_S2_S2 = 0; V_Dstarstar_P_Sigma_S2_S2 = 0; V_Dstarstar_P_Pi_S2_S2 = 0; V_Dstarstar_Pstar_Sigma_S2_S2 = 0; V_Dstarstar_Pstar_Pi_S2_S2 = 0; V_Dstarstar_D_Sigma_S2_S2 = 0; V_Dstarstar_D_Pi_S2_S2 = 0; V_Dstarstar_D_Delta_S2_S2 = 0; V_Dstarstar_Dstar_Sigma_S2_S2 = 0; V_Dstarstar_Dstar_Pi_S2_S2 = 0; V_Dstarstar_Dstar_Delta_S2_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S2 = 0; V_Dstarstar_Dstarstar_Pi_S2_S2 = 0; V_Dstarstar_Dstarstar_Delta_S2_S2 = 0; V_S_S_Sigma_S3_S3 = -0.031322171704063; V_S_P_Sigma_S3_S3 = 0; V_S_Pstar_Sigma_S3_S3 = 0.034396823271942; V_S_D_Sigma_S3_S3 = 0; V_S_Dstar_Sigma_S3_S3 = 0; V_S_Dstarstar_Sigma_S3_S3 = 0; V_P_S_Sigma_S3_S3 = 0; V_P_P_Sigma_S3_S3 = -0.951802019362664; V_P_P_Pi_S3_S3 = -0.341652897219402; V_P_Pstar_Sigma_S3_S3 = 0; V_P_Pstar_Pi_S3_S3 = 0; V_P_D_Sigma_S3_S3 = 0; V_P_D_Pi_S3_S3 = 0; V_P_Dstar_Sigma_S3_S3 = 0; V_P_Dstar_Pi_S3_S3 = 0; V_P_Dstarstar_Sigma_S3_S3 = 0; V_P_Dstarstar_Pi_S3_S3 = 0; V_Pstar_S_Sigma_S3_S3 = -0.034396823271942; V_Pstar_P_Sigma_S3_S3 = 0; V_Pstar_P_Pi_S3_S3 = 0; V_Pstar_Pstar_Sigma_S3_S3 = 0.597537390625390; V_Pstar_Pstar_Pi_S3_S3 = -0.017261023580759; V_Pstar_D_Sigma_S3_S3 = 0; V_Pstar_D_Pi_S3_S3 = 0; V_Pstar_Dstar_Sigma_S3_S3 = 0; V_Pstar_Dstar_Pi_S3_S3 = 0; V_Pstar_Dstarstar_Sigma_S3_S3 = 0; V_Pstar_Dstarstar_Pi_S3_S3 = 0; V_D_S_Sigma_S3_S3 = 0; V_D_P_Sigma_S3_S3 = 0; V_D_P_Pi_S3_S3 = 0; V_D_Pstar_Sigma_S3_S3 = 0; V_D_Pstar_Pi_S3_S3 = 0; V_D_D_Sigma_S3_S3 = 0; V_D_D_Pi_S3_S3 = 0; V_D_D_Delta_S3_S3 = 0; V_D_Dstar_Sigma_S3_S3 = 0; V_D_Dstar_Pi_S3_S3 = 0; V_D_Dstar_Delta_S3_S3 = 0; V_D_Dstarstar_Sigma_S3_S3 = 0; V_D_Dstarstar_Pi_S3_S3 = 0; V_D_Dstarstar_Delta_S3_S3 = 0; V_Dstar_S_Sigma_S3_S3 = 0; V_Dstar_P_Sigma_S3_S3 = 0; V_Dstar_P_Pi_S3_S3 = 0; V_Dstar_Pstar_Sigma_S3_S3 = 0; V_Dstar_Pstar_Pi_S3_S3 = 0; V_Dstar_D_Sigma_S3_S3 = 0; V_Dstar_D_Pi_S3_S3 = 0; V_Dstar_D_Delta_S3_S3 = 0; V_Dstar_Dstar_Sigma_S3_S3 = 0; V_Dstar_Dstar_Pi_S3_S3 = 0; V_Dstar_Dstar_Delta_S3_S3 = 0; V_Dstar_Dstarstar_Sigma_S3_S3 = 0; V_Dstar_Dstarstar_Pi_S3_S3 = 0; V_Dstar_Dstarstar_Delta_S3_S3 = 0; V_Dstarstar_S_Sigma_S3_S3 = 0; V_Dstarstar_P_Sigma_S3_S3 = 0; V_Dstarstar_P_Pi_S3_S3 = 0; V_Dstarstar_Pstar_Sigma_S3_S3 = 0; V_Dstarstar_Pstar_Pi_S3_S3 = 0; V_Dstarstar_D_Sigma_S3_S3 = 0; V_Dstarstar_D_Pi_S3_S3 = 0; V_Dstarstar_D_Delta_S3_S3 = 0; V_Dstarstar_Dstar_Sigma_S3_S3 = 0; V_Dstarstar_Dstar_Pi_S3_S3 = 0; V_Dstarstar_Dstar_Delta_S3_S3 = 0; V_Dstarstar_Dstarstar_Sigma_S3_S3 = 0; V_Dstarstar_Dstarstar_Pi_S3_S3 = 0; V_Dstarstar_Dstarstar_Delta_S3_S3 = 0; V_S_S_Sigma_S4_S4 = -0.031322171704063; V_S_P_Sigma_S4_S4 = 0; V_S_Pstar_Sigma_S4_S4 = 0.034396823271942; V_S_D_Sigma_S4_S4 = 0; V_S_Dstar_Sigma_S4_S4 = 0; V_S_Dstarstar_Sigma_S4_S4 = 0; V_P_S_Sigma_S4_S4 = 0; V_P_P_Sigma_S4_S4 = -0.951802019362664; V_P_P_Pi_S4_S4 = -0.341652897219402; V_P_Pstar_Sigma_S4_S4 = 0; V_P_Pstar_Pi_S4_S4 = 0; V_P_D_Sigma_S4_S4 = 0; V_P_D_Pi_S4_S4 = 0; V_P_Dstar_Sigma_S4_S4 = 0; V_P_Dstar_Pi_S4_S4 = 0; V_P_Dstarstar_Sigma_S4_S4 = 0; V_P_Dstarstar_Pi_S4_S4 = 0; V_Pstar_S_Sigma_S4_S4 = -0.034396823271942; V_Pstar_P_Sigma_S4_S4 = 0; V_Pstar_P_Pi_S4_S4 = 0; V_Pstar_Pstar_Sigma_S4_S4 = 0.597537390625390; V_Pstar_Pstar_Pi_S4_S4 = -0.017261023580759; V_Pstar_D_Sigma_S4_S4 = 0; V_Pstar_D_Pi_S4_S4 = 0; V_Pstar_Dstar_Sigma_S4_S4 = 0; V_Pstar_Dstar_Pi_S4_S4 = 0; V_Pstar_Dstarstar_Sigma_S4_S4 = 0; V_Pstar_Dstarstar_Pi_S4_S4 = 0; V_D_S_Sigma_S4_S4 = 0; V_D_P_Sigma_S4_S4 = 0; V_D_P_Pi_S4_S4 = 0; V_D_Pstar_Sigma_S4_S4 = 0; V_D_Pstar_Pi_S4_S4 = 0; V_D_D_Sigma_S4_S4 = 0; V_D_D_Pi_S4_S4 = 0; V_D_D_Delta_S4_S4 = 0; V_D_Dstar_Sigma_S4_S4 = 0; V_D_Dstar_Pi_S4_S4 = 0; V_D_Dstar_Delta_S4_S4 = 0; V_D_Dstarstar_Sigma_S4_S4 = 0; V_D_Dstarstar_Pi_S4_S4 = 0; V_D_Dstarstar_Delta_S4_S4 = 0; V_Dstar_S_Sigma_S4_S4 = 0; V_Dstar_P_Sigma_S4_S4 = 0; V_Dstar_P_Pi_S4_S4 = 0; V_Dstar_Pstar_Sigma_S4_S4 = 0; V_Dstar_Pstar_Pi_S4_S4 = 0; V_Dstar_D_Sigma_S4_S4 = 0; V_Dstar_D_Pi_S4_S4 = 0; V_Dstar_D_Delta_S4_S4 = 0; V_Dstar_Dstar_Sigma_S4_S4 = 0; V_Dstar_Dstar_Pi_S4_S4 = 0; V_Dstar_Dstar_Delta_S4_S4 = 0; V_Dstar_Dstarstar_Sigma_S4_S4 = 0; V_Dstar_Dstarstar_Pi_S4_S4 = 0; V_Dstar_Dstarstar_Delta_S4_S4 = 0; V_Dstarstar_S_Sigma_S4_S4 = 0; V_Dstarstar_P_Sigma_S4_S4 = 0; V_Dstarstar_P_Pi_S4_S4 = 0; V_Dstarstar_Pstar_Sigma_S4_S4 = 0; V_Dstarstar_Pstar_Pi_S4_S4 = 0; V_Dstarstar_D_Sigma_S4_S4 = 0; V_Dstarstar_D_Pi_S4_S4 = 0; V_Dstarstar_D_Delta_S4_S4 = 0; V_Dstarstar_Dstar_Sigma_S4_S4 = 0; V_Dstarstar_Dstar_Pi_S4_S4 = 0; V_Dstarstar_Dstar_Delta_S4_S4 = 0; V_Dstarstar_Dstarstar_Sigma_S4_S4 = 0; V_Dstarstar_Dstarstar_Pi_S4_S4 = 0; V_Dstarstar_Dstarstar_Delta_S4_S4 = 0; V_S_S_Sigma_S1_S2 = -4.506232539668500e-006; V_S_P_Sigma_S1_S2 = 0; V_S_Pstar_Sigma_S1_S2 = 0; V_S_D_Sigma_S1_S2 = 0; V_S_Dstar_Sigma_S1_S2 = 0; V_S_Dstarstar_Sigma_S1_S2 = 0; V_P_S_Sigma_S1_S2 = 0; V_P_P_Sigma_S1_S2 = 1.013554986139970e-005; V_P_P_Pi_S1_S2 = 0; V_P_Pstar_Sigma_S1_S2 = 0; V_P_Pstar_Pi_S1_S2 = 0; V_P_D_Sigma_S1_S2 = 0; V_P_D_Pi_S1_S2 = 0; V_P_Dstar_Sigma_S1_S2 = 0; V_P_Dstar_Pi_S1_S2 = 0; V_P_Dstarstar_Sigma_S1_S2 = 0; V_P_Dstarstar_Pi_S1_S2 = 0; V_Pstar_S_Sigma_S1_S2 = 0; V_Pstar_P_Sigma_S1_S2 = 0; V_Pstar_P_Pi_S1_S2 = 0; V_Pstar_Pstar_Sigma_S1_S2 = 0; V_Pstar_Pstar_Pi_S1_S2 = 9.197247412727350e-006; V_Pstar_D_Sigma_S1_S2 = 0; V_Pstar_D_Pi_S1_S2 = 0; V_Pstar_Dstar_Sigma_S1_S2 = 0; V_Pstar_Dstar_Pi_S1_S2 = 0; V_Pstar_Dstarstar_Sigma_S1_S2 = 0; V_Pstar_Dstarstar_Pi_S1_S2 = 0; V_D_S_Sigma_S1_S2 = 0; V_D_P_Sigma_S1_S2 = 0; V_D_P_Pi_S1_S2 = 0; V_D_Pstar_Sigma_S1_S2 = 0; V_D_Pstar_Pi_S1_S2 = 0; V_D_D_Sigma_S1_S2 = 0; V_D_D_Pi_S1_S2 = 0; V_D_D_Delta_S1_S2 = 0; V_D_Dstar_Sigma_S1_S2 = 0; V_D_Dstar_Pi_S1_S2 = 0; V_D_Dstar_Delta_S1_S2 = 0; V_D_Dstarstar_Sigma_S1_S2 = 0; V_D_Dstarstar_Pi_S1_S2 = 0; V_D_Dstarstar_Delta_S1_S2 = 0; V_Dstar_S_Sigma_S1_S2 = 0; V_Dstar_P_Sigma_S1_S2 = 0; V_Dstar_P_Pi_S1_S2 = 0; V_Dstar_Pstar_Sigma_S1_S2 = 0; V_Dstar_Pstar_Pi_S1_S2 = 0; V_Dstar_D_Sigma_S1_S2 = 0; V_Dstar_D_Pi_S1_S2 = 0; V_Dstar_D_Delta_S1_S2 = 0; V_Dstar_Dstar_Sigma_S1_S2 = 0; V_Dstar_Dstar_Pi_S1_S2 = 0; V_Dstar_Dstar_Delta_S1_S2 = 0; V_Dstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstar_Dstarstar_Pi_S1_S2 = 0; V_Dstar_Dstarstar_Delta_S1_S2 = 0; V_Dstarstar_S_Sigma_S1_S2 = 0; V_Dstarstar_P_Sigma_S1_S2 = 0; V_Dstarstar_P_Pi_S1_S2 = 0; V_Dstarstar_Pstar_Sigma_S1_S2 = 0; V_Dstarstar_Pstar_Pi_S1_S2 = 0; V_Dstarstar_D_Sigma_S1_S2 = 0; V_Dstarstar_D_Pi_S1_S2 = 0; V_Dstarstar_D_Delta_S1_S2 = 0; V_Dstarstar_Dstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstar_Pi_S1_S2 = 0; V_Dstarstar_Dstar_Delta_S1_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S2 = 0; V_Dstarstar_Dstarstar_Pi_S1_S2 = 0; V_Dstarstar_Dstarstar_Delta_S1_S2 = 0; V_S_S_Sigma_S2_S1 = -4.506232539668500e-006; V_S_P_Sigma_S2_S1 = 0; V_S_Pstar_Sigma_S2_S1 = 0; V_S_D_Sigma_S2_S1 = 0; V_S_Dstar_Sigma_S2_S1 = 0; V_S_Dstarstar_Sigma_S2_S1 = 0; V_P_S_Sigma_S2_S1 = 0; V_P_P_Sigma_S2_S1 = 1.013554986139970e-005; V_P_P_Pi_S2_S1 = 0; V_P_Pstar_Sigma_S2_S1 = 0; V_P_Pstar_Pi_S2_S1 = 0; V_P_D_Sigma_S2_S1 = 0; V_P_D_Pi_S2_S1 = 0; V_P_Dstar_Sigma_S2_S1 = 0; V_P_Dstar_Pi_S2_S1 = 0; V_P_Dstarstar_Sigma_S2_S1 = 0; V_P_Dstarstar_Pi_S2_S1 = 0; V_Pstar_S_Sigma_S2_S1 = 0; V_Pstar_P_Sigma_S2_S1 = 0; V_Pstar_P_Pi_S2_S1 = 0; V_Pstar_Pstar_Sigma_S2_S1 = 0; V_Pstar_Pstar_Pi_S2_S1 = 9.197247412727350e-006; V_Pstar_D_Sigma_S2_S1 = 0; V_Pstar_D_Pi_S2_S1 = 0; V_Pstar_Dstar_Sigma_S2_S1 = 0; V_Pstar_Dstar_Pi_S2_S1 = 0; V_Pstar_Dstarstar_Sigma_S2_S1 = 0; V_Pstar_Dstarstar_Pi_S2_S1 = 0; V_D_S_Sigma_S2_S1 = 0; V_D_P_Sigma_S2_S1 = 0; V_D_P_Pi_S2_S1 = 0; V_D_Pstar_Sigma_S2_S1 = 0; V_D_Pstar_Pi_S2_S1 = 0; V_D_D_Sigma_S2_S1 = 0; V_D_D_Pi_S2_S1 = 0; V_D_D_Delta_S2_S1 = 0; V_D_Dstar_Sigma_S2_S1 = 0; V_D_Dstar_Pi_S2_S1 = 0; V_D_Dstar_Delta_S2_S1 = 0; V_D_Dstarstar_Sigma_S2_S1 = 0; V_D_Dstarstar_Pi_S2_S1 = 0; V_D_Dstarstar_Delta_S2_S1 = 0; V_Dstar_S_Sigma_S2_S1 = 0; V_Dstar_P_Sigma_S2_S1 = 0; V_Dstar_P_Pi_S2_S1 = 0; V_Dstar_Pstar_Sigma_S2_S1 = 0; V_Dstar_Pstar_Pi_S2_S1 = 0; V_Dstar_D_Sigma_S2_S1 = 0; V_Dstar_D_Pi_S2_S1 = 0; V_Dstar_D_Delta_S2_S1 = 0; V_Dstar_Dstar_Sigma_S2_S1 = 0; V_Dstar_Dstar_Pi_S2_S1 = 0; V_Dstar_Dstar_Delta_S2_S1 = 0; V_Dstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstar_Dstarstar_Pi_S2_S1 = 0; V_Dstar_Dstarstar_Delta_S2_S1 = 0; V_Dstarstar_S_Sigma_S2_S1 = 0; V_Dstarstar_P_Sigma_S2_S1 = 0; V_Dstarstar_P_Pi_S2_S1 = 0; V_Dstarstar_Pstar_Sigma_S2_S1 = 0; V_Dstarstar_Pstar_Pi_S2_S1 = 0; V_Dstarstar_D_Sigma_S2_S1 = 0; V_Dstarstar_D_Pi_S2_S1 = 0; V_Dstarstar_D_Delta_S2_S1 = 0; V_Dstarstar_Dstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstar_Pi_S2_S1 = 0; V_Dstarstar_Dstar_Delta_S2_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S1 = 0; V_Dstarstar_Dstarstar_Pi_S2_S1 = 0; V_Dstarstar_Dstarstar_Delta_S2_S1 = 0; V_S_S_Sigma_S3_S4 = -4.506232539668500e-006; V_S_P_Sigma_S3_S4 = 0; V_S_Pstar_Sigma_S3_S4 = 0; V_S_D_Sigma_S3_S4 = 0; V_S_Dstar_Sigma_S3_S4 = 0; V_S_Dstarstar_Sigma_S3_S4 = 0; V_P_S_Sigma_S3_S4 = 0; V_P_P_Sigma_S3_S4 = 1.013554986139970e-005; V_P_P_Pi_S3_S4 = 0; V_P_Pstar_Sigma_S3_S4 = 0; V_P_Pstar_Pi_S3_S4 = 0; V_P_D_Sigma_S3_S4 = 0; V_P_D_Pi_S3_S4 = 0; V_P_Dstar_Sigma_S3_S4 = 0; V_P_Dstar_Pi_S3_S4 = 0; V_P_Dstarstar_Sigma_S3_S4 = 0; V_P_Dstarstar_Pi_S3_S4 = 0; V_Pstar_S_Sigma_S3_S4 = 0; V_Pstar_P_Sigma_S3_S4 = 0; V_Pstar_P_Pi_S3_S4 = 0; V_Pstar_Pstar_Sigma_S3_S4 = 0; V_Pstar_Pstar_Pi_S3_S4 = 9.197247412727350e-006; V_Pstar_D_Sigma_S3_S4 = 0; V_Pstar_D_Pi_S3_S4 = 0; V_Pstar_Dstar_Sigma_S3_S4 = 0; V_Pstar_Dstar_Pi_S3_S4 = 0; V_Pstar_Dstarstar_Sigma_S3_S4 = 0; V_Pstar_Dstarstar_Pi_S3_S4 = 0; V_D_S_Sigma_S3_S4 = 0; V_D_P_Sigma_S3_S4 = 0; V_D_P_Pi_S3_S4 = 0; V_D_Pstar_Sigma_S3_S4 = 0; V_D_Pstar_Pi_S3_S4 = 0; V_D_D_Sigma_S3_S4 = 0; V_D_D_Pi_S3_S4 = 0; V_D_D_Delta_S3_S4 = 0; V_D_Dstar_Sigma_S3_S4 = 0; V_D_Dstar_Pi_S3_S4 = 0; V_D_Dstar_Delta_S3_S4 = 0; V_D_Dstarstar_Sigma_S3_S4 = 0; V_D_Dstarstar_Pi_S3_S4 = 0; V_D_Dstarstar_Delta_S3_S4 = 0; V_Dstar_S_Sigma_S3_S4 = 0; V_Dstar_P_Sigma_S3_S4 = 0; V_Dstar_P_Pi_S3_S4 = 0; V_Dstar_Pstar_Sigma_S3_S4 = 0; V_Dstar_Pstar_Pi_S3_S4 = 0; V_Dstar_D_Sigma_S3_S4 = 0; V_Dstar_D_Pi_S3_S4 = 0; V_Dstar_D_Delta_S3_S4 = 0; V_Dstar_Dstar_Sigma_S3_S4 = 0; V_Dstar_Dstar_Pi_S3_S4 = 0; V_Dstar_Dstar_Delta_S3_S4 = 0; V_Dstar_Dstarstar_Sigma_S3_S4 = 0; V_Dstar_Dstarstar_Pi_S3_S4 = 0; V_Dstar_Dstarstar_Delta_S3_S4 = 0; V_Dstarstar_S_Sigma_S3_S4 = 0; V_Dstarstar_P_Sigma_S3_S4 = 0; V_Dstarstar_P_Pi_S3_S4 = 0; V_Dstarstar_Pstar_Sigma_S3_S4 = 0; V_Dstarstar_Pstar_Pi_S3_S4 = 0; V_Dstarstar_D_Sigma_S3_S4 = 0; V_Dstarstar_D_Pi_S3_S4 = 0; V_Dstarstar_D_Delta_S3_S4 = 0; V_Dstarstar_Dstar_Sigma_S3_S4 = 0; V_Dstarstar_Dstar_Pi_S3_S4 = 0; V_Dstarstar_Dstar_Delta_S3_S4 = 0; V_Dstarstar_Dstarstar_Sigma_S3_S4 = 0; V_Dstarstar_Dstarstar_Pi_S3_S4 = 0; V_Dstarstar_Dstarstar_Delta_S3_S4 = 0; V_S_S_Sigma_S4_S3 = -4.506232539668500e-006; V_S_P_Sigma_S4_S3 = 0; V_S_Pstar_Sigma_S4_S3 = 0; V_S_D_Sigma_S4_S3 = 0; V_S_Dstar_Sigma_S4_S3 = 0; V_S_Dstarstar_Sigma_S4_S3 = 0; V_P_S_Sigma_S4_S3 = 0; V_P_P_Sigma_S4_S3 = 1.013554986139970e-005; V_P_P_Pi_S4_S3 = 0; V_P_Pstar_Sigma_S4_S3 = 0; V_P_Pstar_Pi_S4_S3 = 0; V_P_D_Sigma_S4_S3 = 0; V_P_D_Pi_S4_S3 = 0; V_P_Dstar_Sigma_S4_S3 = 0; V_P_Dstar_Pi_S4_S3 = 0; V_P_Dstarstar_Sigma_S4_S3 = 0; V_P_Dstarstar_Pi_S4_S3 = 0; V_Pstar_S_Sigma_S4_S3 = 0; V_Pstar_P_Sigma_S4_S3 = 0; V_Pstar_P_Pi_S4_S3 = 0; V_Pstar_Pstar_Sigma_S4_S3 = 0; V_Pstar_Pstar_Pi_S4_S3 = 9.197247412727350e-006; V_Pstar_D_Sigma_S4_S3 = 0; V_Pstar_D_Pi_S4_S3 = 0; V_Pstar_Dstar_Sigma_S4_S3 = 0; V_Pstar_Dstar_Pi_S4_S3 = 0; V_Pstar_Dstarstar_Sigma_S4_S3 = 0; V_Pstar_Dstarstar_Pi_S4_S3 = 0; V_D_S_Sigma_S4_S3 = 0; V_D_P_Sigma_S4_S3 = 0; V_D_P_Pi_S4_S3 = 0; V_D_Pstar_Sigma_S4_S3 = 0; V_D_Pstar_Pi_S4_S3 = 0; V_D_D_Sigma_S4_S3 = 0; V_D_D_Pi_S4_S3 = 0; V_D_D_Delta_S4_S3 = 0; V_D_Dstar_Sigma_S4_S3 = 0; V_D_Dstar_Pi_S4_S3 = 0; V_D_Dstar_Delta_S4_S3 = 0; V_D_Dstarstar_Sigma_S4_S3 = 0; V_D_Dstarstar_Pi_S4_S3 = 0; V_D_Dstarstar_Delta_S4_S3 = 0; V_Dstar_S_Sigma_S4_S3 = 0; V_Dstar_P_Sigma_S4_S3 = 0; V_Dstar_P_Pi_S4_S3 = 0; V_Dstar_Pstar_Sigma_S4_S3 = 0; V_Dstar_Pstar_Pi_S4_S3 = 0; V_Dstar_D_Sigma_S4_S3 = 0; V_Dstar_D_Pi_S4_S3 = 0; V_Dstar_D_Delta_S4_S3 = 0; V_Dstar_Dstar_Sigma_S4_S3 = 0; V_Dstar_Dstar_Pi_S4_S3 = 0; V_Dstar_Dstar_Delta_S4_S3 = 0; V_Dstar_Dstarstar_Sigma_S4_S3 = 0; V_Dstar_Dstarstar_Pi_S4_S3 = 0; V_Dstar_Dstarstar_Delta_S4_S3 = 0; V_Dstarstar_S_Sigma_S4_S3 = 0; V_Dstarstar_P_Sigma_S4_S3 = 0; V_Dstarstar_P_Pi_S4_S3 = 0; V_Dstarstar_Pstar_Sigma_S4_S3 = 0; V_Dstarstar_Pstar_Pi_S4_S3 = 0; V_Dstarstar_D_Sigma_S4_S3 = 0; V_Dstarstar_D_Pi_S4_S3 = 0; V_Dstarstar_D_Delta_S4_S3 = 0; V_Dstarstar_Dstar_Sigma_S4_S3 = 0; V_Dstarstar_Dstar_Pi_S4_S3 = 0; V_Dstarstar_Dstar_Delta_S4_S3 = 0; V_Dstarstar_Dstarstar_Sigma_S4_S3 = 0; V_Dstarstar_Dstarstar_Pi_S4_S3 = 0; V_Dstarstar_Dstarstar_Delta_S4_S3 = 0; V_S_S_Sigma_S2_S3 = -0.756730029111453; V_S_P_Sigma_S2_S3 = 0.012360341528186; V_S_Pstar_Sigma_S2_S3 = -8.602578222178521e-005; V_S_D_Sigma_S2_S3 = 0; V_S_Dstar_Sigma_S2_S3 = 0; V_S_Dstarstar_Sigma_S2_S3 = 0; V_P_S_Sigma_S2_S3 = -0.012360341528186; V_P_P_Sigma_S2_S3 = 0.337677097645495; V_P_P_Pi_S2_S3 = 0; V_P_Pstar_Sigma_S2_S3 = 0.001424429141056; V_P_Pstar_Pi_S2_S3 = 0; V_P_D_Sigma_S2_S3 = 0; V_P_D_Pi_S2_S3 = 0; V_P_Dstar_Sigma_S2_S3 = 0; V_P_Dstar_Pi_S2_S3 = 0; V_P_Dstarstar_Sigma_S2_S3 = 0; V_P_Dstarstar_Pi_S2_S3 = 0; V_Pstar_S_Sigma_S2_S3 = 8.602578222178521e-005; V_Pstar_P_Sigma_S2_S3 = 0.001424429141056; V_Pstar_P_Pi_S2_S3 = 0; V_Pstar_Pstar_Sigma_S2_S3 = 0.075078487851269; V_Pstar_Pstar_Pi_S2_S3 = -0.122474591162045; V_Pstar_D_Sigma_S2_S3 = 0; V_Pstar_D_Pi_S2_S3 = 0; V_Pstar_Dstar_Sigma_S2_S3 = 0; V_Pstar_Dstar_Pi_S2_S3 = 0; V_Pstar_Dstarstar_Sigma_S2_S3 = 0; V_Pstar_Dstarstar_Pi_S2_S3 = 0; V_D_S_Sigma_S2_S3 = 0; V_D_P_Sigma_S2_S3 = 0; V_D_P_Pi_S2_S3 = 0; V_D_Pstar_Sigma_S2_S3 = 0; V_D_Pstar_Pi_S2_S3 = 0; V_D_D_Sigma_S2_S3 = 0; V_D_D_Pi_S2_S3 = 0; V_D_D_Delta_S2_S3 = 0; V_D_Dstar_Sigma_S2_S3 = 0; V_D_Dstar_Pi_S2_S3 = 0; V_D_Dstar_Delta_S2_S3 = 0; V_D_Dstarstar_Sigma_S2_S3 = 0; V_D_Dstarstar_Pi_S2_S3 = 0; V_D_Dstarstar_Delta_S2_S3 = 0; V_Dstar_S_Sigma_S2_S3 = 0; V_Dstar_P_Sigma_S2_S3 = 0; V_Dstar_P_Pi_S2_S3 = 0; V_Dstar_Pstar_Sigma_S2_S3 = 0; V_Dstar_Pstar_Pi_S2_S3 = 0; V_Dstar_D_Sigma_S2_S3 = 0; V_Dstar_D_Pi_S2_S3 = 0; V_Dstar_D_Delta_S2_S3 = 0; V_Dstar_Dstar_Sigma_S2_S3 = 0; V_Dstar_Dstar_Pi_S2_S3 = 0; V_Dstar_Dstar_Delta_S2_S3 = 0; V_Dstar_Dstarstar_Sigma_S2_S3 = 0; V_Dstar_Dstarstar_Pi_S2_S3 = 0; V_Dstar_Dstarstar_Delta_S2_S3 = 0; V_Dstarstar_S_Sigma_S2_S3 = 0; V_Dstarstar_P_Sigma_S2_S3 = 0; V_Dstarstar_P_Pi_S2_S3 = 0; V_Dstarstar_Pstar_Sigma_S2_S3 = 0; V_Dstarstar_Pstar_Pi_S2_S3 = 0; V_Dstarstar_D_Sigma_S2_S3 = 0; V_Dstarstar_D_Pi_S2_S3 = 0; V_Dstarstar_D_Delta_S2_S3 = 0; V_Dstarstar_Dstar_Sigma_S2_S3 = 0; V_Dstarstar_Dstar_Pi_S2_S3 = 0; V_Dstarstar_Dstar_Delta_S2_S3 = 0; V_Dstarstar_Dstarstar_Sigma_S2_S3 = 0; V_Dstarstar_Dstarstar_Pi_S2_S3 = 0; V_Dstarstar_Dstarstar_Delta_S2_S3 = 0; V_S_S_Sigma_S3_S2 = -0.756730029111453; V_S_P_Sigma_S3_S2 = 0.012360341528186; V_S_Pstar_Sigma_S3_S2 = -8.602578222178521e-005; V_S_D_Sigma_S3_S2 = 0; V_S_Dstar_Sigma_S3_S2 = 0; V_S_Dstarstar_Sigma_S3_S2 = 0; V_P_S_Sigma_S3_S2 = 0.012360341528186; V_P_P_Sigma_S3_S2 = 0.337677097645495; V_P_P_Pi_S3_S2 = 0; V_P_Pstar_Sigma_S3_S2 = 0.001424429141056; V_P_Pstar_Pi_S3_S2 = 0; V_P_D_Sigma_S3_S2 = 0; V_P_D_Pi_S3_S2 = 0; V_P_Dstar_Sigma_S3_S2 = 0; V_P_Dstar_Pi_S3_S2 = 0; V_P_Dstarstar_Sigma_S3_S2 = 0; V_P_Dstarstar_Pi_S3_S2 = 0; V_Pstar_S_Sigma_S3_S2 = 8.602578222178521e-005; V_Pstar_P_Sigma_S3_S2 = 0.001424429141056; V_Pstar_P_Pi_S3_S2 = 0; V_Pstar_Pstar_Sigma_S3_S2 = 0.075078487851269; V_Pstar_Pstar_Pi_S3_S2 = -0.122474591162045; V_Pstar_D_Sigma_S3_S2 = 0; V_Pstar_D_Pi_S3_S2 = 0; V_Pstar_Dstar_Sigma_S3_S2 = 0; V_Pstar_Dstar_Pi_S3_S2 = 0; V_Pstar_Dstarstar_Sigma_S3_S2 = 0; V_Pstar_Dstarstar_Pi_S3_S2 = 0; V_D_S_Sigma_S3_S2 = 0; V_D_P_Sigma_S3_S2 = 0; V_D_P_Pi_S3_S2 = 0; V_D_Pstar_Sigma_S3_S2 = 0; V_D_Pstar_Pi_S3_S2 = 0; V_D_D_Sigma_S3_S2 = 0; V_D_D_Pi_S3_S2 = 0; V_D_D_Delta_S3_S2 = 0; V_D_Dstar_Sigma_S3_S2 = 0; V_D_Dstar_Pi_S3_S2 = 0; V_D_Dstar_Delta_S3_S2 = 0; V_D_Dstarstar_Sigma_S3_S2 = 0; V_D_Dstarstar_Pi_S3_S2 = 0; V_D_Dstarstar_Delta_S3_S2 = 0; V_Dstar_S_Sigma_S3_S2 = 0; V_Dstar_P_Sigma_S3_S2 = 0; V_Dstar_P_Pi_S3_S2 = 0; V_Dstar_Pstar_Sigma_S3_S2 = 0; V_Dstar_Pstar_Pi_S3_S2 = 0; V_Dstar_D_Sigma_S3_S2 = 0; V_Dstar_D_Pi_S3_S2 = 0; V_Dstar_D_Delta_S3_S2 = 0; V_Dstar_Dstar_Sigma_S3_S2 = 0; V_Dstar_Dstar_Pi_S3_S2 = 0; V_Dstar_Dstar_Delta_S3_S2 = 0; V_Dstar_Dstarstar_Sigma_S3_S2 = 0; V_Dstar_Dstarstar_Pi_S3_S2 = 0; V_Dstar_Dstarstar_Delta_S3_S2 = 0; V_Dstarstar_S_Sigma_S3_S2 = 0; V_Dstarstar_P_Sigma_S3_S2 = 0; V_Dstarstar_P_Pi_S3_S2 = 0; V_Dstarstar_Pstar_Sigma_S3_S2 = 0; V_Dstarstar_Pstar_Pi_S3_S2 = 0; V_Dstarstar_D_Sigma_S3_S2 = 0; V_Dstarstar_D_Pi_S3_S2 = 0; V_Dstarstar_D_Delta_S3_S2 = 0; V_Dstarstar_Dstar_Sigma_S3_S2 = 0; V_Dstarstar_Dstar_Pi_S3_S2 = 0; V_Dstarstar_Dstar_Delta_S3_S2 = 0; V_Dstarstar_Dstarstar_Sigma_S3_S2 = 0; V_Dstarstar_Dstarstar_Pi_S3_S2 = 0; V_Dstarstar_Dstarstar_Delta_S3_S2 = 0; V_S_S_Sigma_S1_S4 = -0.756730029111453; V_S_P_Sigma_S1_S4 = 0.012360341528186; V_S_Pstar_Sigma_S1_S4 = -8.602578222178521e-005; V_S_D_Sigma_S1_S4 = 0; V_S_Dstar_Sigma_S1_S4 = 0; V_S_Dstarstar_Sigma_S1_S4 = 0; V_P_S_Sigma_S1_S4 = -0.012360341528186; V_P_P_Sigma_S1_S4 = 0.337677097645495; V_P_P_Pi_S1_S4 = 0; V_P_Pstar_Sigma_S1_S4 = 0.001424429141056; V_P_Pstar_Pi_S1_S4 = 0; V_P_D_Sigma_S1_S4 = 0; V_P_D_Pi_S1_S4 = 0; V_P_Dstar_Sigma_S1_S4 = 0; V_P_Dstar_Pi_S1_S4 = 0; V_P_Dstarstar_Sigma_S1_S4 = 0; V_P_Dstarstar_Pi_S1_S4 = 0; V_Pstar_S_Sigma_S1_S4 = 8.602578222178521e-005; V_Pstar_P_Sigma_S1_S4 = 0.001424429141056; V_Pstar_P_Pi_S1_S4 = 0; V_Pstar_Pstar_Sigma_S1_S4 = 0.075078487851269; V_Pstar_Pstar_Pi_S1_S4 = -0.122474591162045; V_Pstar_D_Sigma_S1_S4 = 0; V_Pstar_D_Pi_S1_S4 = 0; V_Pstar_Dstar_Sigma_S1_S4 = 0; V_Pstar_Dstar_Pi_S1_S4 = 0; V_Pstar_Dstarstar_Sigma_S1_S4 = 0; V_Pstar_Dstarstar_Pi_S1_S4 = 0; V_D_S_Sigma_S1_S4 = 0; V_D_P_Sigma_S1_S4 = 0; V_D_P_Pi_S1_S4 = 0; V_D_Pstar_Sigma_S1_S4 = 0; V_D_Pstar_Pi_S1_S4 = 0; V_D_D_Sigma_S1_S4 = 0; V_D_D_Pi_S1_S4 = 0; V_D_D_Delta_S1_S4 = 0; V_D_Dstar_Sigma_S1_S4 = 0; V_D_Dstar_Pi_S1_S4 = 0; V_D_Dstar_Delta_S1_S4 = 0; V_D_Dstarstar_Sigma_S1_S4 = 0; V_D_Dstarstar_Pi_S1_S4 = 0; V_D_Dstarstar_Delta_S1_S4 = 0; V_Dstar_S_Sigma_S1_S4 = 0; V_Dstar_P_Sigma_S1_S4 = 0; V_Dstar_P_Pi_S1_S4 = 0; V_Dstar_Pstar_Sigma_S1_S4 = 0; V_Dstar_Pstar_Pi_S1_S4 = 0; V_Dstar_D_Sigma_S1_S4 = 0; V_Dstar_D_Pi_S1_S4 = 0; V_Dstar_D_Delta_S1_S4 = 0; V_Dstar_Dstar_Sigma_S1_S4 = 0; V_Dstar_Dstar_Pi_S1_S4 = 0; V_Dstar_Dstar_Delta_S1_S4 = 0; V_Dstar_Dstarstar_Sigma_S1_S4 = 0; V_Dstar_Dstarstar_Pi_S1_S4 = 0; V_Dstar_Dstarstar_Delta_S1_S4 = 0; V_Dstarstar_S_Sigma_S1_S4 = 0; V_Dstarstar_P_Sigma_S1_S4 = 0; V_Dstarstar_P_Pi_S1_S4 = 0; V_Dstarstar_Pstar_Sigma_S1_S4 = 0; V_Dstarstar_Pstar_Pi_S1_S4 = 0; V_Dstarstar_D_Sigma_S1_S4 = 0; V_Dstarstar_D_Pi_S1_S4 = 0; V_Dstarstar_D_Delta_S1_S4 = 0; V_Dstarstar_Dstar_Sigma_S1_S4 = 0; V_Dstarstar_Dstar_Pi_S1_S4 = 0; V_Dstarstar_Dstar_Delta_S1_S4 = 0; V_Dstarstar_Dstarstar_Sigma_S1_S4 = 0; V_Dstarstar_Dstarstar_Pi_S1_S4 = 0; V_Dstarstar_Dstarstar_Delta_S1_S4 = 0; V_S_S_Sigma_S4_S1 = -0.756730029111453; V_S_P_Sigma_S4_S1 = 0.012360341528186; V_S_Pstar_Sigma_S4_S1 = -8.602578222178521e-005; V_S_D_Sigma_S4_S1 = 0; V_S_Dstar_Sigma_S4_S1 = 0; V_S_Dstarstar_Sigma_S4_S1 = 0; V_P_S_Sigma_S4_S1 = 0.012360341528186; V_P_P_Sigma_S4_S1 = 0.337677097645495; V_P_P_Pi_S4_S1 = 0; V_P_Pstar_Sigma_S4_S1 = 0.001424429141056; V_P_Pstar_Pi_S4_S1 = 0; V_P_D_Sigma_S4_S1 = 0; V_P_D_Pi_S4_S1 = 0; V_P_Dstar_Sigma_S4_S1 = 0; V_P_Dstar_Pi_S4_S1 = 0; V_P_Dstarstar_Sigma_S4_S1 = 0; V_P_Dstarstar_Pi_S4_S1 = 0; V_Pstar_S_Sigma_S4_S1 = 8.602578222178521e-005; V_Pstar_P_Sigma_S4_S1 = 0.001424429141056; V_Pstar_P_Pi_S4_S1 = 0; V_Pstar_Pstar_Sigma_S4_S1 = 0.075078487851269; V_Pstar_Pstar_Pi_S4_S1 = -0.122474591162045; V_Pstar_D_Sigma_S4_S1 = 0; V_Pstar_D_Pi_S4_S1 = 0; V_Pstar_Dstar_Sigma_S4_S1 = 0; V_Pstar_Dstar_Pi_S4_S1 = 0; V_Pstar_Dstarstar_Sigma_S4_S1 = 0; V_Pstar_Dstarstar_Pi_S4_S1 = 0; V_D_S_Sigma_S4_S1 = 0; V_D_P_Sigma_S4_S1 = 0; V_D_P_Pi_S4_S1 = 0; V_D_Pstar_Sigma_S4_S1 = 0; V_D_Pstar_Pi_S4_S1 = 0; V_D_D_Sigma_S4_S1 = 0; V_D_D_Pi_S4_S1 = 0; V_D_D_Delta_S4_S1 = 0; V_D_Dstar_Sigma_S4_S1 = 0; V_D_Dstar_Pi_S4_S1 = 0; V_D_Dstar_Delta_S4_S1 = 0; V_D_Dstarstar_Sigma_S4_S1 = 0; V_D_Dstarstar_Pi_S4_S1 = 0; V_D_Dstarstar_Delta_S4_S1 = 0; V_Dstar_S_Sigma_S4_S1 = 0; V_Dstar_P_Sigma_S4_S1 = 0; V_Dstar_P_Pi_S4_S1 = 0; V_Dstar_Pstar_Sigma_S4_S1 = 0; V_Dstar_Pstar_Pi_S4_S1 = 0; V_Dstar_D_Sigma_S4_S1 = 0; V_Dstar_D_Pi_S4_S1 = 0; V_Dstar_D_Delta_S4_S1 = 0; V_Dstar_Dstar_Sigma_S4_S1 = 0; V_Dstar_Dstar_Pi_S4_S1 = 0; V_Dstar_Dstar_Delta_S4_S1 = 0; V_Dstar_Dstarstar_Sigma_S4_S1 = 0; V_Dstar_Dstarstar_Pi_S4_S1 = 0; V_Dstar_Dstarstar_Delta_S4_S1 = 0; V_Dstarstar_S_Sigma_S4_S1 = 0; V_Dstarstar_P_Sigma_S4_1 = 0; V_Dstarstar_P_Pi_S4_S1 = 0; V_Dstarstar_Pstar_Sigma_S4_S1 = 0; V_Dstarstar_Pstar_Pi_S4_S1 = 0; V_Dstarstar_D_Sigma_S4_S1 = 0; V_Dstarstar_D_Pi_S4_S1 = 0; V_Dstarstar_D_Delta_S4_S1 = 0; V_Dstarstar_Dstar_Sigma_S4_S1 = 0; V_Dstarstar_Dstar_Pi_S4_S1 = 0; V_Dstarstar_Dstar_Delta_S4_S1 = 0; V_Dstarstar_Dstarstar_Sigma_S4_S1 = 0; V_Dstarstar_Dstarstar_Pi_S4_S1 = 0; V_Dstarstar_Dstarstar_Delta_S4_S1 = 0; } group param_YaohuaTan_GGA{ VBO = 0.0; SO_S_Mo = 0.0; SO_D_Mo = 0.05328124;//0.170438141991621; SO_Dstar_Mo = 0.05328124;//0.170438141991621; SO_Dstarstar_Mo = 0.05328124;//0.170438141991621; SO_P_Mo = 0.0 ; SO_Pstar_Mo = 0.0 ; SO_S_S1 = 0.0; SO_D_S1 = 0.0; SO_Dstar_S1 = 0.0; SO_Dstarstar_S1 = 0.0; SO_P_S1 = 0.04125;// -0.050216804174539 ; SO_Pstar_S1 = 0.04125;// -0.050216804174539 ; SO_S_S2 = 0.0; SO_D_S2 = 0.0; SO_Dstar_S2 = 0.0; SO_Dstarstar_S2 = 0.0; SO_P_S2 = 0.04125;// -0.050216804174539 ; SO_Pstar_S2 = 0.04125;// -0.050216804174539 ; SO_S_S3 = 0.0; SO_D_S3 = 0.0; SO_Dstar_S3 = 0.0; SO_Dstarstar_S3 = 0.0; SO_P_S3 = 0.04125;// -0.050216804174539 ; SO_Pstar_S3 = 0.04125;// -0.050216804174539 ; SO_S_S4 = 0.0; SO_D_S4 = 0.0; SO_Dstar_S4 = 0.0; SO_Dstarstar_S4 = 0.0; SO_P_S4 = 0.04125;// -0.050216804174539 ; SO_Pstar_S4 = 0.04125;// -0.050216804174539 ; rule[$param$] = MoS2:Bands:TB:MoS2:param_YaohuaTan_GGA:$param1$; } } } } } group WSe2 { group Lattice { cation = W; anion = Se; // cation1 = Mo; // cation2 = Mo; anion1 = Se; anion2 = Se; anion3 = Se; anion4 = Se; a_dichalcogenide = 0.332; a_dichalcogenide_ref = " "; c_dichalcogenide = 1.344; c_dichalcogenide_ref = " "; u_dichalcogenide = 0.336; u_dichalcogenide_ref = " "; a_lattice = 0.332; a_lattice_ref = "1992???"; coordination_sphere_radius = 0.34; epsilon_dc = 7; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; cos_angel_Se1_W_W = 0.117133241080666; cos_angel_Se2_W_W = 0.117133241080666; cos_angel_W_Se1_Se1 = 0.117133241080666; cos_angel_W_Se2_Se2 = 0.117133241080666; cos_angel_W_Se1_Se2 = 0.177155678559112; cos_angel_W_Se2_Se1 = 0.177155678559112; epsilon_dc_c = 4;// temp value epsilon_dc_a = 7;// temp value strain_beta_W_Se_Se = 8.77358190712151; strain_beta_Se_W_W = 8.77358190712151; bond_length_W_Se = 0.23931;// .2383; bond_length_Se_W = 0.23931;//.2383; bond_length_Se_Se = 0.318;//.189; bond_length_W_W = 0.318;//.189; ideal_bond_length_W_Se = 0.23931;//.2383; ideal_bond_length_Se_W = 0.23931;//.2383; ideal_bond_length_Se_Se = 0.318;//.189; ideal_bond_length_W_W = 0.318;//.189; Se_mass = 32.065; W_mass = 95.94; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // extremal CB and VB VBO = 0.0; Ev = -.6+ VBO;// 0.3 Ec = +.9+ VBO;// 3.0 + VBO; Ec_ref = "definition"; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; electron_affinity = 4.05; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); // heavy holes Ev_hh = 0.0; ml_hh = 0.49; mt_hh = 0.49; a_def_hh = 2.46; // light holes Ev_lh = 0.0; ml_lh = 0.16; mt_lh = 0.16; // split-off band Ev_so = -0.04; ml_so = 0.24; mt_so = 0.24; // CB at Gamma-point Eg_Gamma = 3.42; Ec_Gamma = Eg_Gamma; ml_Gamma = 1.0; mt_Gamma = 1.0; a_def_Gamma = 1.98; // CB at L-point Eg_L = 2.04; Ec_L = Eg_L; ml_L = 1.0; mt_L = 1.0; a_def_L = 0.0; // CB at X-point Eg_X = 1.17-4.73E-4*Phys:Tkel*Phys:Tkel/(636+Phys:Tkel); Ec_X = Eg_X; ml_X = 0.98; mt_X = 0.19; a_def_X = 4.18; m_2d_dos_L_1 = (ml_X*mt_X)^0.5;// degen = 4 m_2d_dos_L_2 = mt_X;// degen = 2 } group TB { group MoS2 { group param_strain_GGA_YaohuaTan{ param_new = "param_strain_GGA_YaohuaTan"; param_notice = "use a_dichalcogenide = 0.332;c_dichalcogenide = 1.344;u_dichalcogenide = 0.336;"; VBO = 0; a_dichalcogenide = 0.332; u_dichalcogenide = 0.336; c_dichalcogenide = 1.344; ratio = ( (WSe2:Lattice:u_dichalcogenide)/(WSe2:Lattice:a_dichalcogenide) - u_dichalcogenide/a_dichalcogenide) / (u_dichalcogenide/a_dichalcogenide); Strain_E_S_W = 1.013269271804810; Strain_E_Dz2_W = 2.353153628248690; Strain_E_Dxzstar_W = 1.123218050714200; Strain_E_Dyzstar_W = 1.123218050714200; Strain_E_Dxystarstar_W = -0.550153149323612; Strain_E_Dx2~y2starstar_W = -0.550153149323612; Strain_E_Pz_W = 1.136026106915970; Strain_E_Pxstar_W = 1.036605183327620; Strain_E_Pystar_W = 1.036605183327620; Strain_E_S_Se1 = 2.016355243594980; Strain_E_Pz_Se1 = 0.684489323316723; Strain_E_Pxstar_Se1 = 0.093978335152713; Strain_E_Pystar_Se1 = 0.093978335152713; Strain_E_Dz2_Se1 = 0; Strain_E_Dxzstar_Se1 = 0; Strain_E_Dyzstar_Se1 = 0; Strain_E_Dxystarstar_Se1 = 0; Strain_E_Dx2~y2starstar_Se1 = 0; Strain_V_S_S_Sigma_W_Se1 = 1.541713702832060; Strain_V_S_P_Sigma_W_Se1 = 0.596284455827105; Strain_V_S_Pstar_Sigma_W_Se1 = -0.638634648846460; Strain_V_S_D_Sigma_W_Se1 = 0; Strain_V_S_Dstar_Sigma_W_Se1 = 0; Strain_V_S_Dstarstar_Sigma_W_Se1 = 0; Strain_V_P_S_Sigma_W_Se1 = 0.719770384569413; Strain_V_P_P_Sigma_W_Se1 = 0.544387037831042; Strain_V_P_P_Pi_W_Se1 = 0; Strain_V_P_Pstar_Sigma_W_Se1 = 0.318432094309675; Strain_V_P_Pstar_Pi_W_Se1 = 0; Strain_V_P_D_Sigma_W_Se1 = 0; Strain_V_P_D_Pi_W_Se1 = 0; Strain_V_P_Dstar_Sigma_W_Se1 = 0; Strain_V_P_Dstar_Pi_W_Se1 = 0; Strain_V_P_Dstarstar_Sigma_W_Se1 = 0; Strain_V_P_Dstarstar_Pi_W_Se1 = 0; Strain_V_Pstar_S_Sigma_W_Se1 = 2.209348319478510; Strain_V_Pstar_P_Sigma_W_Se1 = 0.601183248170170; Strain_V_Pstar_P_Pi_W_Se1 = 0; Strain_V_Pstar_Pstar_Sigma_W_Se1 = 0.936975324538455; Strain_V_Pstar_Pstar_Pi_W_Se1 = 0.606953813750610; Strain_V_Pstar_D_Sigma_W_Se1 = 0; Strain_V_Pstar_D_Pi_W_Se1 = 0; Strain_V_Pstar_Dstar_Sigma_W_Se1 = 0; Strain_V_Pstar_Dstar_Pi_W_Se1 = 0; Strain_V_Pstar_Dstarstar_Sigma_W_Se1 = 0; Strain_V_Pstar_Dstarstar_Pi_W_Se1 = 0; Strain_V_D_S_Sigma_W_Se1 = 1.788565332675050; Strain_V_D_P_Sigma_W_Se1 = 0; Strain_V_D_P_Pi_W_Se1 = 1.367127557620290; Strain_V_D_Pstar_Sigma_W_Se1 = 0; Strain_V_D_Pstar_Pi_W_Se1 = 3.261825528948290; Strain_V_D_D_Sigma_W_Se1 = 0; Strain_V_D_D_Pi_W_Se1 = 0; Strain_V_D_D_Delta_W_Se1 = 0; Strain_V_D_Dstar_Sigma_W_Se1 = 0; Strain_V_D_Dstar_Pi_W_Se1 = 0; Strain_V_D_Dstar_Delta_W_Se1 = 0; Strain_V_D_Dstarstar_Sigma_W_Se1 = 0; Strain_V_D_Dstarstar_Pi_W_Se1 = 0; Strain_V_D_Dstarstar_Delta_W_Se1 = 0; Strain_V_Dstar_S_Sigma_W_Se1 = 0.792622541522349; Strain_V_Dstar_P_Sigma_W_Se1 = 2.223331053432720; Strain_V_Dstar_P_Pi_W_Se1 = 0; Strain_V_Dstar_Pstar_Sigma_W_Se1 = 2.453140009921950; Strain_V_Dstar_Pstar_Pi_W_Se1 = -0.010547996277104; Strain_V_Dstar_D_Sigma_W_Se1 = 0; Strain_V_Dstar_D_Pi_W_Se1 = 0; Strain_V_Dstar_D_Delta_W_Se1 = 0; Strain_V_Dstar_Dstar_Sigma_W_Se1 = 0; Strain_V_Dstar_Dstar_Pi_W_Se1 = 0; Strain_V_Dstar_Dstar_Delta_W_Se1 = 0; Strain_V_Dstar_Dstarstar_Sigma_W_Se1 = 0; Strain_V_Dstar_Dstarstar_Pi_W_Se1 = 0; Strain_V_Dstar_Dstarstar_Delta_W_Se1 = 0; Strain_V_Dstarstar_S_Sigma_W_Se1 = 1.823281177036990; Strain_V_Dstarstar_P_Sigma_W_Se1 = 0.445410766674239; Strain_V_Dstarstar_P_Pi_W_Se1 = 0; Strain_V_Dstarstar_Pstar_Sigma_W_Se1 = -1.444009362628630; Strain_V_Dstarstar_Pstar_Pi_W_Se1 = 1.140354618404370; Strain_V_Dstarstar_D_Sigma_W_Se1 = 0; Strain_V_Dstarstar_D_Pi_W_Se1 = 0; Strain_V_Dstarstar_D_Delta_W_Se1 = 0; Strain_V_Dstarstar_Dstar_Sigma_W_Se1 = 0; Strain_V_Dstarstar_Dstar_Pi_W_Se1 = 0; Strain_V_Dstarstar_Dstar_Delta_W_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_W_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_W_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_W_Se1 = 0; Strain_V_S_S_Sigma_Se1_W = 1.541713702832060; Strain_V_S_P_Sigma_Se1_W = -0.719770384569413; Strain_V_S_Pstar_Sigma_Se1_W = -2.209348319478510; Strain_V_S_D_Sigma_Se1_W = 1.788565332675050; Strain_V_S_Dstar_Sigma_Se1_W = 0.792622541522349; Strain_V_S_Dstarstar_Sigma_Se1_W = 1.823281177036990; Strain_V_P_S_Sigma_Se1_W = -0.719770384569413; Strain_V_P_P_Sigma_Se1_W = 0.544387037831042; Strain_V_P_P_Pi_Se1_W = 0; Strain_V_P_Pstar_Sigma_Se1_W = 0.601183248170170; Strain_V_P_Pstar_Pi_Se1_W = 0; Strain_V_P_D_Sigma_Se1_W = 0; Strain_V_P_D_Pi_Se1_W = -1.367127557620290; Strain_V_P_Dstar_Sigma_Se1_W = -2.223331053432720; Strain_V_P_Dstar_Pi_Se1_W = 0; Strain_V_P_Dstarstar_Sigma_Se1_W = -0.445410766674239; Strain_V_P_Dstarstar_Pi_Se1_W = 0; Strain_V_Pstar_S_Sigma_Se1_W = 0.638634648846460; Strain_V_Pstar_P_Sigma_Se1_W = 0.318432094309675; Strain_V_Pstar_P_Pi_Se1_W = 0; Strain_V_Pstar_Pstar_Sigma_Se1_W = 0.936975324538455; Strain_V_Pstar_Pstar_Pi_Se1_W = 0.606953813750610; Strain_V_Pstar_D_Sigma_Se1_W = 0; Strain_V_Pstar_D_Pi_Se1_W = -3.261825528948290; Strain_V_Pstar_Dstar_Sigma_Se1_W = -2.453140009921950; Strain_V_Pstar_Dstar_Pi_Se1_W = 0.010547996277104; Strain_V_Pstar_Dstarstar_Sigma_Se1_W = 1.444009362628630; Strain_V_Pstar_Dstarstar_Pi_Se1_W = -1.140354618404370; Strain_V_D_S_Sigma_Se1_W = 1.788565332675050; Strain_V_D_P_Sigma_Se1_W = 0; Strain_V_D_P_Pi_Se1_W = 0; Strain_V_D_Pstar_Sigma_Se1_W = 0; Strain_V_D_Pstar_Pi_Se1_W = 0; Strain_V_D_D_Sigma_Se1_W = 0; Strain_V_D_D_Pi_Se1_W = 0; Strain_V_D_D_Delta_Se1_W = 0; Strain_V_D_Dstar_Sigma_Se1_W = 0; Strain_V_D_Dstar_Pi_Se1_W = 0; Strain_V_D_Dstar_Delta_Se1_W = 0; Strain_V_D_Dstarstar_Sigma_Se1_W = 0; Strain_V_D_Dstarstar_Pi_Se1_W = 0; Strain_V_D_Dstarstar_Delta_Se1_W = 0; Strain_V_Dstar_S_Sigma_Se1_W = 0; Strain_V_Dstar_P_Sigma_Se1_W = 0; Strain_V_Dstar_P_Pi_Se1_W = 0; Strain_V_Dstar_Pstar_Sigma_Se1_W = 0; Strain_V_Dstar_Pstar_Pi_Se1_W = 0; Strain_V_Dstar_D_Sigma_Se1_W = 0; Strain_V_Dstar_D_Pi_Se1_W = 0; Strain_V_Dstar_D_Delta_Se1_W = 0; Strain_V_Dstar_Dstar_Sigma_Se1_W = 0; Strain_V_Dstar_Dstar_Pi_Se1_W = 0; Strain_V_Dstar_Dstar_Delta_Se1_W = 0; Strain_V_Dstar_Dstarstar_Sigma_Se1_W = 0; Strain_V_Dstar_Dstarstar_Pi_Se1_W = 0; Strain_V_Dstar_Dstarstar_Delta_Se1_W = 0; Strain_V_Dstarstar_S_Sigma_Se1_W = 0; Strain_V_Dstarstar_P_Sigma_Se1_W = 0; Strain_V_Dstarstar_P_Pi_Se1_W = 0; Strain_V_Dstarstar_Pstar_Sigma_Se1_W = 0; Strain_V_Dstarstar_Pstar_Pi_Se1_W = 0; Strain_V_Dstarstar_D_Sigma_Se1_W = 0; Strain_V_Dstarstar_D_Pi_Se1_W = 0; Strain_V_Dstarstar_D_Delta_Se1_W = 0; Strain_V_Dstarstar_Dstar_Sigma_Se1_W = 0; Strain_V_Dstarstar_Dstar_Pi_Se1_W = 0; Strain_V_Dstarstar_Dstar_Delta_Se1_W = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Se1_W = 0; Strain_V_Dstarstar_Dstarstar_Pi_Se1_W = 0; Strain_V_Dstarstar_Dstarstar_Delta_Se1_W = 0; Strain_V_S_S_Sigma_W_W = 0.805538573458818; Strain_V_S_P_Sigma_W_W = 0; Strain_V_S_Pstar_Sigma_W_W = 1.233487859168220; Strain_V_S_D_Sigma_W_W = 1.442508956577150; Strain_V_S_Dstar_Sigma_W_W = 0; Strain_V_S_Dstarstar_Sigma_W_W = 1.314373797718610; Strain_V_P_S_Sigma_W_W = 0; Strain_V_P_P_Sigma_W_W = 0; Strain_V_P_P_Pi_W_W = 0.658249578481557; Strain_V_P_Pstar_Sigma_W_W = 0; Strain_V_P_Pstar_Pi_W_W = 0; Strain_V_P_D_Sigma_W_W = 0; Strain_V_P_D_Pi_W_W = 0; Strain_V_P_Dstar_Sigma_W_W = 0; Strain_V_P_Dstar_Pi_W_W = 0.493055169488287; Strain_V_P_Dstarstar_Sigma_W_W = 0; Strain_V_P_Dstarstar_Pi_W_W = 0; Strain_V_Pstar_S_Sigma_W_W = -1.233487859168220; Strain_V_Pstar_P_Sigma_W_W = 0; Strain_V_Pstar_P_Pi_W_W = 0; Strain_V_Pstar_Pstar_Sigma_W_W = 0.842868478368088; Strain_V_Pstar_Pstar_Pi_W_W = 0.999653838358080; Strain_V_Pstar_D_Sigma_W_W = -0.585106121223322; Strain_V_Pstar_D_Pi_W_W = 0; Strain_V_Pstar_Dstar_Sigma_W_W = 0; Strain_V_Pstar_Dstar_Pi_W_W = 0; Strain_V_Pstar_Dstarstar_Sigma_W_W = 0.552472865312169; Strain_V_Pstar_Dstarstar_Pi_W_W = 0.401103521241774; Strain_V_D_S_Sigma_W_W = 1.442508956577150; Strain_V_D_P_Sigma_W_W = 0; Strain_V_D_P_Pi_W_W = 0; Strain_V_D_Pstar_Sigma_W_W = 0.585106121223322; Strain_V_D_Pstar_Pi_W_W = 0; Strain_V_D_D_Sigma_W_W = 0; Strain_V_D_D_Pi_W_W = 0; Strain_V_D_D_Delta_W_W = 1.901764337950500; Strain_V_D_Dstar_Sigma_W_W = 0; Strain_V_D_Dstar_Pi_W_W = 0; Strain_V_D_Dstar_Delta_W_W = 0; Strain_V_D_Dstarstar_Sigma_W_W = -1.907158639755880; Strain_V_D_Dstarstar_Pi_W_W = 0; Strain_V_D_Dstarstar_Delta_W_W = 0; Strain_V_Dstar_S_Sigma_W_W = 0; Strain_V_Dstar_P_Sigma_W_W = 0; Strain_V_Dstar_P_Pi_W_W = -0.493055169488287; Strain_V_Dstar_Pstar_Sigma_W_W = 0; Strain_V_Dstar_Pstar_Pi_W_W = 0; Strain_V_Dstar_D_Sigma_W_W = 0; Strain_V_Dstar_D_Pi_W_W = 0; Strain_V_Dstar_D_Delta_W_W = 0; Strain_V_Dstar_Dstar_Sigma_W_W = 0; Strain_V_Dstar_Dstar_Pi_W_W = 1.219534948763960; Strain_V_Dstar_Dstar_Delta_W_W = -0.316620736510638; Strain_V_Dstar_Dstarstar_Sigma_W_W = 0; Strain_V_Dstar_Dstarstar_Pi_W_W = 0; Strain_V_Dstar_Dstarstar_Delta_W_W = 0; Strain_V_Dstarstar_S_Sigma_W_W = 1.314373797718610; Strain_V_Dstarstar_P_Sigma_W_W = 0; Strain_V_Dstarstar_P_Pi_W_W = 0; Strain_V_Dstarstar_Pstar_Sigma_W_W = -0.552472865312169; Strain_V_Dstarstar_Pstar_Pi_W_W = -0.401103521241774; Strain_V_Dstarstar_D_Sigma_W_W = -1.907158639755880; Strain_V_Dstarstar_D_Pi_W_W = 0; Strain_V_Dstarstar_D_Delta_W_W = 0; Strain_V_Dstarstar_Dstar_Sigma_W_W = 0; Strain_V_Dstarstar_Dstar_Pi_W_W = 0; Strain_V_Dstarstar_Dstar_Delta_W_W = 0; Strain_V_Dstarstar_Dstarstar_Sigma_W_W = -1.281455579955310; Strain_V_Dstarstar_Dstarstar_Pi_W_W = 1.093560149964820; Strain_V_Dstarstar_Dstarstar_Delta_W_W = 0; Strain_V_S_S_Sigma_Se1_Se1 = 2.166706072318120; Strain_V_S_P_Sigma_Se1_Se1 = 0; Strain_V_S_Pstar_Sigma_Se1_Se1 = 1.145927622807700; Strain_V_S_D_Sigma_Se1_Se1 = 0; Strain_V_S_Dstar_Sigma_Se1_Se1 = 0; Strain_V_S_Dstarstar_Sigma_Se1_Se1 = 0; Strain_V_P_S_Sigma_Se1_Se1 = 0; Strain_V_P_P_Sigma_Se1_Se1 = 1; Strain_V_P_P_Pi_Se1_Se1 = -1.279698584557630; Strain_V_P_Pstar_Sigma_Se1_Se1 = 0; Strain_V_P_Pstar_Pi_Se1_Se1 = 0; Strain_V_P_D_Sigma_Se1_Se1 = 0; Strain_V_P_D_Pi_Se1_Se1 = 0; Strain_V_P_Dstar_Sigma_Se1_Se1 = 0; Strain_V_P_Dstar_Pi_Se1_Se1 = 0; Strain_V_P_Dstarstar_Sigma_Se1_Se1 = 0; Strain_V_P_Dstarstar_Pi_Se1_Se1 = 0; Strain_V_Pstar_S_Sigma_Se1_Se1 = -1.145927622807700; Strain_V_Pstar_P_Sigma_Se1_Se1 = 0; Strain_V_Pstar_P_Pi_Se1_Se1 = 0; Strain_V_Pstar_Pstar_Sigma_Se1_Se1 = 1.239217373689330; Strain_V_Pstar_Pstar_Pi_Se1_Se1 = 0.725118051971290; Strain_V_Pstar_D_Sigma_Se1_Se1 = 0; Strain_V_Pstar_D_Pi_Se1_Se1 = 0; Strain_V_Pstar_Dstar_Sigma_Se1_Se1 = 0; Strain_V_Pstar_Dstar_Pi_Se1_Se1 = 0; Strain_V_Pstar_Dstarstar_Sigma_Se1_Se1 = 0; Strain_V_Pstar_Dstarstar_Pi_Se1_Se1 = 0; Strain_V_D_S_Sigma_Se1_Se1 = 0; Strain_V_D_P_Sigma_Se1_Se1 = 0; Strain_V_D_P_Pi_Se1_Se1 = 0; Strain_V_D_Pstar_Sigma_Se1_Se1 = 0; Strain_V_D_Pstar_Pi_Se1_Se1 = 0; Strain_V_D_D_Sigma_Se1_Se1 = 0; Strain_V_D_D_Pi_Se1_Se1 = 0; Strain_V_D_D_Delta_Se1_Se1 = 0; Strain_V_D_Dstar_Sigma_Se1_Se1 = 0; Strain_V_D_Dstar_Pi_Se1_Se1 = 0; Strain_V_D_Dstar_Delta_Se1_Se1 = 0; Strain_V_D_Dstarstar_Sigma_Se1_Se1 = 0; Strain_V_D_Dstarstar_Pi_Se1_Se1 = 0; Strain_V_D_Dstarstar_Delta_Se1_Se1 = 0; Strain_V_Dstar_S_Sigma_Se1_Se1 = 0; Strain_V_Dstar_P_Sigma_Se1_Se1 = 0; Strain_V_Dstar_P_Pi_Se1_Se1 = 0; Strain_V_Dstar_Pstar_Sigma_Se1_Se1 = 0; Strain_V_Dstar_Pstar_Pi_Se1_Se1 = 0; Strain_V_Dstar_D_Sigma_Se1_Se1 = 0; Strain_V_Dstar_D_Pi_Se1_Se1 = 0; Strain_V_Dstar_D_Delta_Se1_Se1 = 0; Strain_V_Dstar_Dstar_Sigma_Se1_Se1 = 0; Strain_V_Dstar_Dstar_Pi_Se1_Se1 = 0; Strain_V_Dstar_Dstar_Delta_Se1_Se1 = 0; Strain_V_Dstar_Dstarstar_Sigma_Se1_Se1 = 0; Strain_V_Dstar_Dstarstar_Pi_Se1_Se1 = 0; Strain_V_Dstar_Dstarstar_Delta_Se1_Se1 = 0; Strain_V_Dstarstar_S_Sigma_Se1_Se1 = 0; Strain_V_Dstarstar_P_Sigma_Se1_Se1 = 0; Strain_V_Dstarstar_P_Pi_Se1_Se1 = 0; Strain_V_Dstarstar_Pstar_Sigma_Se1_Se1 = 0; Strain_V_Dstarstar_Pstar_Pi_Se1_Se1 = 0; Strain_V_Dstarstar_D_Sigma_Se1_Se1 = 0; Strain_V_Dstarstar_D_Pi_Se1_Se1 = 0; Strain_V_Dstarstar_D_Delta_Se1_Se1 = 0; Strain_V_Dstarstar_Dstar_Sigma_Se1_Se1 = 0; Strain_V_Dstarstar_Dstar_Pi_Se1_Se1 = 0; Strain_V_Dstarstar_Dstar_Delta_Se1_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Se1_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Se1_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Se1_Se1 = 0; Strain_V_S_S_Sigma_Se1_Se2 = 1.834807822238690; Strain_V_S_P_Sigma_Se1_Se2 = 0; Strain_V_S_Pstar_Sigma_Se1_Se2 = 0; Strain_V_S_D_Sigma_Se1_Se2 = 0; Strain_V_S_Dstar_Sigma_Se1_Se2 = 0; Strain_V_S_Dstarstar_Sigma_Se1_Se2 = 0; Strain_V_P_S_Sigma_Se1_Se2 = 0; Strain_V_P_P_Sigma_Se1_Se2 = 0.474780074587017; Strain_V_P_P_Pi_Se1_Se2 = 0; Strain_V_P_Pstar_Sigma_Se1_Se2 = 0; Strain_V_P_Pstar_Pi_Se1_Se2 = 0; Strain_V_P_D_Sigma_Se1_Se2 = 0; Strain_V_P_D_Pi_Se1_Se2 = 0; Strain_V_P_Dstar_Sigma_Se1_Se2 = 0; Strain_V_P_Dstar_Pi_Se1_Se2 = 0; Strain_V_P_Dstarstar_Sigma_Se1_Se2 = 0; Strain_V_P_Dstarstar_Pi_Se1_Se2 = 0; Strain_V_Pstar_S_Sigma_Se1_Se2 = 0; Strain_V_Pstar_P_Sigma_Se1_Se2 = 0; Strain_V_Pstar_P_Pi_Se1_Se2 = 0; Strain_V_Pstar_Pstar_Sigma_Se1_Se2 = 0; Strain_V_Pstar_Pstar_Pi_Se1_Se2 = 0.590726330461089; Strain_V_Pstar_D_Sigma_Se1_Se2 = 0; Strain_V_Pstar_D_Pi_Se1_Se2 = 0; Strain_V_Pstar_Dstar_Sigma_Se1_Se2 = 0; Strain_V_Pstar_Dstar_Pi_Se1_Se2 = 0; Strain_V_Pstar_Dstarstar_Sigma_Se1_Se2 = 0; Strain_V_Pstar_Dstarstar_Pi_Se1_Se2 = 0; Strain_V_D_S_Sigma_Se1_Se2 = 0; Strain_V_D_P_Sigma_Se1_Se2 = 0; Strain_V_D_P_Pi_Se1_Se2 = 0; Strain_V_D_Pstar_Sigma_Se1_Se2 = 0; Strain_V_D_Pstar_Pi_Se1_Se2 = 0; Strain_V_D_D_Sigma_Se1_Se2 = 0; Strain_V_D_D_Pi_Se1_Se2 = 0; Strain_V_D_D_Delta_Se1_Se2 = 0; Strain_V_D_Dstar_Sigma_Se1_Se2 = 0; Strain_V_D_Dstar_Pi_Se1_Se2 = 0; Strain_V_D_Dstar_Delta_Se1_Se2 = 0; Strain_V_D_Dstarstar_Sigma_Se1_Se2 = 0; Strain_V_D_Dstarstar_Pi_Se1_Se2 = 0; Strain_V_D_Dstarstar_Delta_Se1_Se2 = 0; Strain_V_Dstar_S_Sigma_Se1_Se2 = 0; Strain_V_Dstar_P_Sigma_Se1_Se2 = 0; Strain_V_Dstar_P_Pi_Se1_Se2 = 0; Strain_V_Dstar_Pstar_Sigma_Se1_Se2 = 0; Strain_V_Dstar_Pstar_Pi_Se1_Se2 = 0; Strain_V_Dstar_D_Sigma_Se1_Se2 = 0; Strain_V_Dstar_D_Pi_Se1_Se2 = 0; Strain_V_Dstar_D_Delta_Se1_Se2 = 0; Strain_V_Dstar_Dstar_Sigma_Se1_Se2 = 0; Strain_V_Dstar_Dstar_Pi_Se1_Se2 = 0; Strain_V_Dstar_Dstar_Delta_Se1_Se2 = 0; Strain_V_Dstar_Dstarstar_Sigma_Se1_Se2 = 0; Strain_V_Dstar_Dstarstar_Pi_Se1_Se2 = 0; Strain_V_Dstar_Dstarstar_Delta_Se1_Se2 = 0; Strain_V_Dstarstar_S_Sigma_Se1_Se2 = 0; Strain_V_Dstarstar_P_Sigma_Se1_Se2 = 0; Strain_V_Dstarstar_P_Pi_Se1_Se2 = 0; Strain_V_Dstarstar_Pstar_Sigma_Se1_Se2 = 0; Strain_V_Dstarstar_Pstar_Pi_Se1_Se2 = 0; Strain_V_Dstarstar_D_Sigma_Se1_Se2 = 0; Strain_V_Dstarstar_D_Pi_Se1_Se2 = 0; Strain_V_Dstarstar_D_Delta_Se1_Se2 = 0; Strain_V_Dstarstar_Dstar_Sigma_Se1_Se2 = 0; Strain_V_Dstarstar_Dstar_Pi_Se1_Se2 = 0; Strain_V_Dstarstar_Dstar_Delta_Se1_Se2 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Se1_Se2 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Se1_Se2 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Se1_Se2 = 0; Strain_V_S_S_Sigma_Se2_Se1 = 1.834807822238690; Strain_V_S_P_Sigma_Se2_Se1 = 0; Strain_V_S_Pstar_Sigma_Se2_Se1 = 0; Strain_V_S_D_Sigma_Se2_Se1 = 0; Strain_V_S_Dstar_Sigma_Se2_Se1 = 0; Strain_V_S_Dstarstar_Sigma_Se2_Se1 = 0; Strain_V_P_S_Sigma_Se2_Se1 = 0; Strain_V_P_P_Sigma_Se2_Se1 = 0.474780074587017; Strain_V_P_P_Pi_Se2_Se1 = 0; Strain_V_P_Pstar_Sigma_Se2_Se1 = 0; Strain_V_P_Pstar_Pi_Se2_Se1 = 0; Strain_V_P_D_Sigma_Se2_Se1 = 0; Strain_V_P_D_Pi_Se2_Se1 = 0; Strain_V_P_Dstar_Sigma_Se2_Se1 = 0; Strain_V_P_Dstar_Pi_Se2_Se1 = 0; Strain_V_P_Dstarstar_Sigma_Se2_Se1 = 0; Strain_V_P_Dstarstar_Pi_Se2_Se1 = 0; Strain_V_Pstar_S_Sigma_Se2_Se1 = 0; Strain_V_Pstar_P_Sigma_Se2_Se1 = 0; Strain_V_Pstar_P_Pi_Se2_Se1 = 0; Strain_V_Pstar_Pstar_Sigma_Se2_Se1 = 0; Strain_V_Pstar_Pstar_Pi_Se2_Se1 = 0.590726330461089; Strain_V_Pstar_D_Sigma_Se2_Se1 = 0; Strain_V_Pstar_D_Pi_Se2_Se1 = 0; Strain_V_Pstar_Dstar_Sigma_Se2_Se1 = 0; Strain_V_Pstar_Dstar_Pi_Se2_Se1 = 0; Strain_V_Pstar_Dstarstar_Sigma_Se2_Se1 = 0; Strain_V_Pstar_Dstarstar_Pi_Se2_Se1 = 0; Strain_V_D_S_Sigma_Se2_Se1 = 0; Strain_V_D_P_Sigma_Se2_Se1 = 0; Strain_V_D_P_Pi_Se2_Se1 = 0; Strain_V_D_Pstar_Sigma_Se2_Se1 = 0; Strain_V_D_Pstar_Pi_Se2_Se1 = 0; Strain_V_D_D_Sigma_Se2_Se1 = 0; Strain_V_D_D_Pi_Se2_Se1 = 0; Strain_V_D_D_Delta_Se2_Se1 = 0; Strain_V_D_Dstar_Sigma_Se2_Se1 = 0; Strain_V_D_Dstar_Pi_Se2_Se1 = 0; Strain_V_D_Dstar_Delta_Se2_Se1 = 0; Strain_V_D_Dstarstar_Sigma_Se2_Se1 = 0; Strain_V_D_Dstarstar_Pi_Se2_Se1 = 0; Strain_V_D_Dstarstar_Delta_Se2_Se1 = 0; Strain_V_Dstar_S_Sigma_Se2_Se1 = 0; Strain_V_Dstar_P_Sigma_Se2_Se1 = 0; Strain_V_Dstar_P_Pi_Se2_Se1 = 0; Strain_V_Dstar_Pstar_Sigma_Se2_Se1 = 0; Strain_V_Dstar_Pstar_Pi_Se2_Se1 = 0; Strain_V_Dstar_D_Sigma_Se2_Se1 = 0; Strain_V_Dstar_D_Pi_Se2_Se1 = 0; Strain_V_Dstar_D_Delta_Se2_Se1 = 0; Strain_V_Dstar_Dstar_Sigma_Se2_Se1 = 0; Strain_V_Dstar_Dstar_Pi_Se2_Se1 = 0; Strain_V_Dstar_Dstar_Delta_Se2_Se1 = 0; Strain_V_Dstar_Dstarstar_Sigma_Se2_Se1 = 0; Strain_V_Dstar_Dstarstar_Pi_Se2_Se1 = 0; Strain_V_Dstar_Dstarstar_Delta_Se2_Se1 = 0; Strain_V_Dstarstar_S_Sigma_Se2_Se1 = 0; Strain_V_Dstarstar_P_Sigma_Se2_Se1 = 0; Strain_V_Dstarstar_P_Pi_Se2_Se1 = 0; Strain_V_Dstarstar_Pstar_Sigma_Se2_Se1 = 0; Strain_V_Dstarstar_Pstar_Pi_Se2_Se1 = 0; Strain_V_Dstarstar_D_Sigma_Se2_Se1 = 0; Strain_V_Dstarstar_D_Pi_Se2_Se1 = 0; Strain_V_Dstarstar_D_Delta_Se2_Se1 = 0; Strain_V_Dstarstar_Dstar_Sigma_Se2_Se1 = 0; Strain_V_Dstarstar_Dstar_Pi_Se2_Se1 = 0; Strain_V_Dstarstar_Dstar_Delta_Se2_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Se2_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Se2_Se1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Se2_Se1 = 0; Strain_V_S_S_Sigma_Se2_Se3 = 1; Strain_V_S_P_Sigma_Se2_Se3 = 1; Strain_V_S_Pstar_Sigma_Se2_Se3 = 1; Strain_V_S_D_Sigma_Se2_Se3 = 0; Strain_V_S_Dstar_Sigma_Se2_Se3 = 0; Strain_V_S_Dstarstar_Sigma_Se2_Se3 = 0; Strain_V_P_S_Sigma_Se2_Se3 = -1; Strain_V_P_P_Sigma_Se2_Se3 = 1; Strain_V_P_P_Pi_Se2_Se3 = 0; Strain_V_P_Pstar_Sigma_Se2_Se3 = 1; Strain_V_P_Pstar_Pi_Se2_Se3 = 0; Strain_V_P_D_Sigma_Se2_Se3 = 0; Strain_V_P_D_Pi_Se2_Se3 = 0; Strain_V_P_Dstar_Sigma_Se2_Se3 = 0; Strain_V_P_Dstar_Pi_Se2_Se3 = 0; Strain_V_P_Dstarstar_Sigma_Se2_Se3 = 0; Strain_V_P_Dstarstar_Pi_Se2_Se3 = 0; Strain_V_Pstar_S_Sigma_Se2_Se3 = -1; Strain_V_Pstar_P_Sigma_Se2_Se3 = 1; Strain_V_Pstar_P_Pi_Se2_Se3 = 0; Strain_V_Pstar_Pstar_Sigma_Se2_Se3 = 1; Strain_V_Pstar_Pstar_Pi_Se2_Se3 = 1; Strain_V_Pstar_D_Sigma_Se2_Se3 = 0; Strain_V_Pstar_D_Pi_Se2_Se3 = 0; Strain_V_Pstar_Dstar_Sigma_Se2_Se3 = 0; Strain_V_Pstar_Dstar_Pi_Se2_Se3 = 0; Strain_V_Pstar_Dstarstar_Sigma_Se2_Se3 = 0; Strain_V_Pstar_Dstarstar_Pi_Se2_Se3 = 0; Strain_V_D_S_Sigma_Se2_Se3 = 0; Strain_V_D_P_Sigma_Se2_Se3 = 0; Strain_V_D_P_Pi_Se2_Se3 = 0; Strain_V_D_Pstar_Sigma_Se2_Se3 = 0; Strain_V_D_Pstar_Pi_Se2_Se3 = 0; Strain_V_D_D_Sigma_Se2_Se3 = 0; Strain_V_D_D_Pi_Se2_Se3 = 0; Strain_V_D_D_Delta_Se2_Se3 = 0; Strain_V_D_Dstar_Sigma_Se2_Se3 = 0; Strain_V_D_Dstar_Pi_Se2_Se3 = 0; Strain_V_D_Dstar_Delta_Se2_Se3 = 0; Strain_V_D_Dstarstar_Sigma_Se2_Se3 = 0; Strain_V_D_Dstarstar_Pi_Se2_Se3 = 0; Strain_V_D_Dstarstar_Delta_Se2_Se3 = 0; Strain_V_Dstar_S_Sigma_Se2_Se3 = 0; Strain_V_Dstar_P_Sigma_Se2_Se3 = 0; Strain_V_Dstar_P_Pi_Se2_Se3 = 0; Strain_V_Dstar_Pstar_Sigma_Se2_Se3 = 0; Strain_V_Dstar_Pstar_Pi_Se2_Se3 = 0; Strain_V_Dstar_D_Sigma_Se2_Se3 = 0; Strain_V_Dstar_D_Pi_Se2_Se3 = 0; Strain_V_Dstar_D_Delta_Se2_Se3 = 0; Strain_V_Dstar_Dstar_Sigma_Se2_Se3 = 0; Strain_V_Dstar_Dstar_Pi_Se2_Se3 = 0; Strain_V_Dstar_Dstar_Delta_Se2_Se3 = 0; Strain_V_Dstar_Dstarstar_Sigma_Se2_Se3 = 0; Strain_V_Dstar_Dstarstar_Pi_Se2_Se3 = 0; Strain_V_Dstar_Dstarstar_Delta_Se2_Se3 = 0; Strain_V_Dstarstar_S_Sigma_Se2_Se3 = 0; Strain_V_Dstarstar_P_Sigma_Se2_Se3 = 0; Strain_V_Dstarstar_P_Pi_Se2_Se3 = 0; Strain_V_Dstarstar_Pstar_Sigma_Se2_Se3 = 0; Strain_V_Dstarstar_Pstar_Pi_Se2_Se3 = 0; Strain_V_Dstarstar_D_Sigma_Se2_Se3 = 0; Strain_V_Dstarstar_D_Pi_Se2_Se3 = 0; Strain_V_Dstarstar_D_Delta_Se2_Se3 = 0; Strain_V_Dstarstar_Dstar_Sigma_Se2_Se3 = 0; Strain_V_Dstarstar_Dstar_Pi_Se2_Se3 = 0; Strain_V_Dstarstar_Dstar_Delta_Se2_Se3 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Se2_Se3 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Se2_Se3 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Se2_Se3 = 0; Strain_V_S_S_Sigma_Se3_Se2 = 1; Strain_V_S_P_Sigma_Se3_Se2 = 1; Strain_V_S_Pstar_Sigma_Se3_Se2 = 1; Strain_V_S_D_Sigma_Se3_Se2 = 0; Strain_V_S_Dstar_Sigma_Se3_Se2 = 0; Strain_V_S_Dstarstar_Sigma_Se3_Se2 = 0; Strain_V_P_S_Sigma_Se3_Se2 = 1; Strain_V_P_P_Sigma_Se3_Se2 = 1; Strain_V_P_P_Pi_Se3_Se2 = 0; Strain_V_P_Pstar_Sigma_Se3_Se2 = 1; Strain_V_P_Pstar_Pi_Se3_Se2 = 0; Strain_V_P_D_Sigma_Se3_Se2 = 0; Strain_V_P_D_Pi_Se3_Se2 = 0; Strain_V_P_Dstar_Sigma_Se3_Se2 = 0; Strain_V_P_Dstar_Pi_Se3_Se2 = 0; Strain_V_P_Dstarstar_Sigma_Se3_Se2 = 0; Strain_V_P_Dstarstar_Pi_Se3_Se2 = 0; Strain_V_Pstar_S_Sigma_Se3_Se2 = -1; Strain_V_Pstar_P_Sigma_Se3_Se2 = 1; Strain_V_Pstar_P_Pi_Se3_Se2 = 0; Strain_V_Pstar_Pstar_Sigma_Se3_Se2 = 1; Strain_V_Pstar_Pstar_Pi_Se3_Se2 = 1; Strain_V_Pstar_D_Sigma_Se3_Se2 = 0; Strain_V_Pstar_D_Pi_Se3_Se2 = 0; Strain_V_Pstar_Dstar_Sigma_Se3_Se2 = 0; Strain_V_Pstar_Dstar_Pi_Se3_Se2 = 0; Strain_V_Pstar_Dstarstar_Sigma_Se3_Se2 = 0; Strain_V_Pstar_Dstarstar_Pi_Se3_Se2 = 0; Strain_V_D_S_Sigma_Se3_Se2 = 0; Strain_V_D_P_Sigma_Se3_Se2 = 0; Strain_V_D_P_Pi_Se3_Se2 = 0; Strain_V_D_Pstar_Sigma_Se3_Se2 = 0; Strain_V_D_Pstar_Pi_Se3_Se2 = 0; Strain_V_D_D_Sigma_Se3_Se2 = 0; Strain_V_D_D_Pi_Se3_Se2 = 0; Strain_V_D_D_Delta_Se3_Se2 = 0; Strain_V_D_Dstar_Sigma_Se3_Se2 = 0; Strain_V_D_Dstar_Pi_Se3_Se2 = 0; Strain_V_D_Dstar_Delta_Se3_Se2 = 0; Strain_V_D_Dstarstar_Sigma_Se3_Se2 = 0; Strain_V_D_Dstarstar_Pi_Se3_Se2 = 0; Strain_V_D_Dstarstar_Delta_Se3_Se2 = 0; Strain_V_Dstar_S_Sigma_Se3_Se2 = 0; Strain_V_Dstar_P_Sigma_Se3_Se2 = 0; Strain_V_Dstar_P_Pi_Se3_Se2 = 0; Strain_V_Dstar_Pstar_Sigma_Se3_Se2 = 0; Strain_V_Dstar_Pstar_Pi_Se3_Se2 = 0; Strain_V_Dstar_D_Sigma_Se3_Se2 = 0; Strain_V_Dstar_D_Pi_Se3_Se2 = 0; Strain_V_Dstar_D_Delta_Se3_Se2 = 0; Strain_V_Dstar_Dstar_Sigma_Se3_Se2 = 0; Strain_V_Dstar_Dstar_Pi_Se3_Se2 = 0; Strain_V_Dstar_Dstar_Delta_Se3_Se2 = 0; Strain_V_Dstar_Dstarstar_Sigma_Se3_Se2 = 0; Strain_V_Dstar_Dstarstar_Pi_Se3_Se2 = 0; Strain_V_Dstar_Dstarstar_Delta_Se3_Se2 = 0; Strain_V_Dstarstar_S_Sigma_Se3_Se2 = 0; Strain_V_Dstarstar_P_Sigma_Se3_Se2 = 0; Strain_V_Dstarstar_P_Pi_Se3_Se2 = 0; Strain_V_Dstarstar_Pstar_Sigma_Se3_Se2 = 0; Strain_V_Dstarstar_Pstar_Pi_Se3_Se2 = 0; Strain_V_Dstarstar_D_Sigma_Se3_Se2 = 0; Strain_V_Dstarstar_D_Pi_Se3_Se2 = 0; Strain_V_Dstarstar_D_Delta_Se3_Se2 = 0; Strain_V_Dstarstar_Dstar_Sigma_Se3_Se2 = 0; Strain_V_Dstarstar_Dstar_Pi_Se3_Se2 = 0; Strain_V_Dstarstar_Dstar_Delta_Se3_Se2 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Se3_Se2 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Se3_Se2 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Se3_Se2 = 0; E_S_W = 5.398733019988505+ ratio*Strain_E_S_W+ VBO; E_Dz2_W = 0.566191744780250+ ratio*Strain_E_Dz2_W+ VBO; E_Dxzstar_W = 1.820195141500985+ ratio*Strain_E_Dxzstar_W+ VBO; E_Dyzstar_W = 1.820195141500985+ ratio*Strain_E_Dyzstar_W+ VBO; E_Dxystarstar_W = 0.678573332443622+ ratio*Strain_E_Dxystarstar_W+ VBO; E_Dx2~y2starstar_W = 0.678573332443622+ ratio*Strain_E_Dx2~y2starstar_W+ VBO; E_Pz_W = 5.347524420370758+ ratio*Strain_E_Pz_W+ VBO; E_Pxstar_W = 25.355519873829145+ ratio*Strain_E_Pxstar_W+ VBO; E_Pystar_W = 25.355519873829145+ ratio*Strain_E_Pystar_W+ VBO; E_S_Se1 = 8.698727280604295+ ratio*Strain_E_S_Se1+ VBO; E_Pz_Se1 = 1.748548991825742+ ratio*Strain_E_Pz_Se1+ VBO; E_Pxstar_Se1 = -0.448069256310160+ ratio*Strain_E_Pxstar_Se1+ VBO; E_Pystar_Se1 = -0.448069256310160+ ratio*Strain_E_Pystar_Se1+ VBO; E_Dz2_Se1 = 310+ ratio*Strain_E_Dz2_Se1+ VBO; E_Dxzstar_Se1 = 310+ ratio*Strain_E_Dxzstar_Se1+ VBO; E_Dyzstar_Se1 = 310+ ratio*Strain_E_Dyzstar_Se1+ VBO; E_Dxystarstar_Se1 = 3.101000000000000e+02+ ratio*Strain_E_Dxystarstar_Se1+ VBO; E_Dx2~y2starstar_Se1 = 3.101000000000000e+02+ ratio*Strain_E_Dx2~y2starstar_Se1+ VBO; V_S_S_Sigma_W_Se1 = 9.094893519339720e-04+ ratio*Strain_V_S_S_Sigma_W_Se1; V_S_P_Sigma_W_Se1 = -2.640260386591529+ ratio*Strain_V_S_P_Sigma_W_Se1; V_S_Pstar_Sigma_W_Se1 = 1.017391311846220+ ratio*Strain_V_S_Pstar_Sigma_W_Se1; V_S_D_Sigma_W_Se1 = 0+ ratio*Strain_V_S_D_Sigma_W_Se1; V_S_Dstar_Sigma_W_Se1 = 0+ ratio*Strain_V_S_Dstar_Sigma_W_Se1; V_S_Dstarstar_Sigma_W_Se1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_W_Se1; V_P_S_Sigma_W_Se1 = 2.535836489154795+ ratio*Strain_V_P_S_Sigma_W_Se1; V_P_P_Sigma_W_Se1 = -1.267480591956023+ ratio*Strain_V_P_P_Sigma_W_Se1; V_P_P_Pi_W_Se1 = 0+ ratio*Strain_V_P_P_Pi_W_Se1; V_P_Pstar_Sigma_W_Se1 = -1.728184270321453+ ratio*Strain_V_P_Pstar_Sigma_W_Se1; V_P_Pstar_Pi_W_Se1 = 0+ ratio*Strain_V_P_Pstar_Pi_W_Se1; V_P_D_Sigma_W_Se1 = 0+ ratio*Strain_V_P_D_Sigma_W_Se1; V_P_D_Pi_W_Se1 = 0+ ratio*Strain_V_P_D_Pi_W_Se1; V_P_Dstar_Sigma_W_Se1 = 0+ ratio*Strain_V_P_Dstar_Sigma_W_Se1; V_P_Dstar_Pi_W_Se1 = 0+ ratio*Strain_V_P_Dstar_Pi_W_Se1; V_P_Dstarstar_Sigma_W_Se1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_W_Se1; V_P_Dstarstar_Pi_W_Se1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_W_Se1; V_Pstar_S_Sigma_W_Se1 = -2.892706467120380+ ratio*Strain_V_Pstar_S_Sigma_W_Se1; V_Pstar_P_Sigma_W_Se1 = 4.768142922765264+ ratio*Strain_V_Pstar_P_Sigma_W_Se1; V_Pstar_P_Pi_W_Se1 = 0+ ratio*Strain_V_Pstar_P_Pi_W_Se1; V_Pstar_Pstar_Sigma_W_Se1 = -4.133675930864507+ ratio*Strain_V_Pstar_Pstar_Sigma_W_Se1; V_Pstar_Pstar_Pi_W_Se1 = 2.177905604436682+ ratio*Strain_V_Pstar_Pstar_Pi_W_Se1; V_Pstar_D_Sigma_W_Se1 = 0+ ratio*Strain_V_Pstar_D_Sigma_W_Se1; V_Pstar_D_Pi_W_Se1 = 0+ ratio*Strain_V_Pstar_D_Pi_W_Se1; V_Pstar_Dstar_Sigma_W_Se1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_W_Se1; V_Pstar_Dstar_Pi_W_Se1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_W_Se1; V_Pstar_Dstarstar_Sigma_W_Se1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_W_Se1; V_Pstar_Dstarstar_Pi_W_Se1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_W_Se1; V_D_S_Sigma_W_Se1 = -7.490754551776481+ ratio*Strain_V_D_S_Sigma_W_Se1; V_D_P_Sigma_W_Se1 = 0+ ratio*Strain_V_D_P_Sigma_W_Se1; V_D_P_Pi_W_Se1 = -0.215310779601631+ ratio*Strain_V_D_P_Pi_W_Se1; V_D_Pstar_Sigma_W_Se1 = 0+ ratio*Strain_V_D_Pstar_Sigma_W_Se1; V_D_Pstar_Pi_W_Se1 = 1.928456967494067+ ratio*Strain_V_D_Pstar_Pi_W_Se1; V_D_D_Sigma_W_Se1 = 0+ ratio*Strain_V_D_D_Sigma_W_Se1; V_D_D_Pi_W_Se1 = 0+ ratio*Strain_V_D_D_Pi_W_Se1; V_D_D_Delta_W_Se1 = 0+ ratio*Strain_V_D_D_Delta_W_Se1; V_D_Dstar_Sigma_W_Se1 = 0+ ratio*Strain_V_D_Dstar_Sigma_W_Se1; V_D_Dstar_Pi_W_Se1 = 0+ ratio*Strain_V_D_Dstar_Pi_W_Se1; V_D_Dstar_Delta_W_Se1 = 0+ ratio*Strain_V_D_Dstar_Delta_W_Se1; V_D_Dstarstar_Sigma_W_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_W_Se1; V_D_Dstarstar_Pi_W_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_W_Se1; V_D_Dstarstar_Delta_W_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_W_Se1; V_Dstar_S_Sigma_W_Se1 = 0.004992219825213+ ratio*Strain_V_Dstar_S_Sigma_W_Se1; V_Dstar_P_Sigma_W_Se1 = 2.571069227637151+ ratio*Strain_V_Dstar_P_Sigma_W_Se1; V_Dstar_P_Pi_W_Se1 = 0+ ratio*Strain_V_Dstar_P_Pi_W_Se1; V_Dstar_Pstar_Sigma_W_Se1 = 2.400891770576930+ ratio*Strain_V_Dstar_Pstar_Sigma_W_Se1; V_Dstar_Pstar_Pi_W_Se1 = -1.044667928055989+ ratio*Strain_V_Dstar_Pstar_Pi_W_Se1; V_Dstar_D_Sigma_W_Se1 = 0+ ratio*Strain_V_Dstar_D_Sigma_W_Se1; V_Dstar_D_Pi_W_Se1 = 0+ ratio*Strain_V_Dstar_D_Pi_W_Se1; V_Dstar_D_Delta_W_Se1 = 0+ ratio*Strain_V_Dstar_D_Delta_W_Se1; V_Dstar_Dstar_Sigma_W_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_W_Se1; V_Dstar_Dstar_Pi_W_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_W_Se1; V_Dstar_Dstar_Delta_W_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_W_Se1; V_Dstar_Dstarstar_Sigma_W_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_W_Se1; V_Dstar_Dstarstar_Pi_W_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_W_Se1; V_Dstar_Dstarstar_Delta_W_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_W_Se1; V_Dstarstar_S_Sigma_W_Se1 = 1.334074205318042+ ratio*Strain_V_Dstarstar_S_Sigma_W_Se1; V_Dstarstar_P_Sigma_W_Se1 = 2.196555300122494+ ratio*Strain_V_Dstarstar_P_Sigma_W_Se1; V_Dstarstar_P_Pi_W_Se1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_W_Se1; V_Dstarstar_Pstar_Sigma_W_Se1 = -2.330750301675507+ ratio*Strain_V_Dstarstar_Pstar_Sigma_W_Se1; V_Dstarstar_Pstar_Pi_W_Se1 = 0.931222211763439+ ratio*Strain_V_Dstarstar_Pstar_Pi_W_Se1; V_Dstarstar_D_Sigma_W_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_W_Se1; V_Dstarstar_D_Pi_W_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_W_Se1; V_Dstarstar_D_Delta_W_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_W_Se1; V_Dstarstar_Dstar_Sigma_W_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_W_Se1; V_Dstarstar_Dstar_Pi_W_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_W_Se1; V_Dstarstar_Dstar_Delta_W_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_W_Se1; V_Dstarstar_Dstarstar_Sigma_W_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_W_Se1; V_Dstarstar_Dstarstar_Pi_W_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_W_Se1; V_Dstarstar_Dstarstar_Delta_W_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_W_Se1; V_S_S_Sigma_Se1_W = 9.094893519339720e-04+ ratio*Strain_V_S_S_Sigma_Se1_W; V_S_P_Sigma_Se1_W = -2.535836489154795+ ratio*Strain_V_S_P_Sigma_Se1_W; V_S_Pstar_Sigma_Se1_W = 2.892706467120380+ ratio*Strain_V_S_Pstar_Sigma_Se1_W; V_S_D_Sigma_Se1_W = -7.490754551776481+ ratio*Strain_V_S_D_Sigma_Se1_W; V_S_Dstar_Sigma_Se1_W = 0.004992219825213+ ratio*Strain_V_S_Dstar_Sigma_Se1_W; V_S_Dstarstar_Sigma_Se1_W = 1.334074205318042+ ratio*Strain_V_S_Dstarstar_Sigma_Se1_W; V_P_S_Sigma_Se1_W = -2.535836489154795+ ratio*Strain_V_P_S_Sigma_Se1_W; V_P_P_Sigma_Se1_W = -1.267480591956023+ ratio*Strain_V_P_P_Sigma_Se1_W; V_P_P_Pi_Se1_W = 0+ ratio*Strain_V_P_P_Pi_Se1_W; V_P_Pstar_Sigma_Se1_W = 4.768142922765264+ ratio*Strain_V_P_Pstar_Sigma_Se1_W; V_P_Pstar_Pi_Se1_W = 0+ ratio*Strain_V_P_Pstar_Pi_Se1_W; V_P_D_Sigma_Se1_W = 0+ ratio*Strain_V_P_D_Sigma_Se1_W; V_P_D_Pi_Se1_W = 0.215310779601631+ ratio*Strain_V_P_D_Pi_Se1_W; V_P_Dstar_Sigma_Se1_W = -2.571069227637151+ ratio*Strain_V_P_Dstar_Sigma_Se1_W; V_P_Dstar_Pi_Se1_W = 0+ ratio*Strain_V_P_Dstar_Pi_Se1_W; V_P_Dstarstar_Sigma_Se1_W = -2.196555300122494+ ratio*Strain_V_P_Dstarstar_Sigma_Se1_W; V_P_Dstarstar_Pi_Se1_W = 0+ ratio*Strain_V_P_Dstarstar_Pi_Se1_W; V_Pstar_S_Sigma_Se1_W = -1.017391311846220+ ratio*Strain_V_Pstar_S_Sigma_Se1_W; V_Pstar_P_Sigma_Se1_W = -1.728184270321453+ ratio*Strain_V_Pstar_P_Sigma_Se1_W; V_Pstar_P_Pi_Se1_W = 0+ ratio*Strain_V_Pstar_P_Pi_Se1_W; V_Pstar_Pstar_Sigma_Se1_W = -4.133675930864507+ ratio*Strain_V_Pstar_Pstar_Sigma_Se1_W; V_Pstar_Pstar_Pi_Se1_W = 2.177905604436682+ ratio*Strain_V_Pstar_Pstar_Pi_Se1_W; V_Pstar_D_Sigma_Se1_W = 0+ ratio*Strain_V_Pstar_D_Sigma_Se1_W; V_Pstar_D_Pi_Se1_W = -1.928456967494067+ ratio*Strain_V_Pstar_D_Pi_Se1_W; V_Pstar_Dstar_Sigma_Se1_W = -2.400891770576930+ ratio*Strain_V_Pstar_Dstar_Sigma_Se1_W; V_Pstar_Dstar_Pi_Se1_W = 1.044667928055989+ ratio*Strain_V_Pstar_Dstar_Pi_Se1_W; V_Pstar_Dstarstar_Sigma_Se1_W = 2.330750301675507+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Se1_W; V_Pstar_Dstarstar_Pi_Se1_W = -0.931222211763439+ ratio*Strain_V_Pstar_Dstarstar_Pi_Se1_W; V_D_S_Sigma_Se1_W = -7.490754551776481+ ratio*Strain_V_D_S_Sigma_Se1_W; V_D_P_Sigma_Se1_W = 0+ ratio*Strain_V_D_P_Sigma_Se1_W; V_D_P_Pi_Se1_W = 0+ ratio*Strain_V_D_P_Pi_Se1_W; V_D_Pstar_Sigma_Se1_W = 0+ ratio*Strain_V_D_Pstar_Sigma_Se1_W; V_D_Pstar_Pi_Se1_W = 0+ ratio*Strain_V_D_Pstar_Pi_Se1_W; V_D_D_Sigma_Se1_W = 0+ ratio*Strain_V_D_D_Sigma_Se1_W; V_D_D_Pi_Se1_W = 0+ ratio*Strain_V_D_D_Pi_Se1_W; V_D_D_Delta_Se1_W = 0+ ratio*Strain_V_D_D_Delta_Se1_W; V_D_Dstar_Sigma_Se1_W = 0+ ratio*Strain_V_D_Dstar_Sigma_Se1_W; V_D_Dstar_Pi_Se1_W = 0+ ratio*Strain_V_D_Dstar_Pi_Se1_W; V_D_Dstar_Delta_Se1_W = 0+ ratio*Strain_V_D_Dstar_Delta_Se1_W; V_D_Dstarstar_Sigma_Se1_W = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Se1_W; V_D_Dstarstar_Pi_Se1_W = 0+ ratio*Strain_V_D_Dstarstar_Pi_Se1_W; V_D_Dstarstar_Delta_Se1_W = 0+ ratio*Strain_V_D_Dstarstar_Delta_Se1_W; V_Dstar_S_Sigma_Se1_W = 0+ ratio*Strain_V_Dstar_S_Sigma_Se1_W; V_Dstar_P_Sigma_Se1_W = 0+ ratio*Strain_V_Dstar_P_Sigma_Se1_W; V_Dstar_P_Pi_Se1_W = 0+ ratio*Strain_V_Dstar_P_Pi_Se1_W; V_Dstar_Pstar_Sigma_Se1_W = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Se1_W; V_Dstar_Pstar_Pi_Se1_W = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Se1_W; V_Dstar_D_Sigma_Se1_W = 0+ ratio*Strain_V_Dstar_D_Sigma_Se1_W; V_Dstar_D_Pi_Se1_W = 0+ ratio*Strain_V_Dstar_D_Pi_Se1_W; V_Dstar_D_Delta_Se1_W = 0+ ratio*Strain_V_Dstar_D_Delta_Se1_W; V_Dstar_Dstar_Sigma_Se1_W = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Se1_W; V_Dstar_Dstar_Pi_Se1_W = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Se1_W; V_Dstar_Dstar_Delta_Se1_W = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Se1_W; V_Dstar_Dstarstar_Sigma_Se1_W = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Se1_W; V_Dstar_Dstarstar_Pi_Se1_W = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Se1_W; V_Dstar_Dstarstar_Delta_Se1_W = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Se1_W; V_Dstarstar_S_Sigma_Se1_W = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Se1_W; V_Dstarstar_P_Sigma_Se1_W = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Se1_W; V_Dstarstar_P_Pi_Se1_W = 0+ ratio*Strain_V_Dstarstar_P_Pi_Se1_W; V_Dstarstar_Pstar_Sigma_Se1_W = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Se1_W; V_Dstarstar_Pstar_Pi_Se1_W = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Se1_W; V_Dstarstar_D_Sigma_Se1_W = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Se1_W; V_Dstarstar_D_Pi_Se1_W = 0+ ratio*Strain_V_Dstarstar_D_Pi_Se1_W; V_Dstarstar_D_Delta_Se1_W = 0+ ratio*Strain_V_Dstarstar_D_Delta_Se1_W; V_Dstarstar_Dstar_Sigma_Se1_W = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Se1_W; V_Dstarstar_Dstar_Pi_Se1_W = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Se1_W; V_Dstarstar_Dstar_Delta_Se1_W = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Se1_W; V_Dstarstar_Dstarstar_Sigma_Se1_W = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Se1_W; V_Dstarstar_Dstarstar_Pi_Se1_W = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Se1_W; V_Dstarstar_Dstarstar_Delta_Se1_W = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Se1_W; V_S_S_Sigma_W_W = 0.019027627487780+ ratio*Strain_V_S_S_Sigma_W_W; V_S_P_Sigma_W_W = 0+ ratio*Strain_V_S_P_Sigma_W_W; V_S_Pstar_Sigma_W_W = -8.429486588264982e-04+ ratio*Strain_V_S_Pstar_Sigma_W_W; V_S_D_Sigma_W_W = -0.001078181270877+ ratio*Strain_V_S_D_Sigma_W_W; V_S_Dstar_Sigma_W_W = 0+ ratio*Strain_V_S_Dstar_Sigma_W_W; V_S_Dstarstar_Sigma_W_W = 0.576322210304020+ ratio*Strain_V_S_Dstarstar_Sigma_W_W; V_P_S_Sigma_W_W = 0+ ratio*Strain_V_P_S_Sigma_W_W; V_P_P_Sigma_W_W = 0+ ratio*Strain_V_P_P_Sigma_W_W; V_P_P_Pi_W_W = 1.014949778531906+ ratio*Strain_V_P_P_Pi_W_W; V_P_Pstar_Sigma_W_W = 0+ ratio*Strain_V_P_Pstar_Sigma_W_W; V_P_Pstar_Pi_W_W = 0+ ratio*Strain_V_P_Pstar_Pi_W_W; V_P_D_Sigma_W_W = 0+ ratio*Strain_V_P_D_Sigma_W_W; V_P_D_Pi_W_W = 0+ ratio*Strain_V_P_D_Pi_W_W; V_P_Dstar_Sigma_W_W = 0+ ratio*Strain_V_P_Dstar_Sigma_W_W; V_P_Dstar_Pi_W_W = -0.435323233571288+ ratio*Strain_V_P_Dstar_Pi_W_W; V_P_Dstarstar_Sigma_W_W = 0+ ratio*Strain_V_P_Dstarstar_Sigma_W_W; V_P_Dstarstar_Pi_W_W = 0+ ratio*Strain_V_P_Dstarstar_Pi_W_W; V_Pstar_S_Sigma_W_W = 8.429486588264982e-04+ ratio*Strain_V_Pstar_S_Sigma_W_W; V_Pstar_P_Sigma_W_W = 0+ ratio*Strain_V_Pstar_P_Sigma_W_W; V_Pstar_P_Pi_W_W = 0+ ratio*Strain_V_Pstar_P_Pi_W_W; V_Pstar_Pstar_Sigma_W_W = -0.272128916657647+ ratio*Strain_V_Pstar_Pstar_Sigma_W_W; V_Pstar_Pstar_Pi_W_W = -5.851514145494680+ ratio*Strain_V_Pstar_Pstar_Pi_W_W; V_Pstar_D_Sigma_W_W = -2.254603254226292+ ratio*Strain_V_Pstar_D_Sigma_W_W; V_Pstar_D_Pi_W_W = 0+ ratio*Strain_V_Pstar_D_Pi_W_W; V_Pstar_Dstar_Sigma_W_W = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_W_W; V_Pstar_Dstar_Pi_W_W = 0+ ratio*Strain_V_Pstar_Dstar_Pi_W_W; V_Pstar_Dstarstar_Sigma_W_W = -1.471662560241881+ ratio*Strain_V_Pstar_Dstarstar_Sigma_W_W; V_Pstar_Dstarstar_Pi_W_W = 1.545779042779485+ ratio*Strain_V_Pstar_Dstarstar_Pi_W_W; V_D_S_Sigma_W_W = -0.001078181270877+ ratio*Strain_V_D_S_Sigma_W_W; V_D_P_Sigma_W_W = 0+ ratio*Strain_V_D_P_Sigma_W_W; V_D_P_Pi_W_W = 0+ ratio*Strain_V_D_P_Pi_W_W; V_D_Pstar_Sigma_W_W = 2.254603254226292+ ratio*Strain_V_D_Pstar_Sigma_W_W; V_D_Pstar_Pi_W_W = 0+ ratio*Strain_V_D_Pstar_Pi_W_W; V_D_D_Sigma_W_W = 0+ ratio*Strain_V_D_D_Sigma_W_W; V_D_D_Pi_W_W = 0+ ratio*Strain_V_D_D_Pi_W_W; V_D_D_Delta_W_W = 0.456142046078811+ ratio*Strain_V_D_D_Delta_W_W; V_D_Dstar_Sigma_W_W = 0+ ratio*Strain_V_D_Dstar_Sigma_W_W; V_D_Dstar_Pi_W_W = 0+ ratio*Strain_V_D_Dstar_Pi_W_W; V_D_Dstar_Delta_W_W = 0+ ratio*Strain_V_D_Dstar_Delta_W_W; V_D_Dstarstar_Sigma_W_W = -0.782585755013608+ ratio*Strain_V_D_Dstarstar_Sigma_W_W; V_D_Dstarstar_Pi_W_W = 0+ ratio*Strain_V_D_Dstarstar_Pi_W_W; V_D_Dstarstar_Delta_W_W = 0+ ratio*Strain_V_D_Dstarstar_Delta_W_W; V_Dstar_S_Sigma_W_W = 0+ ratio*Strain_V_Dstar_S_Sigma_W_W; V_Dstar_P_Sigma_W_W = 0+ ratio*Strain_V_Dstar_P_Sigma_W_W; V_Dstar_P_Pi_W_W = 0.435323233571288+ ratio*Strain_V_Dstar_P_Pi_W_W; V_Dstar_Pstar_Sigma_W_W = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_W_W; V_Dstar_Pstar_Pi_W_W = 0+ ratio*Strain_V_Dstar_Pstar_Pi_W_W; V_Dstar_D_Sigma_W_W = 0+ ratio*Strain_V_Dstar_D_Sigma_W_W; V_Dstar_D_Pi_W_W = 0+ ratio*Strain_V_Dstar_D_Pi_W_W; V_Dstar_D_Delta_W_W = 0+ ratio*Strain_V_Dstar_D_Delta_W_W; V_Dstar_Dstar_Sigma_W_W = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_W_W; V_Dstar_Dstar_Pi_W_W = -0.066523141969042+ ratio*Strain_V_Dstar_Dstar_Pi_W_W; V_Dstar_Dstar_Delta_W_W = -0.136836795425362+ ratio*Strain_V_Dstar_Dstar_Delta_W_W; V_Dstar_Dstarstar_Sigma_W_W = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_W_W; V_Dstar_Dstarstar_Pi_W_W = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_W_W; V_Dstar_Dstarstar_Delta_W_W = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_W_W; V_Dstarstar_S_Sigma_W_W = 0.576322210304020+ ratio*Strain_V_Dstarstar_S_Sigma_W_W; V_Dstarstar_P_Sigma_W_W = 0+ ratio*Strain_V_Dstarstar_P_Sigma_W_W; V_Dstarstar_P_Pi_W_W = 0+ ratio*Strain_V_Dstarstar_P_Pi_W_W; V_Dstarstar_Pstar_Sigma_W_W = 1.471662560241881+ ratio*Strain_V_Dstarstar_Pstar_Sigma_W_W; V_Dstarstar_Pstar_Pi_W_W = -1.545779042779485+ ratio*Strain_V_Dstarstar_Pstar_Pi_W_W; V_Dstarstar_D_Sigma_W_W = -0.782585755013608+ ratio*Strain_V_Dstarstar_D_Sigma_W_W; V_Dstarstar_D_Pi_W_W = 0+ ratio*Strain_V_Dstarstar_D_Pi_W_W; V_Dstarstar_D_Delta_W_W = 0+ ratio*Strain_V_Dstarstar_D_Delta_W_W; V_Dstarstar_Dstar_Sigma_W_W = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_W_W; V_Dstarstar_Dstar_Pi_W_W = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_W_W; V_Dstarstar_Dstar_Delta_W_W = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_W_W; V_Dstarstar_Dstarstar_Sigma_W_W = -0.534433434985623+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_W_W; V_Dstarstar_Dstarstar_Pi_W_W = 0.383100025375664+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_W_W; V_Dstarstar_Dstarstar_Delta_W_W = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_W_W; V_S_S_Sigma_Se1_Se1 = -0.024917192209113+ ratio*Strain_V_S_S_Sigma_Se1_Se1; V_S_P_Sigma_Se1_Se1 = 0+ ratio*Strain_V_S_P_Sigma_Se1_Se1; V_S_Pstar_Sigma_Se1_Se1 = 0.074076900228493+ ratio*Strain_V_S_Pstar_Sigma_Se1_Se1; V_S_D_Sigma_Se1_Se1 = 0+ ratio*Strain_V_S_D_Sigma_Se1_Se1; V_S_Dstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_S_Dstar_Sigma_Se1_Se1; V_S_Dstarstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Se1_Se1; V_P_S_Sigma_Se1_Se1 = 0+ ratio*Strain_V_P_S_Sigma_Se1_Se1; V_P_P_Sigma_Se1_Se1 = -1.606149464762075+ ratio*Strain_V_P_P_Sigma_Se1_Se1; V_P_P_Pi_Se1_Se1 = -0.455560765036622+ ratio*Strain_V_P_P_Pi_Se1_Se1; V_P_Pstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_P_Pstar_Sigma_Se1_Se1; V_P_Pstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_P_Pstar_Pi_Se1_Se1; V_P_D_Sigma_Se1_Se1 = 0+ ratio*Strain_V_P_D_Sigma_Se1_Se1; V_P_D_Pi_Se1_Se1 = 0+ ratio*Strain_V_P_D_Pi_Se1_Se1; V_P_Dstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_P_Dstar_Sigma_Se1_Se1; V_P_Dstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_P_Dstar_Pi_Se1_Se1; V_P_Dstarstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Se1_Se1; V_P_Dstarstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Se1_Se1; V_Pstar_S_Sigma_Se1_Se1 = -0.074076900228493+ ratio*Strain_V_Pstar_S_Sigma_Se1_Se1; V_Pstar_P_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Pstar_P_Sigma_Se1_Se1; V_Pstar_P_Pi_Se1_Se1 = 0+ ratio*Strain_V_Pstar_P_Pi_Se1_Se1; V_Pstar_Pstar_Sigma_Se1_Se1 = 0.546098890909580+ ratio*Strain_V_Pstar_Pstar_Sigma_Se1_Se1; V_Pstar_Pstar_Pi_Se1_Se1 = -0.017754976494482+ ratio*Strain_V_Pstar_Pstar_Pi_Se1_Se1; V_Pstar_D_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Pstar_D_Sigma_Se1_Se1; V_Pstar_D_Pi_Se1_Se1 = 0+ ratio*Strain_V_Pstar_D_Pi_Se1_Se1; V_Pstar_Dstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Se1_Se1; V_Pstar_Dstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Se1_Se1; V_Pstar_Dstarstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Se1_Se1; V_Pstar_Dstarstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Se1_Se1; V_D_S_Sigma_Se1_Se1 = 0+ ratio*Strain_V_D_S_Sigma_Se1_Se1; V_D_P_Sigma_Se1_Se1 = 0+ ratio*Strain_V_D_P_Sigma_Se1_Se1; V_D_P_Pi_Se1_Se1 = 0+ ratio*Strain_V_D_P_Pi_Se1_Se1; V_D_Pstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_D_Pstar_Sigma_Se1_Se1; V_D_Pstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_D_Pstar_Pi_Se1_Se1; V_D_D_Sigma_Se1_Se1 = 0+ ratio*Strain_V_D_D_Sigma_Se1_Se1; V_D_D_Pi_Se1_Se1 = 0+ ratio*Strain_V_D_D_Pi_Se1_Se1; V_D_D_Delta_Se1_Se1 = 0+ ratio*Strain_V_D_D_Delta_Se1_Se1; V_D_Dstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_D_Dstar_Sigma_Se1_Se1; V_D_Dstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_D_Dstar_Pi_Se1_Se1; V_D_Dstar_Delta_Se1_Se1 = 0+ ratio*Strain_V_D_Dstar_Delta_Se1_Se1; V_D_Dstarstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Se1_Se1; V_D_Dstarstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Se1_Se1; V_D_Dstarstar_Delta_Se1_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Se1_Se1; V_Dstar_S_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstar_S_Sigma_Se1_Se1; V_Dstar_P_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstar_P_Sigma_Se1_Se1; V_Dstar_P_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstar_P_Pi_Se1_Se1; V_Dstar_Pstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Se1_Se1; V_Dstar_Pstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Se1_Se1; V_Dstar_D_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstar_D_Sigma_Se1_Se1; V_Dstar_D_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstar_D_Pi_Se1_Se1; V_Dstar_D_Delta_Se1_Se1 = 0+ ratio*Strain_V_Dstar_D_Delta_Se1_Se1; V_Dstar_Dstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Se1_Se1; V_Dstar_Dstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Se1_Se1; V_Dstar_Dstar_Delta_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Se1_Se1; V_Dstar_Dstarstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Se1_Se1; V_Dstar_Dstarstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Se1_Se1; V_Dstar_Dstarstar_Delta_Se1_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Se1_Se1; V_Dstarstar_S_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Se1_Se1; V_Dstarstar_P_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Se1_Se1; V_Dstarstar_P_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Se1_Se1; V_Dstarstar_Pstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Se1_Se1; V_Dstarstar_Pstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Se1_Se1; V_Dstarstar_D_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Se1_Se1; V_Dstarstar_D_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Se1_Se1; V_Dstarstar_D_Delta_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Se1_Se1; V_Dstarstar_Dstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Se1_Se1; V_Dstarstar_Dstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Se1_Se1; V_Dstarstar_Dstar_Delta_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Se1_Se1; V_Dstarstar_Dstarstar_Sigma_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Se1_Se1; V_Dstarstar_Dstarstar_Pi_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Se1_Se1; V_Dstarstar_Dstarstar_Delta_Se1_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Se1_Se1; V_S_S_Sigma_Se1_Se2 = 0.001266634842654+ ratio*Strain_V_S_S_Sigma_Se1_Se2; V_S_P_Sigma_Se1_Se2 = 0+ ratio*Strain_V_S_P_Sigma_Se1_Se2; V_S_Pstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_S_Pstar_Sigma_Se1_Se2; V_S_D_Sigma_Se1_Se2 = 0+ ratio*Strain_V_S_D_Sigma_Se1_Se2; V_S_Dstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_S_Dstar_Sigma_Se1_Se2; V_S_Dstarstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Se1_Se2; V_P_S_Sigma_Se1_Se2 = 0+ ratio*Strain_V_P_S_Sigma_Se1_Se2; V_P_P_Sigma_Se1_Se2 = -0.007586700314635+ ratio*Strain_V_P_P_Sigma_Se1_Se2; V_P_P_Pi_Se1_Se2 = 0+ ratio*Strain_V_P_P_Pi_Se1_Se2; V_P_Pstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_P_Pstar_Sigma_Se1_Se2; V_P_Pstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_P_Pstar_Pi_Se1_Se2; V_P_D_Sigma_Se1_Se2 = 0+ ratio*Strain_V_P_D_Sigma_Se1_Se2; V_P_D_Pi_Se1_Se2 = 0+ ratio*Strain_V_P_D_Pi_Se1_Se2; V_P_Dstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_P_Dstar_Sigma_Se1_Se2; V_P_Dstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_P_Dstar_Pi_Se1_Se2; V_P_Dstarstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Se1_Se2; V_P_Dstarstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Se1_Se2; V_Pstar_S_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Pstar_S_Sigma_Se1_Se2; V_Pstar_P_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Pstar_P_Sigma_Se1_Se2; V_Pstar_P_Pi_Se1_Se2 = 0+ ratio*Strain_V_Pstar_P_Pi_Se1_Se2; V_Pstar_Pstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Pstar_Pstar_Sigma_Se1_Se2; V_Pstar_Pstar_Pi_Se1_Se2 = 0.010761069047851+ ratio*Strain_V_Pstar_Pstar_Pi_Se1_Se2; V_Pstar_D_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Pstar_D_Sigma_Se1_Se2; V_Pstar_D_Pi_Se1_Se2 = 0+ ratio*Strain_V_Pstar_D_Pi_Se1_Se2; V_Pstar_Dstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Se1_Se2; V_Pstar_Dstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Se1_Se2; V_Pstar_Dstarstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Se1_Se2; V_Pstar_Dstarstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Se1_Se2; V_D_S_Sigma_Se1_Se2 = 0+ ratio*Strain_V_D_S_Sigma_Se1_Se2; V_D_P_Sigma_Se1_Se2 = 0+ ratio*Strain_V_D_P_Sigma_Se1_Se2; V_D_P_Pi_Se1_Se2 = 0+ ratio*Strain_V_D_P_Pi_Se1_Se2; V_D_Pstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_D_Pstar_Sigma_Se1_Se2; V_D_Pstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_D_Pstar_Pi_Se1_Se2; V_D_D_Sigma_Se1_Se2 = 0+ ratio*Strain_V_D_D_Sigma_Se1_Se2; V_D_D_Pi_Se1_Se2 = 0+ ratio*Strain_V_D_D_Pi_Se1_Se2; V_D_D_Delta_Se1_Se2 = 0+ ratio*Strain_V_D_D_Delta_Se1_Se2; V_D_Dstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_D_Dstar_Sigma_Se1_Se2; V_D_Dstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_D_Dstar_Pi_Se1_Se2; V_D_Dstar_Delta_Se1_Se2 = 0+ ratio*Strain_V_D_Dstar_Delta_Se1_Se2; V_D_Dstarstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Se1_Se2; V_D_Dstarstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Se1_Se2; V_D_Dstarstar_Delta_Se1_Se2 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Se1_Se2; V_Dstar_S_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstar_S_Sigma_Se1_Se2; V_Dstar_P_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstar_P_Sigma_Se1_Se2; V_Dstar_P_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstar_P_Pi_Se1_Se2; V_Dstar_Pstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Se1_Se2; V_Dstar_Pstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Se1_Se2; V_Dstar_D_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstar_D_Sigma_Se1_Se2; V_Dstar_D_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstar_D_Pi_Se1_Se2; V_Dstar_D_Delta_Se1_Se2 = 0+ ratio*Strain_V_Dstar_D_Delta_Se1_Se2; V_Dstar_Dstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Se1_Se2; V_Dstar_Dstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Se1_Se2; V_Dstar_Dstar_Delta_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Se1_Se2; V_Dstar_Dstarstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Se1_Se2; V_Dstar_Dstarstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Se1_Se2; V_Dstar_Dstarstar_Delta_Se1_Se2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Se1_Se2; V_Dstarstar_S_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Se1_Se2; V_Dstarstar_P_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Se1_Se2; V_Dstarstar_P_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Se1_Se2; V_Dstarstar_Pstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Se1_Se2; V_Dstarstar_Pstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Se1_Se2; V_Dstarstar_D_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Se1_Se2; V_Dstarstar_D_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Se1_Se2; V_Dstarstar_D_Delta_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Se1_Se2; V_Dstarstar_Dstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Se1_Se2; V_Dstarstar_Dstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Se1_Se2; V_Dstarstar_Dstar_Delta_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Se1_Se2; V_Dstarstar_Dstarstar_Sigma_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Se1_Se2; V_Dstarstar_Dstarstar_Pi_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Se1_Se2; V_Dstarstar_Dstarstar_Delta_Se1_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Se1_Se2; V_S_S_Sigma_Se2_Se1 = 0.001266634842654+ ratio*Strain_V_S_S_Sigma_Se2_Se1; V_S_P_Sigma_Se2_Se1 = 0+ ratio*Strain_V_S_P_Sigma_Se2_Se1; V_S_Pstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_S_Pstar_Sigma_Se2_Se1; V_S_D_Sigma_Se2_Se1 = 0+ ratio*Strain_V_S_D_Sigma_Se2_Se1; V_S_Dstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_S_Dstar_Sigma_Se2_Se1; V_S_Dstarstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Se2_Se1; V_P_S_Sigma_Se2_Se1 = 0+ ratio*Strain_V_P_S_Sigma_Se2_Se1; V_P_P_Sigma_Se2_Se1 = -0.007586700314635+ ratio*Strain_V_P_P_Sigma_Se2_Se1; V_P_P_Pi_Se2_Se1 = 0+ ratio*Strain_V_P_P_Pi_Se2_Se1; V_P_Pstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_P_Pstar_Sigma_Se2_Se1; V_P_Pstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_P_Pstar_Pi_Se2_Se1; V_P_D_Sigma_Se2_Se1 = 0+ ratio*Strain_V_P_D_Sigma_Se2_Se1; V_P_D_Pi_Se2_Se1 = 0+ ratio*Strain_V_P_D_Pi_Se2_Se1; V_P_Dstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_P_Dstar_Sigma_Se2_Se1; V_P_Dstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_P_Dstar_Pi_Se2_Se1; V_P_Dstarstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Se2_Se1; V_P_Dstarstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Se2_Se1; V_Pstar_S_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Pstar_S_Sigma_Se2_Se1; V_Pstar_P_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Pstar_P_Sigma_Se2_Se1; V_Pstar_P_Pi_Se2_Se1 = 0+ ratio*Strain_V_Pstar_P_Pi_Se2_Se1; V_Pstar_Pstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Pstar_Pstar_Sigma_Se2_Se1; V_Pstar_Pstar_Pi_Se2_Se1 = 0.010761069047851+ ratio*Strain_V_Pstar_Pstar_Pi_Se2_Se1; V_Pstar_D_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Pstar_D_Sigma_Se2_Se1; V_Pstar_D_Pi_Se2_Se1 = 0+ ratio*Strain_V_Pstar_D_Pi_Se2_Se1; V_Pstar_Dstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Se2_Se1; V_Pstar_Dstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Se2_Se1; V_Pstar_Dstarstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Se2_Se1; V_Pstar_Dstarstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Se2_Se1; V_D_S_Sigma_Se2_Se1 = 0+ ratio*Strain_V_D_S_Sigma_Se2_Se1; V_D_P_Sigma_Se2_Se1 = 0+ ratio*Strain_V_D_P_Sigma_Se2_Se1; V_D_P_Pi_Se2_Se1 = 0+ ratio*Strain_V_D_P_Pi_Se2_Se1; V_D_Pstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_D_Pstar_Sigma_Se2_Se1; V_D_Pstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_D_Pstar_Pi_Se2_Se1; V_D_D_Sigma_Se2_Se1 = 0+ ratio*Strain_V_D_D_Sigma_Se2_Se1; V_D_D_Pi_Se2_Se1 = 0+ ratio*Strain_V_D_D_Pi_Se2_Se1; V_D_D_Delta_Se2_Se1 = 0+ ratio*Strain_V_D_D_Delta_Se2_Se1; V_D_Dstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_D_Dstar_Sigma_Se2_Se1; V_D_Dstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_D_Dstar_Pi_Se2_Se1; V_D_Dstar_Delta_Se2_Se1 = 0+ ratio*Strain_V_D_Dstar_Delta_Se2_Se1; V_D_Dstarstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Se2_Se1; V_D_Dstarstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Se2_Se1; V_D_Dstarstar_Delta_Se2_Se1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Se2_Se1; V_Dstar_S_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstar_S_Sigma_Se2_Se1; V_Dstar_P_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstar_P_Sigma_Se2_Se1; V_Dstar_P_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstar_P_Pi_Se2_Se1; V_Dstar_Pstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Se2_Se1; V_Dstar_Pstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Se2_Se1; V_Dstar_D_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstar_D_Sigma_Se2_Se1; V_Dstar_D_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstar_D_Pi_Se2_Se1; V_Dstar_D_Delta_Se2_Se1 = 0+ ratio*Strain_V_Dstar_D_Delta_Se2_Se1; V_Dstar_Dstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Se2_Se1; V_Dstar_Dstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Se2_Se1; V_Dstar_Dstar_Delta_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Se2_Se1; V_Dstar_Dstarstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Se2_Se1; V_Dstar_Dstarstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Se2_Se1; V_Dstar_Dstarstar_Delta_Se2_Se1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Se2_Se1; V_Dstarstar_S_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Se2_Se1; V_Dstarstar_P_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Se2_Se1; V_Dstarstar_P_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Se2_Se1; V_Dstarstar_Pstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Se2_Se1; V_Dstarstar_Pstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Se2_Se1; V_Dstarstar_D_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Se2_Se1; V_Dstarstar_D_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Se2_Se1; V_Dstarstar_D_Delta_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Se2_Se1; V_Dstarstar_Dstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Se2_Se1; V_Dstarstar_Dstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Se2_Se1; V_Dstarstar_Dstar_Delta_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Se2_Se1; V_Dstarstar_Dstarstar_Sigma_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Se2_Se1; V_Dstarstar_Dstarstar_Pi_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Se2_Se1; V_Dstarstar_Dstarstar_Delta_Se2_Se1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Se2_Se1; V_S_S_Sigma_Se2_Se3 = -0.791106543587186+ ratio*Strain_V_S_S_Sigma_Se2_Se3; V_S_P_Sigma_Se2_Se3 = 0.011399262758349+ ratio*Strain_V_S_P_Sigma_Se2_Se3; V_S_Pstar_Sigma_Se2_Se3 = 0.004076597255242+ ratio*Strain_V_S_Pstar_Sigma_Se2_Se3; V_S_D_Sigma_Se2_Se3 = 0+ ratio*Strain_V_S_D_Sigma_Se2_Se3; V_S_Dstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_S_Dstar_Sigma_Se2_Se3; V_S_Dstarstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Se2_Se3; V_P_S_Sigma_Se2_Se3 = -0.011399262758349+ ratio*Strain_V_P_S_Sigma_Se2_Se3; V_P_P_Sigma_Se2_Se3 = 0.327366201660056+ ratio*Strain_V_P_P_Sigma_Se2_Se3; V_P_P_Pi_Se2_Se3 = 0+ ratio*Strain_V_P_P_Pi_Se2_Se3; V_P_Pstar_Sigma_Se2_Se3 = -7.208760090989939e-04+ ratio*Strain_V_P_Pstar_Sigma_Se2_Se3; V_P_Pstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_P_Pstar_Pi_Se2_Se3; V_P_D_Sigma_Se2_Se3 = 0+ ratio*Strain_V_P_D_Sigma_Se2_Se3; V_P_D_Pi_Se2_Se3 = 0+ ratio*Strain_V_P_D_Pi_Se2_Se3; V_P_Dstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_P_Dstar_Sigma_Se2_Se3; V_P_Dstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_P_Dstar_Pi_Se2_Se3; V_P_Dstarstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Se2_Se3; V_P_Dstarstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Se2_Se3; V_Pstar_S_Sigma_Se2_Se3 = -0.004076597255242+ ratio*Strain_V_Pstar_S_Sigma_Se2_Se3; V_Pstar_P_Sigma_Se2_Se3 = -7.208760090989939e-04+ ratio*Strain_V_Pstar_P_Sigma_Se2_Se3; V_Pstar_P_Pi_Se2_Se3 = 0+ ratio*Strain_V_Pstar_P_Pi_Se2_Se3; V_Pstar_Pstar_Sigma_Se2_Se3 = 0.069919460569797+ ratio*Strain_V_Pstar_Pstar_Sigma_Se2_Se3; V_Pstar_Pstar_Pi_Se2_Se3 = -0.179754061291585+ ratio*Strain_V_Pstar_Pstar_Pi_Se2_Se3; V_Pstar_D_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Pstar_D_Sigma_Se2_Se3; V_Pstar_D_Pi_Se2_Se3 = 0+ ratio*Strain_V_Pstar_D_Pi_Se2_Se3; V_Pstar_Dstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Se2_Se3; V_Pstar_Dstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Se2_Se3; V_Pstar_Dstarstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Se2_Se3; V_Pstar_Dstarstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Se2_Se3; V_D_S_Sigma_Se2_Se3 = 0+ ratio*Strain_V_D_S_Sigma_Se2_Se3; V_D_P_Sigma_Se2_Se3 = 0+ ratio*Strain_V_D_P_Sigma_Se2_Se3; V_D_P_Pi_Se2_Se3 = 0+ ratio*Strain_V_D_P_Pi_Se2_Se3; V_D_Pstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_D_Pstar_Sigma_Se2_Se3; V_D_Pstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_D_Pstar_Pi_Se2_Se3; V_D_D_Sigma_Se2_Se3 = 0+ ratio*Strain_V_D_D_Sigma_Se2_Se3; V_D_D_Pi_Se2_Se3 = 0+ ratio*Strain_V_D_D_Pi_Se2_Se3; V_D_D_Delta_Se2_Se3 = 0+ ratio*Strain_V_D_D_Delta_Se2_Se3; V_D_Dstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_D_Dstar_Sigma_Se2_Se3; V_D_Dstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_D_Dstar_Pi_Se2_Se3; V_D_Dstar_Delta_Se2_Se3 = 0+ ratio*Strain_V_D_Dstar_Delta_Se2_Se3; V_D_Dstarstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Se2_Se3; V_D_Dstarstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Se2_Se3; V_D_Dstarstar_Delta_Se2_Se3 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Se2_Se3; V_Dstar_S_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstar_S_Sigma_Se2_Se3; V_Dstar_P_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstar_P_Sigma_Se2_Se3; V_Dstar_P_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstar_P_Pi_Se2_Se3; V_Dstar_Pstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Se2_Se3; V_Dstar_Pstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Se2_Se3; V_Dstar_D_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstar_D_Sigma_Se2_Se3; V_Dstar_D_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstar_D_Pi_Se2_Se3; V_Dstar_D_Delta_Se2_Se3 = 0+ ratio*Strain_V_Dstar_D_Delta_Se2_Se3; V_Dstar_Dstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Se2_Se3; V_Dstar_Dstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Se2_Se3; V_Dstar_Dstar_Delta_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Se2_Se3; V_Dstar_Dstarstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Se2_Se3; V_Dstar_Dstarstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Se2_Se3; V_Dstar_Dstarstar_Delta_Se2_Se3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Se2_Se3; V_Dstarstar_S_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Se2_Se3; V_Dstarstar_P_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Se2_Se3; V_Dstarstar_P_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Se2_Se3; V_Dstarstar_Pstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Se2_Se3; V_Dstarstar_Pstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Se2_Se3; V_Dstarstar_D_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Se2_Se3; V_Dstarstar_D_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Se2_Se3; V_Dstarstar_D_Delta_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Se2_Se3; V_Dstarstar_Dstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Se2_Se3; V_Dstarstar_Dstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Se2_Se3; V_Dstarstar_Dstar_Delta_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Se2_Se3; V_Dstarstar_Dstarstar_Sigma_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Se2_Se3; V_Dstarstar_Dstarstar_Pi_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Se2_Se3; V_Dstarstar_Dstarstar_Delta_Se2_Se3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Se2_Se3; V_S_S_Sigma_Se3_Se2 = -0.791106543587186+ ratio*Strain_V_S_S_Sigma_Se3_Se2; V_S_P_Sigma_Se3_Se2 = 0.011399262758349+ ratio*Strain_V_S_P_Sigma_Se3_Se2; V_S_Pstar_Sigma_Se3_Se2 = 0.004076597255242+ ratio*Strain_V_S_Pstar_Sigma_Se3_Se2; V_S_D_Sigma_Se3_Se2 = 0+ ratio*Strain_V_S_D_Sigma_Se3_Se2; V_S_Dstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_S_Dstar_Sigma_Se3_Se2; V_S_Dstarstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Se3_Se2; V_P_S_Sigma_Se3_Se2 = 0.011399262758349+ ratio*Strain_V_P_S_Sigma_Se3_Se2; V_P_P_Sigma_Se3_Se2 = 0.327366201660056+ ratio*Strain_V_P_P_Sigma_Se3_Se2; V_P_P_Pi_Se3_Se2 = 0+ ratio*Strain_V_P_P_Pi_Se3_Se2; V_P_Pstar_Sigma_Se3_Se2 = -7.208760090989939e-04+ ratio*Strain_V_P_Pstar_Sigma_Se3_Se2; V_P_Pstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_P_Pstar_Pi_Se3_Se2; V_P_D_Sigma_Se3_Se2 = 0+ ratio*Strain_V_P_D_Sigma_Se3_Se2; V_P_D_Pi_Se3_Se2 = 0+ ratio*Strain_V_P_D_Pi_Se3_Se2; V_P_Dstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_P_Dstar_Sigma_Se3_Se2; V_P_Dstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_P_Dstar_Pi_Se3_Se2; V_P_Dstarstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Se3_Se2; V_P_Dstarstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Se3_Se2; V_Pstar_S_Sigma_Se3_Se2 = -0.004076597255242+ ratio*Strain_V_Pstar_S_Sigma_Se3_Se2; V_Pstar_P_Sigma_Se3_Se2 = -7.208760090989939e-04+ ratio*Strain_V_Pstar_P_Sigma_Se3_Se2; V_Pstar_P_Pi_Se3_Se2 = 0+ ratio*Strain_V_Pstar_P_Pi_Se3_Se2; V_Pstar_Pstar_Sigma_Se3_Se2 = 0.069919460569797+ ratio*Strain_V_Pstar_Pstar_Sigma_Se3_Se2; V_Pstar_Pstar_Pi_Se3_Se2 = -0.179754061291585+ ratio*Strain_V_Pstar_Pstar_Pi_Se3_Se2; V_Pstar_D_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Pstar_D_Sigma_Se3_Se2; V_Pstar_D_Pi_Se3_Se2 = 0+ ratio*Strain_V_Pstar_D_Pi_Se3_Se2; V_Pstar_Dstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Se3_Se2; V_Pstar_Dstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Se3_Se2; V_Pstar_Dstarstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Se3_Se2; V_Pstar_Dstarstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Se3_Se2; V_D_S_Sigma_Se3_Se2 = 0+ ratio*Strain_V_D_S_Sigma_Se3_Se2; V_D_P_Sigma_Se3_Se2 = 0+ ratio*Strain_V_D_P_Sigma_Se3_Se2; V_D_P_Pi_Se3_Se2 = 0+ ratio*Strain_V_D_P_Pi_Se3_Se2; V_D_Pstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_D_Pstar_Sigma_Se3_Se2; V_D_Pstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_D_Pstar_Pi_Se3_Se2; V_D_D_Sigma_Se3_Se2 = 0+ ratio*Strain_V_D_D_Sigma_Se3_Se2; V_D_D_Pi_Se3_Se2 = 0+ ratio*Strain_V_D_D_Pi_Se3_Se2; V_D_D_Delta_Se3_Se2 = 0+ ratio*Strain_V_D_D_Delta_Se3_Se2; V_D_Dstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_D_Dstar_Sigma_Se3_Se2; V_D_Dstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_D_Dstar_Pi_Se3_Se2; V_D_Dstar_Delta_Se3_Se2 = 0+ ratio*Strain_V_D_Dstar_Delta_Se3_Se2; V_D_Dstarstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Se3_Se2; V_D_Dstarstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Se3_Se2; V_D_Dstarstar_Delta_Se3_Se2 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Se3_Se2; V_Dstar_S_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstar_S_Sigma_Se3_Se2; V_Dstar_P_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstar_P_Sigma_Se3_Se2; V_Dstar_P_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstar_P_Pi_Se3_Se2; V_Dstar_Pstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Se3_Se2; V_Dstar_Pstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Se3_Se2; V_Dstar_D_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstar_D_Sigma_Se3_Se2; V_Dstar_D_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstar_D_Pi_Se3_Se2; V_Dstar_D_Delta_Se3_Se2 = 0+ ratio*Strain_V_Dstar_D_Delta_Se3_Se2; V_Dstar_Dstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Se3_Se2; V_Dstar_Dstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Se3_Se2; V_Dstar_Dstar_Delta_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Se3_Se2; V_Dstar_Dstarstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Se3_Se2; V_Dstar_Dstarstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Se3_Se2; V_Dstar_Dstarstar_Delta_Se3_Se2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Se3_Se2; V_Dstarstar_S_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Se3_Se2; V_Dstarstar_P_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Se3_Se2; V_Dstarstar_P_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Se3_Se2; V_Dstarstar_Pstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Se3_Se2; V_Dstarstar_Pstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Se3_Se2; V_Dstarstar_D_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Se3_Se2; V_Dstarstar_D_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Se3_Se2; V_Dstarstar_D_Delta_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Se3_Se2; V_Dstarstar_Dstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Se3_Se2; V_Dstarstar_Dstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Se3_Se2; V_Dstarstar_Dstar_Delta_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Se3_Se2; V_Dstarstar_Dstarstar_Sigma_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Se3_Se2; V_Dstarstar_Dstarstar_Pi_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Se3_Se2; V_Dstarstar_Dstarstar_Delta_Se3_Se2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Se3_Se2; rule[E_$param$_Se2] = E_$param1$_Se1; rule[E_$param$_Se3] = E_$param1$_Se1; rule[E_$param$_Se4] = E_$param1$_Se1; rule[V_$param$_Se2_Se2] = V_$param1$_Se1_Se1; rule[V_$param$_Se3_Se3] = V_$param1$_Se1_Se1; rule[V_$param$_Se4_Se4] = V_$param1$_Se1_Se1; rule[V_$param$_Se1_Se4] = V_$param1$_Se2_Se3; rule[V_$param$_Se4_Se1] = V_$param1$_Se3_Se2; rule[V_$param$_W_Se2] = V_$param1$_W_Se1; rule[V_$param$_W_Se3] = V_$param1$_W_Se1; rule[V_$param$_W_Se4] = V_$param1$_W_Se1; rule[V_$param$_Se2_W] = V_$param1$_Se1_W; rule[V_$param$_Se3_W] = V_$param1$_Se1_W; rule[V_$param$_Se4_W] = V_$param1$_Se1_W; } // param_set = YaohuaTan; // param_set_ref = "Generated in Purdue by NEMO5 team April 2014 "; group param_YaohuaTan_GGA { E_S_W = 5.398733019973210; E_Dz2_W = 0.566191744744729; E_Dxzstar_W = 1.820195141484030; E_Dyzstar_W = 1.820195141484030; E_Dxystarstar_W = 0.678573332451927; E_Dx2~y2starstar_W = 0.678573332451927; E_Pz_W = 5.347524420353610; E_Pxstar_W = 25.355519873813499; E_Pystar_W = 25.355519873813499; E_S_Se1 = 8.698727280573859; E_Pz_Se1 = 1.748548991815410; E_Pxstar_Se1 = -0.448069256311579; E_Pystar_Se1 = -0.448069256311579; E_Dz2_Se1 = 310; E_Dxzstar_Se1 = 310; E_Dyzstar_Se1 = 310; E_Dxystarstar_Se1 = 3.101000000000000e+02; E_Dx2~y2starstar_Se1 = 3.101000000000000e+02; E_S_Se2 = 8.698727280573859; E_Pz_Se2 = 1.748548991815410; E_Pxstar_Se2 = -0.448069256311579; E_Pystar_Se2 = -0.448069256311579; E_Dz2_Se2 = 310; E_Dxzstar_Se2 = 310; E_Dyzstar_Se2 = 310; E_Dxystarstar_Se2 = 3.101000000000000e+02; E_Dx2~y2starstar_Se2 = 3.101000000000000e+02; E_S_Se3 = 8.698727280573859; E_Pz_Se3 = 1.748548991815410; E_Pxstar_Se3 = -0.448069256311579; E_Pystar_Se3 = -0.448069256311579; E_Dz2_Se3 = 310; E_Dxzstar_Se3 = 310; E_Dyzstar_Se3 = 310; E_Dxystarstar_Se3 = 3.101000000000000e+02; E_Dx2~y2starstar_Se3 = 3.101000000000000e+02; E_S_Se4 = 8.698727280573859; E_Pz_Se4 = 1.748548991815410; E_Pxstar_Se4 = -0.448069256311579; E_Pystar_Se4 = -0.448069256311579; E_Dz2_Se4 = 310; E_Dxzstar_Se4 = 310; E_Dyzstar_Se4 = 310; E_Dxystarstar_Se4 = 3.101000000000000e+02; E_Dx2~y2starstar_Se4 = 3.101000000000000e+02; V_S_S_Sigma_W_Se1 = 9.094893286617680e-04; V_S_P_Sigma_W_Se1 = -2.640260386600530; V_S_Pstar_Sigma_W_Se1 = 1.017391311855860; V_S_D_Sigma_W_Se1 = 0; V_S_Dstar_Sigma_W_Se1 = 0; V_S_Dstarstar_Sigma_W_Se1 = 0; V_P_S_Sigma_W_Se1 = 2.535836489143930; V_P_P_Sigma_W_Se1 = -1.267480591964240; V_P_P_Pi_W_Se1 = 0; V_P_Pstar_Sigma_W_Se1 = -1.728184270326260; V_P_Pstar_Pi_W_Se1 = 0; V_P_D_Sigma_W_Se1 = 0; V_P_D_Pi_W_Se1 = 0; V_P_Dstar_Sigma_W_Se1 = 0; V_P_Dstar_Pi_W_Se1 = 0; V_P_Dstarstar_Sigma_W_Se1 = 0; V_P_Dstarstar_Pi_W_Se1 = 0; V_Pstar_S_Sigma_W_Se1 = -2.892706467153730; V_Pstar_P_Sigma_W_Se1 = 4.768142922756190; V_Pstar_P_Pi_W_Se1 = 0; V_Pstar_Pstar_Sigma_W_Se1 = -4.133675930878650; V_Pstar_Pstar_Pi_W_Se1 = 2.177905604427520; V_Pstar_D_Sigma_W_Se1 = 0; V_Pstar_D_Pi_W_Se1 = 0; V_Pstar_Dstar_Sigma_W_Se1 = 0; V_Pstar_Dstar_Pi_W_Se1 = 0; V_Pstar_Dstarstar_Sigma_W_Se1 = 0; V_Pstar_Dstarstar_Pi_W_Se1 = 0; V_D_S_Sigma_W_Se1 = -7.490754551803480; V_D_P_Sigma_W_Se1 = 0; V_D_P_Pi_W_Se1 = -0.215310779622268; V_D_Pstar_Sigma_W_Se1 = 0; V_D_Pstar_Pi_W_Se1 = 1.928456967444830; V_D_D_Sigma_W_Se1 = 0; V_D_D_Pi_W_Se1 = 0; V_D_D_Delta_W_Se1 = 0; V_D_Dstar_Sigma_W_Se1 = 0; V_D_Dstar_Pi_W_Se1 = 0; V_D_Dstar_Delta_W_Se1 = 0; V_D_Dstarstar_Sigma_W_Se1 = 0; V_D_Dstarstar_Pi_W_Se1 = 0; V_D_Dstarstar_Delta_W_Se1 = 0; V_Dstar_S_Sigma_W_Se1 = 0.004992219813248; V_Dstar_P_Sigma_W_Se1 = 2.571069227603590; V_Dstar_P_Pi_W_Se1 = 0; V_Dstar_Pstar_Sigma_W_Se1 = 2.400891770539900; V_Dstar_Pstar_Pi_W_Se1 = -1.044667928055830; V_Dstar_D_Sigma_W_Se1 = 0; V_Dstar_D_Pi_W_Se1 = 0; V_Dstar_D_Delta_W_Se1 = 0; V_Dstar_Dstar_Sigma_W_Se1 = 0; V_Dstar_Dstar_Pi_W_Se1 = 0; V_Dstar_Dstar_Delta_W_Se1 = 0; V_Dstar_Dstarstar_Sigma_W_Se1 = 0; V_Dstar_Dstarstar_Pi_W_Se1 = 0; V_Dstar_Dstarstar_Delta_W_Se1 = 0; V_Dstarstar_S_Sigma_W_Se1 = 1.334074205290520; V_Dstarstar_P_Sigma_W_Se1 = 2.196555300115770; V_Dstarstar_P_Pi_W_Se1 = 0; V_Dstarstar_Pstar_Sigma_W_Se1 = -2.330750301653710; V_Dstarstar_Pstar_Pi_W_Se1 = 0.931222211746225; V_Dstarstar_D_Sigma_W_Se1 = 0; V_Dstarstar_D_Pi_W_Se1 = 0; V_Dstarstar_D_Delta_W_Se1 = 0; V_Dstarstar_Dstar_Sigma_W_Se1 = 0; V_Dstarstar_Dstar_Pi_W_Se1 = 0; V_Dstarstar_Dstar_Delta_W_Se1 = 0; V_Dstarstar_Dstarstar_Sigma_W_Se1 = 0; V_Dstarstar_Dstarstar_Pi_W_Se1 = 0; V_Dstarstar_Dstarstar_Delta_W_Se1 = 0; V_S_S_Sigma_Se1_W = 9.094893286617680e-04; V_S_P_Sigma_Se1_W = -2.535836489143930; V_S_Pstar_Sigma_Se1_W = 2.892706467153730; V_S_D_Sigma_Se1_W = -7.490754551803480; V_S_Dstar_Sigma_Se1_W = 0.004992219813248; V_S_Dstarstar_Sigma_Se1_W = 1.334074205290520; V_P_S_Sigma_Se1_W = -2.535836489143930; V_P_P_Sigma_Se1_W = -1.267480591964240; V_P_P_Pi_Se1_W = 0; V_P_Pstar_Sigma_Se1_W = 4.768142922756190; V_P_Pstar_Pi_Se1_W = 0; V_P_D_Sigma_Se1_W = 0; V_P_D_Pi_Se1_W = 0.215310779622268; V_P_Dstar_Sigma_Se1_W = -2.571069227603590; V_P_Dstar_Pi_Se1_W = 0; V_P_Dstarstar_Sigma_Se1_W = -2.196555300115770; V_P_Dstarstar_Pi_Se1_W = 0; V_Pstar_S_Sigma_Se1_W = -1.017391311855860; V_Pstar_P_Sigma_Se1_W = -1.728184270326260; V_Pstar_P_Pi_Se1_W = 0; V_Pstar_Pstar_Sigma_Se1_W = -4.133675930878650; V_Pstar_Pstar_Pi_Se1_W = 2.177905604427520; V_Pstar_D_Sigma_Se1_W = 0; V_Pstar_D_Pi_Se1_W = -1.928456967444830; V_Pstar_Dstar_Sigma_Se1_W = -2.400891770539900; V_Pstar_Dstar_Pi_Se1_W = 1.044667928055830; V_Pstar_Dstarstar_Sigma_Se1_W = 2.330750301653710; V_Pstar_Dstarstar_Pi_Se1_W = -0.931222211746225; V_D_S_Sigma_Se1_W = -7.490754551803480; V_D_P_Sigma_Se1_W = 0; V_D_P_Pi_Se1_W = 0; V_D_Pstar_Sigma_Se1_W = 0; V_D_Pstar_Pi_Se1_W = 0; V_D_D_Sigma_Se1_W = 0; V_D_D_Pi_Se1_W = 0; V_D_D_Delta_Se1_W = 0; V_D_Dstar_Sigma_Se1_W = 0; V_D_Dstar_Pi_Se1_W = 0; V_D_Dstar_Delta_Se1_W = 0; V_D_Dstarstar_Sigma_Se1_W = 0; V_D_Dstarstar_Pi_Se1_W = 0; V_D_Dstarstar_Delta_Se1_W = 0; V_Dstar_S_Sigma_Se1_W = 0; V_Dstar_P_Sigma_Se1_W = 0; V_Dstar_P_Pi_Se1_W = 0; V_Dstar_Pstar_Sigma_Se1_W = 0; V_Dstar_Pstar_Pi_Se1_W = 0; V_Dstar_D_Sigma_Se1_W = 0; V_Dstar_D_Pi_Se1_W = 0; V_Dstar_D_Delta_Se1_W = 0; V_Dstar_Dstar_Sigma_Se1_W = 0; V_Dstar_Dstar_Pi_Se1_W = 0; V_Dstar_Dstar_Delta_Se1_W = 0; V_Dstar_Dstarstar_Sigma_Se1_W = 0; V_Dstar_Dstarstar_Pi_Se1_W = 0; V_Dstar_Dstarstar_Delta_Se1_W = 0; V_Dstarstar_S_Sigma_Se1_W = 0; V_Dstarstar_P_Sigma_Se1_W = 0; V_Dstarstar_P_Pi_Se1_W = 0; V_Dstarstar_Pstar_Sigma_Se1_W = 0; V_Dstarstar_Pstar_Pi_Se1_W = 0; V_Dstarstar_D_Sigma_Se1_W = 0; V_Dstarstar_D_Pi_Se1_W = 0; V_Dstarstar_D_Delta_Se1_W = 0; V_Dstarstar_Dstar_Sigma_Se1_W = 0; V_Dstarstar_Dstar_Pi_Se1_W = 0; V_Dstarstar_Dstar_Delta_Se1_W = 0; V_Dstarstar_Dstarstar_Sigma_Se1_W = 0; V_Dstarstar_Dstarstar_Pi_Se1_W = 0; V_Dstarstar_Dstarstar_Delta_Se1_W = 0; V_S_S_Sigma_W_Se2 = 9.094893286617680e-04; V_S_P_Sigma_W_Se2 = -2.640260386600530; V_S_Pstar_Sigma_W_Se2 = 1.017391311855860; V_S_D_Sigma_W_Se2 = 0; V_S_Dstar_Sigma_W_Se2 = 0; V_S_Dstarstar_Sigma_W_Se2 = 0; V_P_S_Sigma_W_Se2 = 2.535836489143930; V_P_P_Sigma_W_Se2 = -1.267480591964240; V_P_P_Pi_W_Se2 = 0; V_P_Pstar_Sigma_W_Se2 = -1.728184270326260; V_P_Pstar_Pi_W_Se2 = 0; V_P_D_Sigma_W_Se2 = 0; V_P_D_Pi_W_Se2 = 0; V_P_Dstar_Sigma_W_Se2 = 0; V_P_Dstar_Pi_W_Se2 = 0; V_P_Dstarstar_Sigma_W_Se2 = 0; V_P_Dstarstar_Pi_W_Se2 = 0; V_Pstar_S_Sigma_W_Se2 = -2.892706467153730; V_Pstar_P_Sigma_W_Se2 = 4.768142922756190; V_Pstar_P_Pi_W_Se2 = 0; V_Pstar_Pstar_Sigma_W_Se2 = -4.133675930878650; V_Pstar_Pstar_Pi_W_Se2 = 2.177905604427520; V_Pstar_D_Sigma_W_Se2 = 0; V_Pstar_D_Pi_W_Se2 = 0; V_Pstar_Dstar_Sigma_W_Se2 = 0; V_Pstar_Dstar_Pi_W_Se2 = 0; V_Pstar_Dstarstar_Sigma_W_Se2 = 0; V_Pstar_Dstarstar_Pi_W_Se2 = 0; V_D_S_Sigma_W_Se2 = -7.490754551803480; V_D_P_Sigma_W_Se2 = 0; V_D_P_Pi_W_Se2 = -0.215310779622268; V_D_Pstar_Sigma_W_Se2 = 0; V_D_Pstar_Pi_W_Se2 = 1.928456967444830; V_D_D_Sigma_W_Se2 = 0; V_D_D_Pi_W_Se2 = 0; V_D_D_Delta_W_Se2 = 0; V_D_Dstar_Sigma_W_Se2 = 0; V_D_Dstar_Pi_W_Se2 = 0; V_D_Dstar_Delta_W_Se2 = 0; V_D_Dstarstar_Sigma_W_Se2 = 0; V_D_Dstarstar_Pi_W_Se2 = 0; V_D_Dstarstar_Delta_W_Se2 = 0; V_Dstar_S_Sigma_W_Se2 = 0.004992219813248; V_Dstar_P_Sigma_W_Se2 = 2.571069227603590; V_Dstar_P_Pi_W_Se2 = 0; V_Dstar_Pstar_Sigma_W_Se2 = 2.400891770539900; V_Dstar_Pstar_Pi_W_Se2 = -1.044667928055830; V_Dstar_D_Sigma_W_Se2 = 0; V_Dstar_D_Pi_W_Se2 = 0; V_Dstar_D_Delta_W_Se2 = 0; V_Dstar_Dstar_Sigma_W_Se2 = 0; V_Dstar_Dstar_Pi_W_Se2 = 0; V_Dstar_Dstar_Delta_W_Se2 = 0; V_Dstar_Dstarstar_Sigma_W_Se2 = 0; V_Dstar_Dstarstar_Pi_W_Se2 = 0; V_Dstar_Dstarstar_Delta_W_Se2 = 0; V_Dstarstar_S_Sigma_W_Se2 = 1.334074205290520; V_Dstarstar_P_Sigma_W_Se2 = 2.196555300115770; V_Dstarstar_P_Pi_W_Se2 = 0; V_Dstarstar_Pstar_Sigma_W_Se2 = -2.330750301653710; V_Dstarstar_Pstar_Pi_W_Se2 = 0.931222211746225; V_Dstarstar_D_Sigma_W_Se2 = 0; V_Dstarstar_D_Pi_W_Se2 = 0; V_Dstarstar_D_Delta_W_Se2 = 0; V_Dstarstar_Dstar_Sigma_W_Se2 = 0; V_Dstarstar_Dstar_Pi_W_Se2 = 0; V_Dstarstar_Dstar_Delta_W_Se2 = 0; V_Dstarstar_Dstarstar_Sigma_W_Se2 = 0; V_Dstarstar_Dstarstar_Pi_W_Se2 = 0; V_Dstarstar_Dstarstar_Delta_W_Se2 = 0; V_S_S_Sigma_Se2_W = 9.094893286617680e-04; V_S_P_Sigma_Se2_W = -2.535836489143930; V_S_Pstar_Sigma_Se2_W = 2.892706467153730; V_S_D_Sigma_Se2_W = -7.490754551803480; V_S_Dstar_Sigma_Se2_W = 0.004992219813248; V_S_Dstarstar_Sigma_Se2_W = 1.334074205290520; V_P_S_Sigma_Se2_W = -2.535836489143930; V_P_P_Sigma_Se2_W = -1.267480591964240; V_P_P_Pi_Se2_W = 0; V_P_Pstar_Sigma_Se2_W = 4.768142922756190; V_P_Pstar_Pi_Se2_W = 0; V_P_D_Sigma_Se2_W = 0; V_P_D_Pi_Se2_W = 0.215310779622268; V_P_Dstar_Sigma_Se2_W = -2.571069227603590; V_P_Dstar_Pi_Se2_W = 0; V_P_Dstarstar_Sigma_Se2_W = -2.196555300115770; V_P_Dstarstar_Pi_Se2_W = 0; V_Pstar_S_Sigma_Se2_W = -1.017391311855860; V_Pstar_P_Sigma_Se2_W = -1.728184270326260; V_Pstar_P_Pi_Se2_W = 0; V_Pstar_Pstar_Sigma_Se2_W = -4.133675930878650; V_Pstar_Pstar_Pi_Se2_W = 2.177905604427520; V_Pstar_D_Sigma_Se2_W = 0; V_Pstar_D_Pi_Se2_W = -1.928456967444830; V_Pstar_Dstar_Sigma_Se2_W = -2.400891770539900; V_Pstar_Dstar_Pi_Se2_W = 1.044667928055830; V_Pstar_Dstarstar_Sigma_Se2_W = 2.330750301653710; V_Pstar_Dstarstar_Pi_Se2_W = -0.931222211746225; V_D_S_Sigma_Se2_W = -7.490754551803480; V_D_P_Sigma_Se2_W = 0; V_D_P_Pi_Se2_W = 0; V_D_Pstar_Sigma_Se2_W = 0; V_D_Pstar_Pi_Se2_W = 0; V_D_D_Sigma_Se2_W = 0; V_D_D_Pi_Se2_W = 0; V_D_D_Delta_Se2_W = 0; V_D_Dstar_Sigma_Se2_W = 0; V_D_Dstar_Pi_Se2_W = 0; V_D_Dstar_Delta_Se2_W = 0; V_D_Dstarstar_Sigma_Se2_W = 0; V_D_Dstarstar_Pi_Se2_W = 0; V_D_Dstarstar_Delta_Se2_W = 0; V_Dstar_S_Sigma_Se2_W = 0; V_Dstar_P_Sigma_Se2_W = 0; V_Dstar_P_Pi_Se2_W = 0; V_Dstar_Pstar_Sigma_Se2_W = 0; V_Dstar_Pstar_Pi_Se2_W = 0; V_Dstar_D_Sigma_Se2_W = 0; V_Dstar_D_Pi_Se2_W = 0; V_Dstar_D_Delta_Se2_W = 0; V_Dstar_Dstar_Sigma_Se2_W = 0; V_Dstar_Dstar_Pi_Se2_W = 0; V_Dstar_Dstar_Delta_Se2_W = 0; V_Dstar_Dstarstar_Sigma_Se2_W = 0; V_Dstar_Dstarstar_Pi_Se2_W = 0; V_Dstar_Dstarstar_Delta_Se2_W = 0; V_Dstarstar_S_Sigma_Se2_W = 0; V_Dstarstar_P_Sigma_Se2_W = 0; V_Dstarstar_P_Pi_Se2_W = 0; V_Dstarstar_Pstar_Sigma_Se2_W = 0; V_Dstarstar_Pstar_Pi_Se2_W = 0; V_Dstarstar_D_Sigma_Se2_W = 0; V_Dstarstar_D_Pi_Se2_W = 0; V_Dstarstar_D_Delta_Se2_W = 0; V_Dstarstar_Dstar_Sigma_Se2_W = 0; V_Dstarstar_Dstar_Pi_Se2_W = 0; V_Dstarstar_Dstar_Delta_Se2_W = 0; V_Dstarstar_Dstarstar_Sigma_Se2_W = 0; V_Dstarstar_Dstarstar_Pi_Se2_W = 0; V_Dstarstar_Dstarstar_Delta_Se2_W = 0; V_S_S_Sigma_W_Se3 = 9.094893286617680e-04; V_S_P_Sigma_W_Se3 = -2.640260386600530; V_S_Pstar_Sigma_W_Se3 = 1.017391311855860; V_S_D_Sigma_W_Se3 = 0; V_S_Dstar_Sigma_W_Se3 = 0; V_S_Dstarstar_Sigma_W_Se3 = 0; V_P_S_Sigma_W_Se3 = 2.535836489143930; V_P_P_Sigma_W_Se3 = -1.267480591964240; V_P_P_Pi_W_Se3 = 0; V_P_Pstar_Sigma_W_Se3 = -1.728184270326260; V_P_Pstar_Pi_W_Se3 = 0; V_P_D_Sigma_W_Se3 = 0; V_P_D_Pi_W_Se3 = 0; V_P_Dstar_Sigma_W_Se3 = 0; V_P_Dstar_Pi_W_Se3 = 0; V_P_Dstarstar_Sigma_W_Se3 = 0; V_P_Dstarstar_Pi_W_Se3 = 0; V_Pstar_S_Sigma_W_Se3 = -2.892706467153730; V_Pstar_P_Sigma_W_Se3 = 4.768142922756190; V_Pstar_P_Pi_W_Se3 = 0; V_Pstar_Pstar_Sigma_W_Se3 = -4.133675930878650; V_Pstar_Pstar_Pi_W_Se3 = 2.177905604427520; V_Pstar_D_Sigma_W_Se3 = 0; V_Pstar_D_Pi_W_Se3 = 0; V_Pstar_Dstar_Sigma_W_Se3 = 0; V_Pstar_Dstar_Pi_W_Se3 = 0; V_Pstar_Dstarstar_Sigma_W_Se3 = 0; V_Pstar_Dstarstar_Pi_W_Se3 = 0; V_D_S_Sigma_W_Se3 = -7.490754551803480; V_D_P_Sigma_W_Se3 = 0; V_D_P_Pi_W_Se3 = -0.215310779622268; V_D_Pstar_Sigma_W_Se3 = 0; V_D_Pstar_Pi_W_Se3 = 1.928456967444830; V_D_D_Sigma_W_Se3 = 0; V_D_D_Pi_W_Se3 = 0; V_D_D_Delta_W_Se3 = 0; V_D_Dstar_Sigma_W_Se3 = 0; V_D_Dstar_Pi_W_Se3 = 0; V_D_Dstar_Delta_W_Se3 = 0; V_D_Dstarstar_Sigma_W_Se3 = 0; V_D_Dstarstar_Pi_W_Se3 = 0; V_D_Dstarstar_Delta_W_Se3 = 0; V_Dstar_S_Sigma_W_Se3 = 0.004992219813248; V_Dstar_P_Sigma_W_Se3 = 2.571069227603590; V_Dstar_P_Pi_W_Se3 = 0; V_Dstar_Pstar_Sigma_W_Se3 = 2.400891770539900; V_Dstar_Pstar_Pi_W_Se3 = -1.044667928055830; V_Dstar_D_Sigma_W_Se3 = 0; V_Dstar_D_Pi_W_Se3 = 0; V_Dstar_D_Delta_W_Se3 = 0; V_Dstar_Dstar_Sigma_W_Se3 = 0; V_Dstar_Dstar_Pi_W_Se3 = 0; V_Dstar_Dstar_Delta_W_Se3 = 0; V_Dstar_Dstarstar_Sigma_W_Se3 = 0; V_Dstar_Dstarstar_Pi_W_Se3 = 0; V_Dstar_Dstarstar_Delta_W_Se3 = 0; V_Dstarstar_S_Sigma_W_Se3 = 1.334074205290520; V_Dstarstar_P_Sigma_W_Se3 = 2.196555300115770; V_Dstarstar_P_Pi_W_Se3 = 0; V_Dstarstar_Pstar_Sigma_W_Se3 = -2.330750301653710; V_Dstarstar_Pstar_Pi_W_Se3 = 0.931222211746225; V_Dstarstar_D_Sigma_W_Se3 = 0; V_Dstarstar_D_Pi_W_Se3 = 0; V_Dstarstar_D_Delta_W_Se3 = 0; V_Dstarstar_Dstar_Sigma_W_Se3 = 0; V_Dstarstar_Dstar_Pi_W_Se3 = 0; V_Dstarstar_Dstar_Delta_W_Se3 = 0; V_Dstarstar_Dstarstar_Sigma_W_Se3 = 0; V_Dstarstar_Dstarstar_Pi_W_Se3 = 0; V_Dstarstar_Dstarstar_Delta_W_Se3 = 0; V_S_S_Sigma_Se3_W = 9.094893286617680e-04; V_S_P_Sigma_Se3_W = -2.535836489143930; V_S_Pstar_Sigma_Se3_W = 2.892706467153730; V_S_D_Sigma_Se3_W = -7.490754551803480; V_S_Dstar_Sigma_Se3_W = 0.004992219813248; V_S_Dstarstar_Sigma_Se3_W = 1.334074205290520; V_P_S_Sigma_Se3_W = -2.535836489143930; V_P_P_Sigma_Se3_W = -1.267480591964240; V_P_P_Pi_Se3_W = 0; V_P_Pstar_Sigma_Se3_W = 4.768142922756190; V_P_Pstar_Pi_Se3_W = 0; V_P_D_Sigma_Se3_W = 0; V_P_D_Pi_Se3_W = 0.215310779622268; V_P_Dstar_Sigma_Se3_W = -2.571069227603590; V_P_Dstar_Pi_Se3_W = 0; V_P_Dstarstar_Sigma_Se3_W = -2.196555300115770; V_P_Dstarstar_Pi_Se3_W = 0; V_Pstar_S_Sigma_Se3_W = -1.017391311855860; V_Pstar_P_Sigma_Se3_W = -1.728184270326260; V_Pstar_P_Pi_Se3_W = 0; V_Pstar_Pstar_Sigma_Se3_W = -4.133675930878650; V_Pstar_Pstar_Pi_Se3_W = 2.177905604427520; V_Pstar_D_Sigma_Se3_W = 0; V_Pstar_D_Pi_Se3_W = -1.928456967444830; V_Pstar_Dstar_Sigma_Se3_W = -2.400891770539900; V_Pstar_Dstar_Pi_Se3_W = 1.044667928055830; V_Pstar_Dstarstar_Sigma_Se3_W = 2.330750301653710; V_Pstar_Dstarstar_Pi_Se3_W = -0.931222211746225; V_D_S_Sigma_Se3_W = -7.490754551803480; V_D_P_Sigma_Se3_W = 0; V_D_P_Pi_Se3_W = 0; V_D_Pstar_Sigma_Se3_W = 0; V_D_Pstar_Pi_Se3_W = 0; V_D_D_Sigma_Se3_W = 0; V_D_D_Pi_Se3_W = 0; V_D_D_Delta_Se3_W = 0; V_D_Dstar_Sigma_Se3_W = 0; V_D_Dstar_Pi_Se3_W = 0; V_D_Dstar_Delta_Se3_W = 0; V_D_Dstarstar_Sigma_Se3_W = 0; V_D_Dstarstar_Pi_Se3_W = 0; V_D_Dstarstar_Delta_Se3_W = 0; V_Dstar_S_Sigma_Se3_W = 0; V_Dstar_P_Sigma_Se3_W = 0; V_Dstar_P_Pi_Se3_W = 0; V_Dstar_Pstar_Sigma_Se3_W = 0; V_Dstar_Pstar_Pi_Se3_W = 0; V_Dstar_D_Sigma_Se3_W = 0; V_Dstar_D_Pi_Se3_W = 0; V_Dstar_D_Delta_Se3_W = 0; V_Dstar_Dstar_Sigma_Se3_W = 0; V_Dstar_Dstar_Pi_Se3_W = 0; V_Dstar_Dstar_Delta_Se3_W = 0; V_Dstar_Dstarstar_Sigma_Se3_W = 0; V_Dstar_Dstarstar_Pi_Se3_W = 0; V_Dstar_Dstarstar_Delta_Se3_W = 0; V_Dstarstar_S_Sigma_Se3_W = 0; V_Dstarstar_P_Sigma_Se3_W = 0; V_Dstarstar_P_Pi_Se3_W = 0; V_Dstarstar_Pstar_Sigma_Se3_W = 0; V_Dstarstar_Pstar_Pi_Se3_W = 0; V_Dstarstar_D_Sigma_Se3_W = 0; V_Dstarstar_D_Pi_Se3_W = 0; V_Dstarstar_D_Delta_Se3_W = 0; V_Dstarstar_Dstar_Sigma_Se3_W = 0; V_Dstarstar_Dstar_Pi_Se3_W = 0; V_Dstarstar_Dstar_Delta_Se3_W = 0; V_Dstarstar_Dstarstar_Sigma_Se3_W = 0; V_Dstarstar_Dstarstar_Pi_Se3_W = 0; V_Dstarstar_Dstarstar_Delta_Se3_W = 0; V_S_S_Sigma_W_Se4 = 9.094893286617680e-04; V_S_P_Sigma_W_Se4 = -2.640260386600530; V_S_Pstar_Sigma_W_Se4 = 1.017391311855860; V_S_D_Sigma_W_Se4 = 0; V_S_Dstar_Sigma_W_Se4 = 0; V_S_Dstarstar_Sigma_W_Se4 = 0; V_P_S_Sigma_W_Se4 = 2.535836489143930; V_P_P_Sigma_W_Se4 = -1.267480591964240; V_P_P_Pi_W_Se4 = 0; V_P_Pstar_Sigma_W_Se4 = -1.728184270326260; V_P_Pstar_Pi_W_Se4 = 0; V_P_D_Sigma_W_Se4 = 0; V_P_D_Pi_W_Se4 = 0; V_P_Dstar_Sigma_W_Se4 = 0; V_P_Dstar_Pi_W_Se4 = 0; V_P_Dstarstar_Sigma_W_Se4 = 0; V_P_Dstarstar_Pi_W_Se4 = 0; V_Pstar_S_Sigma_W_Se4 = -2.892706467153730; V_Pstar_P_Sigma_W_Se4 = 4.768142922756190; V_Pstar_P_Pi_W_Se4 = 0; V_Pstar_Pstar_Sigma_W_Se4 = -4.133675930878650; V_Pstar_Pstar_Pi_W_Se4 = 2.177905604427520; V_Pstar_D_Sigma_W_Se4 = 0; V_Pstar_D_Pi_W_Se4 = 0; V_Pstar_Dstar_Sigma_W_Se4 = 0; V_Pstar_Dstar_Pi_W_Se4 = 0; V_Pstar_Dstarstar_Sigma_W_Se4 = 0; V_Pstar_Dstarstar_Pi_W_Se4 = 0; V_D_S_Sigma_W_Se4 = -7.490754551803480; V_D_P_Sigma_W_Se4 = 0; V_D_P_Pi_W_Se4 = -0.215310779622268; V_D_Pstar_Sigma_W_Se4 = 0; V_D_Pstar_Pi_W_Se4 = 1.928456967444830; V_D_D_Sigma_W_Se4 = 0; V_D_D_Pi_W_Se4 = 0; V_D_D_Delta_W_Se4 = 0; V_D_Dstar_Sigma_W_Se4 = 0; V_D_Dstar_Pi_W_Se4 = 0; V_D_Dstar_Delta_W_Se4 = 0; V_D_Dstarstar_Sigma_W_Se4 = 0; V_D_Dstarstar_Pi_W_Se4 = 0; V_D_Dstarstar_Delta_W_Se4 = 0; V_Dstar_S_Sigma_W_Se4 = 0.004992219813248; V_Dstar_P_Sigma_W_Se4 = 2.571069227603590; V_Dstar_P_Pi_W_Se4 = 0; V_Dstar_Pstar_Sigma_W_Se4 = 2.400891770539900; V_Dstar_Pstar_Pi_W_Se4 = -1.044667928055830; V_Dstar_D_Sigma_W_Se4 = 0; V_Dstar_D_Pi_W_Se4 = 0; V_Dstar_D_Delta_W_Se4 = 0; V_Dstar_Dstar_Sigma_W_Se4 = 0; V_Dstar_Dstar_Pi_W_Se4 = 0; V_Dstar_Dstar_Delta_W_Se4 = 0; V_Dstar_Dstarstar_Sigma_W_Se4 = 0; V_Dstar_Dstarstar_Pi_W_Se4 = 0; V_Dstar_Dstarstar_Delta_W_Se4 = 0; V_Dstarstar_S_Sigma_W_Se4 = 1.334074205290520; V_Dstarstar_P_Sigma_W_Se4 = 2.196555300115770; V_Dstarstar_P_Pi_W_Se4 = 0; V_Dstarstar_Pstar_Sigma_W_Se4 = -2.330750301653710; V_Dstarstar_Pstar_Pi_W_Se4 = 0.931222211746225; V_Dstarstar_D_Sigma_W_Se4 = 0; V_Dstarstar_D_Pi_W_Se4 = 0; V_Dstarstar_D_Delta_W_Se4 = 0; V_Dstarstar_Dstar_Sigma_W_Se4 = 0; V_Dstarstar_Dstar_Pi_W_Se4 = 0; V_Dstarstar_Dstar_Delta_W_Se4 = 0; V_Dstarstar_Dstarstar_Sigma_W_Se4 = 0; V_Dstarstar_Dstarstar_Pi_W_Se4 = 0; V_Dstarstar_Dstarstar_Delta_W_Se4 = 0; V_S_S_Sigma_Se4_W = 9.094893286617680e-04; V_S_P_Sigma_Se4_W = -2.535836489143930; V_S_Pstar_Sigma_Se4_W = 2.892706467153730; V_S_D_Sigma_Se4_W = -7.490754551803480; V_S_Dstar_Sigma_Se4_W = 0.004992219813248; V_S_Dstarstar_Sigma_Se4_W = 1.334074205290520; V_P_S_Sigma_Se4_W = -2.535836489143930; V_P_P_Sigma_Se4_W = -1.267480591964240; V_P_P_Pi_Se4_W = 0; V_P_Pstar_Sigma_Se4_W = 4.768142922756190; V_P_Pstar_Pi_Se4_W = 0; V_P_D_Sigma_Se4_W = 0; V_P_D_Pi_Se4_W = 0.215310779622268; V_P_Dstar_Sigma_Se4_W = -2.571069227603590; V_P_Dstar_Pi_Se4_W = 0; V_P_Dstarstar_Sigma_Se4_W = -2.196555300115770; V_P_Dstarstar_Pi_Se4_W = 0; V_Pstar_S_Sigma_Se4_W = -1.017391311855860; V_Pstar_P_Sigma_Se4_W = -1.728184270326260; V_Pstar_P_Pi_Se4_W = 0; V_Pstar_Pstar_Sigma_Se4_W = -4.133675930878650; V_Pstar_Pstar_Pi_Se4_W = 2.177905604427520; V_Pstar_D_Sigma_Se4_W = 0; V_Pstar_D_Pi_Se4_W = -1.928456967444830; V_Pstar_Dstar_Sigma_Se4_W = -2.400891770539900; V_Pstar_Dstar_Pi_Se4_W = 1.044667928055830; V_Pstar_Dstarstar_Sigma_Se4_W = 2.330750301653710; V_Pstar_Dstarstar_Pi_Se4_W = -0.931222211746225; V_D_S_Sigma_Se4_W = -7.490754551803480; V_D_P_Sigma_Se4_W = 0; V_D_P_Pi_Se4_W = 0; V_D_Pstar_Sigma_Se4_W = 0; V_D_Pstar_Pi_Se4_W = 0; V_D_D_Sigma_Se4_W = 0; V_D_D_Pi_Se4_W = 0; V_D_D_Delta_Se4_W = 0; V_D_Dstar_Sigma_Se4_W = 0; V_D_Dstar_Pi_Se4_W = 0; V_D_Dstar_Delta_Se4_W = 0; V_D_Dstarstar_Sigma_Se4_W = 0; V_D_Dstarstar_Pi_Se4_W = 0; V_D_Dstarstar_Delta_Se4_W = 0; V_Dstar_S_Sigma_Se4_W = 0; V_Dstar_P_Sigma_Se4_W = 0; V_Dstar_P_Pi_Se4_W = 0; V_Dstar_Pstar_Sigma_Se4_W = 0; V_Dstar_Pstar_Pi_Se4_W = 0; V_Dstar_D_Sigma_Se4_W = 0; V_Dstar_D_Pi_Se4_W = 0; V_Dstar_D_Delta_Se4_W = 0; V_Dstar_Dstar_Sigma_Se4_W = 0; V_Dstar_Dstar_Pi_Se4_W = 0; V_Dstar_Dstar_Delta_Se4_W = 0; V_Dstar_Dstarstar_Sigma_Se4_W = 0; V_Dstar_Dstarstar_Pi_Se4_W = 0; V_Dstar_Dstarstar_Delta_Se4_W = 0; V_Dstarstar_S_Sigma_Se4_W = 0; V_Dstarstar_P_Sigma_Se4_W = 0; V_Dstarstar_P_Pi_Se4_W = 0; V_Dstarstar_Pstar_Sigma_Se4_W = 0; V_Dstarstar_Pstar_Pi_Se4_W = 0; V_Dstarstar_D_Sigma_Se4_W = 0; V_Dstarstar_D_Pi_Se4_W = 0; V_Dstarstar_D_Delta_Se4_W = 0; V_Dstarstar_Dstar_Sigma_Se4_W = 0; V_Dstarstar_Dstar_Pi_Se4_W = 0; V_Dstarstar_Dstar_Delta_Se4_W = 0; V_Dstarstar_Dstarstar_Sigma_Se4_W = 0; V_Dstarstar_Dstarstar_Pi_Se4_W = 0; V_Dstarstar_Dstarstar_Delta_Se4_W = 0; V_S_S_Sigma_W_W = 0.019027627475620; V_S_P_Sigma_W_W = 0; V_S_Pstar_Sigma_W_W = -8.429486774460260e-04; V_S_D_Sigma_W_W = -0.001078181292652; V_S_Dstar_Sigma_W_W = 0; V_S_Dstarstar_Sigma_W_W = 0.576322210284180; V_P_S_Sigma_W_W = 0; V_P_P_Sigma_W_W = 0; V_P_P_Pi_W_W = 1.014949778521970; V_P_Pstar_Sigma_W_W = 0; V_P_Pstar_Pi_W_W = 0; V_P_D_Sigma_W_W = 0; V_P_D_Pi_W_W = 0; V_P_Dstar_Sigma_W_W = 0; V_P_Dstar_Pi_W_W = -0.435323233578731; V_P_Dstarstar_Sigma_W_W = 0; V_P_Dstarstar_Pi_W_W = 0; V_Pstar_S_Sigma_W_W = 8.429486774460260e-04; V_Pstar_P_Sigma_W_W = 0; V_Pstar_P_Pi_W_W = 0; V_Pstar_Pstar_Sigma_W_W = -0.272128916670370; V_Pstar_Pstar_Pi_W_W = -5.851514145509770; V_Pstar_D_Sigma_W_W = -2.254603254217460; V_Pstar_D_Pi_W_W = 0; V_Pstar_Dstar_Sigma_W_W = 0; V_Pstar_Dstar_Pi_W_W = 0; V_Pstar_Dstarstar_Sigma_W_W = -1.471662560250220; V_Pstar_Dstarstar_Pi_W_W = 1.545779042773430; V_D_S_Sigma_W_W = -0.001078181292652; V_D_P_Sigma_W_W = 0; V_D_P_Pi_W_W = 0; V_D_Pstar_Sigma_W_W = 2.254603254217460; V_D_Pstar_Pi_W_W = 0; V_D_D_Sigma_W_W = 0; V_D_D_Pi_W_W = 0; V_D_D_Delta_W_W = 0.456142046050104; V_D_Dstar_Sigma_W_W = 0; V_D_Dstar_Pi_W_W = 0; V_D_Dstar_Delta_W_W = 0; V_D_Dstarstar_Sigma_W_W = -0.782585754984819; V_D_Dstarstar_Pi_W_W = 0; V_D_Dstarstar_Delta_W_W = 0; V_Dstar_S_Sigma_W_W = 0; V_Dstar_P_Sigma_W_W = 0; V_Dstar_P_Pi_W_W = 0.435323233578731; V_Dstar_Pstar_Sigma_W_W = 0; V_Dstar_Pstar_Pi_W_W = 0; V_Dstar_D_Sigma_W_W = 0; V_Dstar_D_Pi_W_W = 0; V_Dstar_D_Delta_W_W = 0; V_Dstar_Dstar_Sigma_W_W = 0; V_Dstar_Dstar_Pi_W_W = -0.066523141987451; V_Dstar_Dstar_Delta_W_W = -0.136836795420583; V_Dstar_Dstarstar_Sigma_W_W = 0; V_Dstar_Dstarstar_Pi_W_W = 0; V_Dstar_Dstarstar_Delta_W_W = 0; V_Dstarstar_S_Sigma_W_W = 0.576322210284180; V_Dstarstar_P_Sigma_W_W = 0; V_Dstarstar_P_Pi_W_W = 0; V_Dstarstar_Pstar_Sigma_W_W = 1.471662560250220; V_Dstarstar_Pstar_Pi_W_W = -1.545779042773430; V_Dstarstar_D_Sigma_W_W = -0.782585754984819; V_Dstarstar_D_Pi_W_W = 0; V_Dstarstar_D_Delta_W_W = 0; V_Dstarstar_Dstar_Sigma_W_W = 0; V_Dstarstar_Dstar_Pi_W_W = 0; V_Dstarstar_Dstar_Delta_W_W = 0; V_Dstarstar_Dstarstar_Sigma_W_W = -0.534433434966279; V_Dstarstar_Dstarstar_Pi_W_W = 0.383100025359157; V_Dstarstar_Dstarstar_Delta_W_W = 0; V_S_S_Sigma_Se1_Se1 = -0.024917192241820; V_S_P_Sigma_Se1_Se1 = 0; V_S_Pstar_Sigma_Se1_Se1 = 0.074076900211195; V_S_D_Sigma_Se1_Se1 = 0; V_S_Dstar_Sigma_Se1_Se1 = 0; V_S_Dstarstar_Sigma_Se1_Se1 = 0; V_P_S_Sigma_Se1_Se1 = 0; V_P_P_Sigma_Se1_Se1 = -1.606149464777170; V_P_P_Pi_Se1_Se1 = -0.455560765017305; V_P_Pstar_Sigma_Se1_Se1 = 0; V_P_Pstar_Pi_Se1_Se1 = 0; V_P_D_Sigma_Se1_Se1 = 0; V_P_D_Pi_Se1_Se1 = 0; V_P_Dstar_Sigma_Se1_Se1 = 0; V_P_Dstar_Pi_Se1_Se1 = 0; V_P_Dstarstar_Sigma_Se1_Se1 = 0; V_P_Dstarstar_Pi_Se1_Se1 = 0; V_Pstar_S_Sigma_Se1_Se1 = -0.074076900211195; V_Pstar_P_Sigma_Se1_Se1 = 0; V_Pstar_P_Pi_Se1_Se1 = 0; V_Pstar_Pstar_Sigma_Se1_Se1 = 0.546098890890874; V_Pstar_Pstar_Pi_Se1_Se1 = -0.017754976505428; V_Pstar_D_Sigma_Se1_Se1 = 0; V_Pstar_D_Pi_Se1_Se1 = 0; V_Pstar_Dstar_Sigma_Se1_Se1 = 0; V_Pstar_Dstar_Pi_Se1_Se1 = 0; V_Pstar_Dstarstar_Sigma_Se1_Se1 = 0; V_Pstar_Dstarstar_Pi_Se1_Se1 = 0; V_D_S_Sigma_Se1_Se1 = 0; V_D_P_Sigma_Se1_Se1 = 0; V_D_P_Pi_Se1_Se1 = 0; V_D_Pstar_Sigma_Se1_Se1 = 0; V_D_Pstar_Pi_Se1_Se1 = 0; V_D_D_Sigma_Se1_Se1 = 0; V_D_D_Pi_Se1_Se1 = 0; V_D_D_Delta_Se1_Se1 = 0; V_D_Dstar_Sigma_Se1_Se1 = 0; V_D_Dstar_Pi_Se1_Se1 = 0; V_D_Dstar_Delta_Se1_Se1 = 0; V_D_Dstarstar_Sigma_Se1_Se1 = 0; V_D_Dstarstar_Pi_Se1_Se1 = 0; V_D_Dstarstar_Delta_Se1_Se1 = 0; V_Dstar_S_Sigma_Se1_Se1 = 0; V_Dstar_P_Sigma_Se1_Se1 = 0; V_Dstar_P_Pi_Se1_Se1 = 0; V_Dstar_Pstar_Sigma_Se1_Se1 = 0; V_Dstar_Pstar_Pi_Se1_Se1 = 0; V_Dstar_D_Sigma_Se1_Se1 = 0; V_Dstar_D_Pi_Se1_Se1 = 0; V_Dstar_D_Delta_Se1_Se1 = 0; V_Dstar_Dstar_Sigma_Se1_Se1 = 0; V_Dstar_Dstar_Pi_Se1_Se1 = 0; V_Dstar_Dstar_Delta_Se1_Se1 = 0; V_Dstar_Dstarstar_Sigma_Se1_Se1 = 0; V_Dstar_Dstarstar_Pi_Se1_Se1 = 0; V_Dstar_Dstarstar_Delta_Se1_Se1 = 0; V_Dstarstar_S_Sigma_Se1_Se1 = 0; V_Dstarstar_P_Sigma_Se1_Se1 = 0; V_Dstarstar_P_Pi_Se1_Se1 = 0; V_Dstarstar_Pstar_Sigma_Se1_Se1 = 0; V_Dstarstar_Pstar_Pi_Se1_Se1 = 0; V_Dstarstar_D_Sigma_Se1_Se1 = 0; V_Dstarstar_D_Pi_Se1_Se1 = 0; V_Dstarstar_D_Delta_Se1_Se1 = 0; V_Dstarstar_Dstar_Sigma_Se1_Se1 = 0; V_Dstarstar_Dstar_Pi_Se1_Se1 = 0; V_Dstarstar_Dstar_Delta_Se1_Se1 = 0; V_Dstarstar_Dstarstar_Sigma_Se1_Se1 = 0; V_Dstarstar_Dstarstar_Pi_Se1_Se1 = 0; V_Dstarstar_Dstarstar_Delta_Se1_Se1 = 0; V_S_S_Sigma_Se2_Se2 = -0.024917192241820; V_S_P_Sigma_Se2_Se2 = 0; V_S_Pstar_Sigma_Se2_Se2 = 0.074076900211195; V_S_D_Sigma_Se2_Se2 = 0; V_S_Dstar_Sigma_Se2_Se2 = 0; V_S_Dstarstar_Sigma_Se2_Se2 = 0; V_P_S_Sigma_Se2_Se2 = 0; V_P_P_Sigma_Se2_Se2 = -1.606149464777170; V_P_P_Pi_Se2_Se2 = -0.455560765017305; V_P_Pstar_Sigma_Se2_Se2 = 0; V_P_Pstar_Pi_Se2_Se2 = 0; V_P_D_Sigma_Se2_Se2 = 0; V_P_D_Pi_Se2_Se2 = 0; V_P_Dstar_Sigma_Se2_Se2 = 0; V_P_Dstar_Pi_Se2_Se2 = 0; V_P_Dstarstar_Sigma_Se2_Se2 = 0; V_P_Dstarstar_Pi_Se2_Se2 = 0; V_Pstar_S_Sigma_Se2_Se2 = -0.074076900211195; V_Pstar_P_Sigma_Se2_Se2 = 0; V_Pstar_P_Pi_Se2_Se2 = 0; V_Pstar_Pstar_Sigma_Se2_Se2 = 0.546098890890874; V_Pstar_Pstar_Pi_Se2_Se2 = -0.017754976505428; V_Pstar_D_Sigma_Se2_Se2 = 0; V_Pstar_D_Pi_Se2_Se2 = 0; V_Pstar_Dstar_Sigma_Se2_Se2 = 0; V_Pstar_Dstar_Pi_Se2_Se2 = 0; V_Pstar_Dstarstar_Sigma_Se2_Se2 = 0; V_Pstar_Dstarstar_Pi_Se2_Se2 = 0; V_D_S_Sigma_Se2_Se2 = 0; V_D_P_Sigma_Se2_Se2 = 0; V_D_P_Pi_Se2_Se2 = 0; V_D_Pstar_Sigma_Se2_Se2 = 0; V_D_Pstar_Pi_Se2_Se2 = 0; V_D_D_Sigma_Se2_Se2 = 0; V_D_D_Pi_Se2_Se2 = 0; V_D_D_Delta_Se2_Se2 = 0; V_D_Dstar_Sigma_Se2_Se2 = 0; V_D_Dstar_Pi_Se2_Se2 = 0; V_D_Dstar_Delta_Se2_Se2 = 0; V_D_Dstarstar_Sigma_Se2_Se2 = 0; V_D_Dstarstar_Pi_Se2_Se2 = 0; V_D_Dstarstar_Delta_Se2_Se2 = 0; V_Dstar_S_Sigma_Se2_Se2 = 0; V_Dstar_P_Sigma_Se2_Se2 = 0; V_Dstar_P_Pi_Se2_Se2 = 0; V_Dstar_Pstar_Sigma_Se2_Se2 = 0; V_Dstar_Pstar_Pi_Se2_Se2 = 0; V_Dstar_D_Sigma_Se2_Se2 = 0; V_Dstar_D_Pi_Se2_Se2 = 0; V_Dstar_D_Delta_Se2_Se2 = 0; V_Dstar_Dstar_Sigma_Se2_Se2 = 0; V_Dstar_Dstar_Pi_Se2_Se2 = 0; V_Dstar_Dstar_Delta_Se2_Se2 = 0; V_Dstar_Dstarstar_Sigma_Se2_Se2 = 0; V_Dstar_Dstarstar_Pi_Se2_Se2 = 0; V_Dstar_Dstarstar_Delta_Se2_Se2 = 0; V_Dstarstar_S_Sigma_Se2_Se2 = 0; V_Dstarstar_P_Sigma_Se2_Se2 = 0; V_Dstarstar_P_Pi_Se2_Se2 = 0; V_Dstarstar_Pstar_Sigma_Se2_Se2 = 0; V_Dstarstar_Pstar_Pi_Se2_Se2 = 0; V_Dstarstar_D_Sigma_Se2_Se2 = 0; V_Dstarstar_D_Pi_Se2_Se2 = 0; V_Dstarstar_D_Delta_Se2_Se2 = 0; V_Dstarstar_Dstar_Sigma_Se2_Se2 = 0; V_Dstarstar_Dstar_Pi_Se2_Se2 = 0; V_Dstarstar_Dstar_Delta_Se2_Se2 = 0; V_Dstarstar_Dstarstar_Sigma_Se2_Se2 = 0; V_Dstarstar_Dstarstar_Pi_Se2_Se2 = 0; V_Dstarstar_Dstarstar_Delta_Se2_Se2 = 0; V_S_S_Sigma_Se3_Se3 = -0.024917192241820; V_S_P_Sigma_Se3_Se3 = 0; V_S_Pstar_Sigma_Se3_Se3 = 0.074076900211195; V_S_D_Sigma_Se3_Se3 = 0; V_S_Dstar_Sigma_Se3_Se3 = 0; V_S_Dstarstar_Sigma_Se3_Se3 = 0; V_P_S_Sigma_Se3_Se3 = 0; V_P_P_Sigma_Se3_Se3 = -1.606149464777170; V_P_P_Pi_Se3_Se3 = -0.455560765017305; V_P_Pstar_Sigma_Se3_Se3 = 0; V_P_Pstar_Pi_Se3_Se3 = 0; V_P_D_Sigma_Se3_Se3 = 0; V_P_D_Pi_Se3_Se3 = 0; V_P_Dstar_Sigma_Se3_Se3 = 0; V_P_Dstar_Pi_Se3_Se3 = 0; V_P_Dstarstar_Sigma_Se3_Se3 = 0; V_P_Dstarstar_Pi_Se3_Se3 = 0; V_Pstar_S_Sigma_Se3_Se3 = -0.074076900211195; V_Pstar_P_Sigma_Se3_Se3 = 0; V_Pstar_P_Pi_Se3_Se3 = 0; V_Pstar_Pstar_Sigma_Se3_Se3 = 0.546098890890874; V_Pstar_Pstar_Pi_Se3_Se3 = -0.017754976505428; V_Pstar_D_Sigma_Se3_Se3 = 0; V_Pstar_D_Pi_Se3_Se3 = 0; V_Pstar_Dstar_Sigma_Se3_Se3 = 0; V_Pstar_Dstar_Pi_Se3_Se3 = 0; V_Pstar_Dstarstar_Sigma_Se3_Se3 = 0; V_Pstar_Dstarstar_Pi_Se3_Se3 = 0; V_D_S_Sigma_Se3_Se3 = 0; V_D_P_Sigma_Se3_Se3 = 0; V_D_P_Pi_Se3_Se3 = 0; V_D_Pstar_Sigma_Se3_Se3 = 0; V_D_Pstar_Pi_Se3_Se3 = 0; V_D_D_Sigma_Se3_Se3 = 0; V_D_D_Pi_Se3_Se3 = 0; V_D_D_Delta_Se3_Se3 = 0; V_D_Dstar_Sigma_Se3_Se3 = 0; V_D_Dstar_Pi_Se3_Se3 = 0; V_D_Dstar_Delta_Se3_Se3 = 0; V_D_Dstarstar_Sigma_Se3_Se3 = 0; V_D_Dstarstar_Pi_Se3_Se3 = 0; V_D_Dstarstar_Delta_Se3_Se3 = 0; V_Dstar_S_Sigma_Se3_Se3 = 0; V_Dstar_P_Sigma_Se3_Se3 = 0; V_Dstar_P_Pi_Se3_Se3 = 0; V_Dstar_Pstar_Sigma_Se3_Se3 = 0; V_Dstar_Pstar_Pi_Se3_Se3 = 0; V_Dstar_D_Sigma_Se3_Se3 = 0; V_Dstar_D_Pi_Se3_Se3 = 0; V_Dstar_D_Delta_Se3_Se3 = 0; V_Dstar_Dstar_Sigma_Se3_Se3 = 0; V_Dstar_Dstar_Pi_Se3_Se3 = 0; V_Dstar_Dstar_Delta_Se3_Se3 = 0; V_Dstar_Dstarstar_Sigma_Se3_Se3 = 0; V_Dstar_Dstarstar_Pi_Se3_Se3 = 0; V_Dstar_Dstarstar_Delta_Se3_Se3 = 0; V_Dstarstar_S_Sigma_Se3_Se3 = 0; V_Dstarstar_P_Sigma_Se3_Se3 = 0; V_Dstarstar_P_Pi_Se3_Se3 = 0; V_Dstarstar_Pstar_Sigma_Se3_Se3 = 0; V_Dstarstar_Pstar_Pi_Se3_Se3 = 0; V_Dstarstar_D_Sigma_Se3_Se3 = 0; V_Dstarstar_D_Pi_Se3_Se3 = 0; V_Dstarstar_D_Delta_Se3_Se3 = 0; V_Dstarstar_Dstar_Sigma_Se3_Se3 = 0; V_Dstarstar_Dstar_Pi_Se3_Se3 = 0; V_Dstarstar_Dstar_Delta_Se3_Se3 = 0; V_Dstarstar_Dstarstar_Sigma_Se3_Se3 = 0; V_Dstarstar_Dstarstar_Pi_Se3_Se3 = 0; V_Dstarstar_Dstarstar_Delta_Se3_Se3 = 0; V_S_S_Sigma_Se4_Se4 = -0.024917192241820; V_S_P_Sigma_Se4_Se4 = 0; V_S_Pstar_Sigma_Se4_Se4 = 0.074076900211195; V_S_D_Sigma_Se4_Se4 = 0; V_S_Dstar_Sigma_Se4_Se4 = 0; V_S_Dstarstar_Sigma_Se4_Se4 = 0; V_P_S_Sigma_Se4_Se4 = 0; V_P_P_Sigma_Se4_Se4 = -1.606149464777170; V_P_P_Pi_Se4_Se4 = -0.455560765017305; V_P_Pstar_Sigma_Se4_Se4 = 0; V_P_Pstar_Pi_Se4_Se4 = 0; V_P_D_Sigma_Se4_Se4 = 0; V_P_D_Pi_Se4_Se4 = 0; V_P_Dstar_Sigma_Se4_Se4 = 0; V_P_Dstar_Pi_Se4_Se4 = 0; V_P_Dstarstar_Sigma_Se4_Se4 = 0; V_P_Dstarstar_Pi_Se4_Se4 = 0; V_Pstar_S_Sigma_Se4_Se4 = -0.074076900211195; V_Pstar_P_Sigma_Se4_Se4 = 0; V_Pstar_P_Pi_Se4_Se4 = 0; V_Pstar_Pstar_Sigma_Se4_Se4 = 0.546098890890874; V_Pstar_Pstar_Pi_Se4_Se4 = -0.017754976505428; V_Pstar_D_Sigma_Se4_Se4 = 0; V_Pstar_D_Pi_Se4_Se4 = 0; V_Pstar_Dstar_Sigma_Se4_Se4 = 0; V_Pstar_Dstar_Pi_Se4_Se4 = 0; V_Pstar_Dstarstar_Sigma_Se4_Se4 = 0; V_Pstar_Dstarstar_Pi_Se4_Se4 = 0; V_D_S_Sigma_Se4_Se4 = 0; V_D_P_Sigma_Se4_Se4 = 0; V_D_P_Pi_Se4_Se4 = 0; V_D_Pstar_Sigma_Se4_Se4 = 0; V_D_Pstar_Pi_Se4_Se4 = 0; V_D_D_Sigma_Se4_Se4 = 0; V_D_D_Pi_Se4_Se4 = 0; V_D_D_Delta_Se4_Se4 = 0; V_D_Dstar_Sigma_Se4_Se4 = 0; V_D_Dstar_Pi_Se4_Se4 = 0; V_D_Dstar_Delta_Se4_Se4 = 0; V_D_Dstarstar_Sigma_Se4_Se4 = 0; V_D_Dstarstar_Pi_Se4_Se4 = 0; V_D_Dstarstar_Delta_Se4_Se4 = 0; V_Dstar_S_Sigma_Se4_Se4 = 0; V_Dstar_P_Sigma_Se4_Se4 = 0; V_Dstar_P_Pi_Se4_Se4 = 0; V_Dstar_Pstar_Sigma_Se4_Se4 = 0; V_Dstar_Pstar_Pi_Se4_Se4 = 0; V_Dstar_D_Sigma_Se4_Se4 = 0; V_Dstar_D_Pi_Se4_Se4 = 0; V_Dstar_D_Delta_Se4_Se4 = 0; V_Dstar_Dstar_Sigma_Se4_Se4 = 0; V_Dstar_Dstar_Pi_Se4_Se4 = 0; V_Dstar_Dstar_Delta_Se4_Se4 = 0; V_Dstar_Dstarstar_Sigma_Se4_Se4 = 0; V_Dstar_Dstarstar_Pi_Se4_Se4 = 0; V_Dstar_Dstarstar_Delta_Se4_Se4 = 0; V_Dstarstar_S_Sigma_Se4_Se4 = 0; V_Dstarstar_P_Sigma_Se4_Se4 = 0; V_Dstarstar_P_Pi_Se4_Se4 = 0; V_Dstarstar_Pstar_Sigma_Se4_Se4 = 0; V_Dstarstar_Pstar_Pi_Se4_Se4 = 0; V_Dstarstar_D_Sigma_Se4_Se4 = 0; V_Dstarstar_D_Pi_Se4_Se4 = 0; V_Dstarstar_D_Delta_Se4_Se4 = 0; V_Dstarstar_Dstar_Sigma_Se4_Se4 = 0; V_Dstarstar_Dstar_Pi_Se4_Se4 = 0; V_Dstarstar_Dstar_Delta_Se4_Se4 = 0; V_Dstarstar_Dstarstar_Sigma_Se4_Se4 = 0; V_Dstarstar_Dstarstar_Pi_Se4_Se4 = 0; V_Dstarstar_Dstarstar_Delta_Se4_Se4 = 0; V_S_S_Sigma_Se1_Se2 = 0.001266634814958; V_S_P_Sigma_Se1_Se2 = 0; V_S_Pstar_Sigma_Se1_Se2 = 0; V_S_D_Sigma_Se1_Se2 = 0; V_S_Dstar_Sigma_Se1_Se2 = 0; V_S_Dstarstar_Sigma_Se1_Se2 = 0; V_P_S_Sigma_Se1_Se2 = 0; V_P_P_Sigma_Se1_Se2 = -0.007586700321802; V_P_P_Pi_Se1_Se2 = 0; V_P_Pstar_Sigma_Se1_Se2 = 0; V_P_Pstar_Pi_Se1_Se2 = 0; V_P_D_Sigma_Se1_Se2 = 0; V_P_D_Pi_Se1_Se2 = 0; V_P_Dstar_Sigma_Se1_Se2 = 0; V_P_Dstar_Pi_Se1_Se2 = 0; V_P_Dstarstar_Sigma_Se1_Se2 = 0; V_P_Dstarstar_Pi_Se1_Se2 = 0; V_Pstar_S_Sigma_Se1_Se2 = 0; V_Pstar_P_Sigma_Se1_Se2 = 0; V_Pstar_P_Pi_Se1_Se2 = 0; V_Pstar_Pstar_Sigma_Se1_Se2 = 0; V_Pstar_Pstar_Pi_Se1_Se2 = 0.010761069038934; V_Pstar_D_Sigma_Se1_Se2 = 0; V_Pstar_D_Pi_Se1_Se2 = 0; V_Pstar_Dstar_Sigma_Se1_Se2 = 0; V_Pstar_Dstar_Pi_Se1_Se2 = 0; V_Pstar_Dstarstar_Sigma_Se1_Se2 = 0; V_Pstar_Dstarstar_Pi_Se1_Se2 = 0; V_D_S_Sigma_Se1_Se2 = 0; V_D_P_Sigma_Se1_Se2 = 0; V_D_P_Pi_Se1_Se2 = 0; V_D_Pstar_Sigma_Se1_Se2 = 0; V_D_Pstar_Pi_Se1_Se2 = 0; V_D_D_Sigma_Se1_Se2 = 0; V_D_D_Pi_Se1_Se2 = 0; V_D_D_Delta_Se1_Se2 = 0; V_D_Dstar_Sigma_Se1_Se2 = 0; V_D_Dstar_Pi_Se1_Se2 = 0; V_D_Dstar_Delta_Se1_Se2 = 0; V_D_Dstarstar_Sigma_Se1_Se2 = 0; V_D_Dstarstar_Pi_Se1_Se2 = 0; V_D_Dstarstar_Delta_Se1_Se2 = 0; V_Dstar_S_Sigma_Se1_Se2 = 0; V_Dstar_P_Sigma_Se1_Se2 = 0; V_Dstar_P_Pi_Se1_Se2 = 0; V_Dstar_Pstar_Sigma_Se1_Se2 = 0; V_Dstar_Pstar_Pi_Se1_Se2 = 0; V_Dstar_D_Sigma_Se1_Se2 = 0; V_Dstar_D_Pi_Se1_Se2 = 0; V_Dstar_D_Delta_Se1_Se2 = 0; V_Dstar_Dstar_Sigma_Se1_Se2 = 0; V_Dstar_Dstar_Pi_Se1_Se2 = 0; V_Dstar_Dstar_Delta_Se1_Se2 = 0; V_Dstar_Dstarstar_Sigma_Se1_Se2 = 0; V_Dstar_Dstarstar_Pi_Se1_Se2 = 0; V_Dstar_Dstarstar_Delta_Se1_Se2 = 0; V_Dstarstar_S_Sigma_Se1_Se2 = 0; V_Dstarstar_P_Sigma_Se1_Se2 = 0; V_Dstarstar_P_Pi_Se1_Se2 = 0; V_Dstarstar_Pstar_Sigma_Se1_Se2 = 0; V_Dstarstar_Pstar_Pi_Se1_Se2 = 0; V_Dstarstar_D_Sigma_Se1_Se2 = 0; V_Dstarstar_D_Pi_Se1_Se2 = 0; V_Dstarstar_D_Delta_Se1_Se2 = 0; V_Dstarstar_Dstar_Sigma_Se1_Se2 = 0; V_Dstarstar_Dstar_Pi_Se1_Se2 = 0; V_Dstarstar_Dstar_Delta_Se1_Se2 = 0; V_Dstarstar_Dstarstar_Sigma_Se1_Se2 = 0; V_Dstarstar_Dstarstar_Pi_Se1_Se2 = 0; V_Dstarstar_Dstarstar_Delta_Se1_Se2 = 0; V_S_S_Sigma_Se2_Se1 = 0.001266634814958; V_S_P_Sigma_Se2_Se1 = 0; V_S_Pstar_Sigma_Se2_Se1 = 0; V_S_D_Sigma_Se2_Se1 = 0; V_S_Dstar_Sigma_Se2_Se1 = 0; V_S_Dstarstar_Sigma_Se2_Se1 = 0; V_P_S_Sigma_Se2_Se1 = 0; V_P_P_Sigma_Se2_Se1 = -0.007586700321802; V_P_P_Pi_Se2_Se1 = 0; V_P_Pstar_Sigma_Se2_Se1 = 0; V_P_Pstar_Pi_Se2_Se1 = 0; V_P_D_Sigma_Se2_Se1 = 0; V_P_D_Pi_Se2_Se1 = 0; V_P_Dstar_Sigma_Se2_Se1 = 0; V_P_Dstar_Pi_Se2_Se1 = 0; V_P_Dstarstar_Sigma_Se2_Se1 = 0; V_P_Dstarstar_Pi_Se2_Se1 = 0; V_Pstar_S_Sigma_Se2_Se1 = 0; V_Pstar_P_Sigma_Se2_Se1 = 0; V_Pstar_P_Pi_Se2_Se1 = 0; V_Pstar_Pstar_Sigma_Se2_Se1 = 0; V_Pstar_Pstar_Pi_Se2_Se1 = 0.010761069038934; V_Pstar_D_Sigma_Se2_Se1 = 0; V_Pstar_D_Pi_Se2_Se1 = 0; V_Pstar_Dstar_Sigma_Se2_Se1 = 0; V_Pstar_Dstar_Pi_Se2_Se1 = 0; V_Pstar_Dstarstar_Sigma_Se2_Se1 = 0; V_Pstar_Dstarstar_Pi_Se2_Se1 = 0; V_D_S_Sigma_Se2_Se1 = 0; V_D_P_Sigma_Se2_Se1 = 0; V_D_P_Pi_Se2_Se1 = 0; V_D_Pstar_Sigma_Se2_Se1 = 0; V_D_Pstar_Pi_Se2_Se1 = 0; V_D_D_Sigma_Se2_Se1 = 0; V_D_D_Pi_Se2_Se1 = 0; V_D_D_Delta_Se2_Se1 = 0; V_D_Dstar_Sigma_Se2_Se1 = 0; V_D_Dstar_Pi_Se2_Se1 = 0; V_D_Dstar_Delta_Se2_Se1 = 0; V_D_Dstarstar_Sigma_Se2_Se1 = 0; V_D_Dstarstar_Pi_Se2_Se1 = 0; V_D_Dstarstar_Delta_Se2_Se1 = 0; V_Dstar_S_Sigma_Se2_Se1 = 0; V_Dstar_P_Sigma_Se2_Se1 = 0; V_Dstar_P_Pi_Se2_Se1 = 0; V_Dstar_Pstar_Sigma_Se2_Se1 = 0; V_Dstar_Pstar_Pi_Se2_Se1 = 0; V_Dstar_D_Sigma_Se2_Se1 = 0; V_Dstar_D_Pi_Se2_Se1 = 0; V_Dstar_D_Delta_Se2_Se1 = 0; V_Dstar_Dstar_Sigma_Se2_Se1 = 0; V_Dstar_Dstar_Pi_Se2_Se1 = 0; V_Dstar_Dstar_Delta_Se2_Se1 = 0; V_Dstar_Dstarstar_Sigma_Se2_Se1 = 0; V_Dstar_Dstarstar_Pi_Se2_Se1 = 0; V_Dstar_Dstarstar_Delta_Se2_Se1 = 0; V_Dstarstar_S_Sigma_Se2_Se1 = 0; V_Dstarstar_P_Sigma_Se2_Se1 = 0; V_Dstarstar_P_Pi_Se2_Se1 = 0; V_Dstarstar_Pstar_Sigma_Se2_Se1 = 0; V_Dstarstar_Pstar_Pi_Se2_Se1 = 0; V_Dstarstar_D_Sigma_Se2_Se1 = 0; V_Dstarstar_D_Pi_Se2_Se1 = 0; V_Dstarstar_D_Delta_Se2_Se1 = 0; V_Dstarstar_Dstar_Sigma_Se2_Se1 = 0; V_Dstarstar_Dstar_Pi_Se2_Se1 = 0; V_Dstarstar_Dstar_Delta_Se2_Se1 = 0; V_Dstarstar_Dstarstar_Sigma_Se2_Se1 = 0; V_Dstarstar_Dstarstar_Pi_Se2_Se1 = 0; V_Dstarstar_Dstarstar_Delta_Se2_Se1 = 0; V_S_S_Sigma_Se3_Se4 = 0.001266634814958; V_S_P_Sigma_Se3_Se4 = 0; V_S_Pstar_Sigma_Se3_Se4 = 0; V_S_D_Sigma_Se3_Se4 = 0; V_S_Dstar_Sigma_Se3_Se4 = 0; V_S_Dstarstar_Sigma_Se3_Se4 = 0; V_P_S_Sigma_Se3_Se4 = 0; V_P_P_Sigma_Se3_Se4 = -0.007586700321802; V_P_P_Pi_Se3_Se4 = 0; V_P_Pstar_Sigma_Se3_Se4 = 0; V_P_Pstar_Pi_Se3_Se4 = 0; V_P_D_Sigma_Se3_Se4 = 0; V_P_D_Pi_Se3_Se4 = 0; V_P_Dstar_Sigma_Se3_Se4 = 0; V_P_Dstar_Pi_Se3_Se4 = 0; V_P_Dstarstar_Sigma_Se3_Se4 = 0; V_P_Dstarstar_Pi_Se3_Se4 = 0; V_Pstar_S_Sigma_Se3_Se4 = 0; V_Pstar_P_Sigma_Se3_Se4 = 0; V_Pstar_P_Pi_Se3_Se4 = 0; V_Pstar_Pstar_Sigma_Se3_Se4 = 0; V_Pstar_Pstar_Pi_Se3_Se4 = 0.010761069038934; V_Pstar_D_Sigma_Se3_Se4 = 0; V_Pstar_D_Pi_Se3_Se4 = 0; V_Pstar_Dstar_Sigma_Se3_Se4 = 0; V_Pstar_Dstar_Pi_Se3_Se4 = 0; V_Pstar_Dstarstar_Sigma_Se3_Se4 = 0; V_Pstar_Dstarstar_Pi_Se3_Se4 = 0; V_D_S_Sigma_Se3_Se4 = 0; V_D_P_Sigma_Se3_Se4 = 0; V_D_P_Pi_Se3_Se4 = 0; V_D_Pstar_Sigma_Se3_Se4 = 0; V_D_Pstar_Pi_Se3_Se4 = 0; V_D_D_Sigma_Se3_Se4 = 0; V_D_D_Pi_Se3_Se4 = 0; V_D_D_Delta_Se3_Se4 = 0; V_D_Dstar_Sigma_Se3_Se4 = 0; V_D_Dstar_Pi_Se3_Se4 = 0; V_D_Dstar_Delta_Se3_Se4 = 0; V_D_Dstarstar_Sigma_Se3_Se4 = 0; V_D_Dstarstar_Pi_Se3_Se4 = 0; V_D_Dstarstar_Delta_Se3_Se4 = 0; V_Dstar_S_Sigma_Se3_Se4 = 0; V_Dstar_P_Sigma_Se3_Se4 = 0; V_Dstar_P_Pi_Se3_Se4 = 0; V_Dstar_Pstar_Sigma_Se3_Se4 = 0; V_Dstar_Pstar_Pi_Se3_Se4 = 0; V_Dstar_D_Sigma_Se3_Se4 = 0; V_Dstar_D_Pi_Se3_Se4 = 0; V_Dstar_D_Delta_Se3_Se4 = 0; V_Dstar_Dstar_Sigma_Se3_Se4 = 0; V_Dstar_Dstar_Pi_Se3_Se4 = 0; V_Dstar_Dstar_Delta_Se3_Se4 = 0; V_Dstar_Dstarstar_Sigma_Se3_Se4 = 0; V_Dstar_Dstarstar_Pi_Se3_Se4 = 0; V_Dstar_Dstarstar_Delta_Se3_Se4 = 0; V_Dstarstar_S_Sigma_Se3_Se4 = 0; V_Dstarstar_P_Sigma_Se3_Se4 = 0; V_Dstarstar_P_Pi_Se3_Se4 = 0; V_Dstarstar_Pstar_Sigma_Se3_Se4 = 0; V_Dstarstar_Pstar_Pi_Se3_Se4 = 0; V_Dstarstar_D_Sigma_Se3_Se4 = 0; V_Dstarstar_D_Pi_Se3_Se4 = 0; V_Dstarstar_D_Delta_Se3_Se4 = 0; V_Dstarstar_Dstar_Sigma_Se3_Se4 = 0; V_Dstarstar_Dstar_Pi_Se3_Se4 = 0; V_Dstarstar_Dstar_Delta_Se3_Se4 = 0; V_Dstarstar_Dstarstar_Sigma_Se3_Se4 = 0; V_Dstarstar_Dstarstar_Pi_Se3_Se4 = 0; V_Dstarstar_Dstarstar_Delta_Se3_Se4 = 0; V_S_S_Sigma_Se4_Se3 = 0.001266634814958; V_S_P_Sigma_Se4_Se3 = 0; V_S_Pstar_Sigma_Se4_Se3 = 0; V_S_D_Sigma_Se4_Se3 = 0; V_S_Dstar_Sigma_Se4_Se3 = 0; V_S_Dstarstar_Sigma_Se4_Se3 = 0; V_P_S_Sigma_Se4_Se3 = 0; V_P_P_Sigma_Se4_Se3 = -0.007586700321802; V_P_P_Pi_Se4_Se3 = 0; V_P_Pstar_Sigma_Se4_Se3 = 0; V_P_Pstar_Pi_Se4_Se3 = 0; V_P_D_Sigma_Se4_Se3 = 0; V_P_D_Pi_Se4_Se3 = 0; V_P_Dstar_Sigma_Se4_Se3 = 0; V_P_Dstar_Pi_Se4_Se3 = 0; V_P_Dstarstar_Sigma_Se4_Se3 = 0; V_P_Dstarstar_Pi_Se4_Se3 = 0; V_Pstar_S_Sigma_Se4_Se3 = 0; V_Pstar_P_Sigma_Se4_Se3 = 0; V_Pstar_P_Pi_Se4_Se3 = 0; V_Pstar_Pstar_Sigma_Se4_Se3 = 0; V_Pstar_Pstar_Pi_Se4_Se3 = 0.010761069038934; V_Pstar_D_Sigma_Se4_Se3 = 0; V_Pstar_D_Pi_Se4_Se3 = 0; V_Pstar_Dstar_Sigma_Se4_Se3 = 0; V_Pstar_Dstar_Pi_Se4_Se3 = 0; V_Pstar_Dstarstar_Sigma_Se4_Se3 = 0; V_Pstar_Dstarstar_Pi_Se4_Se3 = 0; V_D_S_Sigma_Se4_Se3 = 0; V_D_P_Sigma_Se4_Se3 = 0; V_D_P_Pi_Se4_Se3 = 0; V_D_Pstar_Sigma_Se4_Se3 = 0; V_D_Pstar_Pi_Se4_Se3 = 0; V_D_D_Sigma_Se4_Se3 = 0; V_D_D_Pi_Se4_Se3 = 0; V_D_D_Delta_Se4_Se3 = 0; V_D_Dstar_Sigma_Se4_Se3 = 0; V_D_Dstar_Pi_Se4_Se3 = 0; V_D_Dstar_Delta_Se4_Se3 = 0; V_D_Dstarstar_Sigma_Se4_Se3 = 0; V_D_Dstarstar_Pi_Se4_Se3 = 0; V_D_Dstarstar_Delta_Se4_Se3 = 0; V_Dstar_S_Sigma_Se4_Se3 = 0; V_Dstar_P_Sigma_Se4_Se3 = 0; V_Dstar_P_Pi_Se4_Se3 = 0; V_Dstar_Pstar_Sigma_Se4_Se3 = 0; V_Dstar_Pstar_Pi_Se4_Se3 = 0; V_Dstar_D_Sigma_Se4_Se3 = 0; V_Dstar_D_Pi_Se4_Se3 = 0; V_Dstar_D_Delta_Se4_Se3 = 0; V_Dstar_Dstar_Sigma_Se4_Se3 = 0; V_Dstar_Dstar_Pi_Se4_Se3 = 0; V_Dstar_Dstar_Delta_Se4_Se3 = 0; V_Dstar_Dstarstar_Sigma_Se4_Se3 = 0; V_Dstar_Dstarstar_Pi_Se4_Se3 = 0; V_Dstar_Dstarstar_Delta_Se4_Se3 = 0; V_Dstarstar_S_Sigma_Se4_Se3 = 0; V_Dstarstar_P_Sigma_Se4_Se3 = 0; V_Dstarstar_P_Pi_Se4_Se3 = 0; V_Dstarstar_Pstar_Sigma_Se4_Se3 = 0; V_Dstarstar_Pstar_Pi_Se4_Se3 = 0; V_Dstarstar_D_Sigma_Se4_Se3 = 0; V_Dstarstar_D_Pi_Se4_Se3 = 0; V_Dstarstar_D_Delta_Se4_Se3 = 0; V_Dstarstar_Dstar_Sigma_Se4_Se3 = 0; V_Dstarstar_Dstar_Pi_Se4_Se3 = 0; V_Dstarstar_Dstar_Delta_Se4_Se3 = 0; V_Dstarstar_Dstarstar_Sigma_Se4_Se3 = 0; V_Dstarstar_Dstarstar_Pi_Se4_Se3 = 0; V_Dstarstar_Dstarstar_Delta_Se4_Se3 = 0; V_S_S_Sigma_Se2_Se3 = -0.791106543602281; V_S_P_Sigma_Se2_Se3 = 0.011399262743254; V_S_Pstar_Sigma_Se2_Se3 = 0.004076597240147; V_S_D_Sigma_Se2_Se3 = 0; V_S_Dstar_Sigma_Se2_Se3 = 0; V_S_Dstarstar_Sigma_Se2_Se3 = 0; V_P_S_Sigma_Se2_Se3 = -0.011399262743254; V_P_P_Sigma_Se2_Se3 = 0.327366201644961; V_P_P_Pi_Se2_Se3 = 0; V_P_Pstar_Sigma_Se2_Se3 = -7.208760241940170e-04; V_P_Pstar_Pi_Se2_Se3 = 0; V_P_D_Sigma_Se2_Se3 = 0; V_P_D_Pi_Se2_Se3 = 0; V_P_Dstar_Sigma_Se2_Se3 = 0; V_P_Dstar_Pi_Se2_Se3 = 0; V_P_Dstarstar_Sigma_Se2_Se3 = 0; V_P_Dstarstar_Pi_Se2_Se3 = 0; V_Pstar_S_Sigma_Se2_Se3 = -0.004076597240147; V_Pstar_P_Sigma_Se2_Se3 = -7.208760241940170e-04; V_Pstar_P_Pi_Se2_Se3 = 0; V_Pstar_Pstar_Sigma_Se2_Se3 = 0.069919460554701; V_Pstar_Pstar_Pi_Se2_Se3 = -0.179754061306680; V_Pstar_D_Sigma_Se2_Se3 = 0; V_Pstar_D_Pi_Se2_Se3 = 0; V_Pstar_Dstar_Sigma_Se2_Se3 = 0; V_Pstar_Dstar_Pi_Se2_Se3 = 0; V_Pstar_Dstarstar_Sigma_Se2_Se3 = 0; V_Pstar_Dstarstar_Pi_Se2_Se3 = 0; V_D_S_Sigma_Se2_Se3 = 0; V_D_P_Sigma_Se2_Se3 = 0; V_D_P_Pi_Se2_Se3 = 0; V_D_Pstar_Sigma_Se2_Se3 = 0; V_D_Pstar_Pi_Se2_Se3 = 0; V_D_D_Sigma_Se2_Se3 = 0; V_D_D_Pi_Se2_Se3 = 0; V_D_D_Delta_Se2_Se3 = 0; V_D_Dstar_Sigma_Se2_Se3 = 0; V_D_Dstar_Pi_Se2_Se3 = 0; V_D_Dstar_Delta_Se2_Se3 = 0; V_D_Dstarstar_Sigma_Se2_Se3 = 0; V_D_Dstarstar_Pi_Se2_Se3 = 0; V_D_Dstarstar_Delta_Se2_Se3 = 0; V_Dstar_S_Sigma_Se2_Se3 = 0; V_Dstar_P_Sigma_Se2_Se3 = 0; V_Dstar_P_Pi_Se2_Se3 = 0; V_Dstar_Pstar_Sigma_Se2_Se3 = 0; V_Dstar_Pstar_Pi_Se2_Se3 = 0; V_Dstar_D_Sigma_Se2_Se3 = 0; V_Dstar_D_Pi_Se2_Se3 = 0; V_Dstar_D_Delta_Se2_Se3 = 0; V_Dstar_Dstar_Sigma_Se2_Se3 = 0; V_Dstar_Dstar_Pi_Se2_Se3 = 0; V_Dstar_Dstar_Delta_Se2_Se3 = 0; V_Dstar_Dstarstar_Sigma_Se2_Se3 = 0; V_Dstar_Dstarstar_Pi_Se2_Se3 = 0; V_Dstar_Dstarstar_Delta_Se2_Se3 = 0; V_Dstarstar_S_Sigma_Se2_Se3 = 0; V_Dstarstar_P_Sigma_Se2_Se3 = 0; V_Dstarstar_P_Pi_Se2_Se3 = 0; V_Dstarstar_Pstar_Sigma_Se2_Se3 = 0; V_Dstarstar_Pstar_Pi_Se2_Se3 = 0; V_Dstarstar_D_Sigma_Se2_Se3 = 0; V_Dstarstar_D_Pi_Se2_Se3 = 0; V_Dstarstar_D_Delta_Se2_Se3 = 0; V_Dstarstar_Dstar_Sigma_Se2_Se3 = 0; V_Dstarstar_Dstar_Pi_Se2_Se3 = 0; V_Dstarstar_Dstar_Delta_Se2_Se3 = 0; V_Dstarstar_Dstarstar_Sigma_Se2_Se3 = 0; V_Dstarstar_Dstarstar_Pi_Se2_Se3 = 0; V_Dstarstar_Dstarstar_Delta_Se2_Se3 = 0; V_S_S_Sigma_Se3_Se2 = -0.791106543602281; V_S_P_Sigma_Se3_Se2 = 0.011399262743254; V_S_Pstar_Sigma_Se3_Se2 = 0.004076597240147; V_S_D_Sigma_Se3_Se2 = 0; V_S_Dstar_Sigma_Se3_Se2 = 0; V_S_Dstarstar_Sigma_Se3_Se2 = 0; V_P_S_Sigma_Se3_Se2 = 0.011399262743254; V_P_P_Sigma_Se3_Se2 = 0.327366201644961; V_P_P_Pi_Se3_Se2 = 0; V_P_Pstar_Sigma_Se3_Se2 = -7.208760241940170e-04; V_P_Pstar_Pi_Se3_Se2 = 0; V_P_D_Sigma_Se3_Se2 = 0; V_P_D_Pi_Se3_Se2 = 0; V_P_Dstar_Sigma_Se3_Se2 = 0; V_P_Dstar_Pi_Se3_Se2 = 0; V_P_Dstarstar_Sigma_Se3_Se2 = 0; V_P_Dstarstar_Pi_Se3_Se2 = 0; V_Pstar_S_Sigma_Se3_Se2 = -0.004076597240147; V_Pstar_P_Sigma_Se3_Se2 = -7.208760241940170e-04; V_Pstar_P_Pi_Se3_Se2 = 0; V_Pstar_Pstar_Sigma_Se3_Se2 = 0.069919460554701; V_Pstar_Pstar_Pi_Se3_Se2 = -0.179754061306680; V_Pstar_D_Sigma_Se3_Se2 = 0; V_Pstar_D_Pi_Se3_Se2 = 0; V_Pstar_Dstar_Sigma_Se3_Se2 = 0; V_Pstar_Dstar_Pi_Se3_Se2 = 0; V_Pstar_Dstarstar_Sigma_Se3_Se2 = 0; V_Pstar_Dstarstar_Pi_Se3_Se2 = 0; V_D_S_Sigma_Se3_Se2 = 0; V_D_P_Sigma_Se3_Se2 = 0; V_D_P_Pi_Se3_Se2 = 0; V_D_Pstar_Sigma_Se3_Se2 = 0; V_D_Pstar_Pi_Se3_Se2 = 0; V_D_D_Sigma_Se3_Se2 = 0; V_D_D_Pi_Se3_Se2 = 0; V_D_D_Delta_Se3_Se2 = 0; V_D_Dstar_Sigma_Se3_Se2 = 0; V_D_Dstar_Pi_Se3_Se2 = 0; V_D_Dstar_Delta_Se3_Se2 = 0; V_D_Dstarstar_Sigma_Se3_Se2 = 0; V_D_Dstarstar_Pi_Se3_Se2 = 0; V_D_Dstarstar_Delta_Se3_Se2 = 0; V_Dstar_S_Sigma_Se3_Se2 = 0; V_Dstar_P_Sigma_Se3_Se2 = 0; V_Dstar_P_Pi_Se3_Se2 = 0; V_Dstar_Pstar_Sigma_Se3_Se2 = 0; V_Dstar_Pstar_Pi_Se3_Se2 = 0; V_Dstar_D_Sigma_Se3_Se2 = 0; V_Dstar_D_Pi_Se3_Se2 = 0; V_Dstar_D_Delta_Se3_Se2 = 0; V_Dstar_Dstar_Sigma_Se3_Se2 = 0; V_Dstar_Dstar_Pi_Se3_Se2 = 0; V_Dstar_Dstar_Delta_Se3_Se2 = 0; V_Dstar_Dstarstar_Sigma_Se3_Se2 = 0; V_Dstar_Dstarstar_Pi_Se3_Se2 = 0; V_Dstar_Dstarstar_Delta_Se3_Se2 = 0; V_Dstarstar_S_Sigma_Se3_Se2 = 0; V_Dstarstar_P_Sigma_Se3_Se2 = 0; V_Dstarstar_P_Pi_Se3_Se2 = 0; V_Dstarstar_Pstar_Sigma_Se3_Se2 = 0; V_Dstarstar_Pstar_Pi_Se3_Se2 = 0; V_Dstarstar_D_Sigma_Se3_Se2 = 0; V_Dstarstar_D_Pi_Se3_Se2 = 0; V_Dstarstar_D_Delta_Se3_Se2 = 0; V_Dstarstar_Dstar_Sigma_Se3_Se2 = 0; V_Dstarstar_Dstar_Pi_Se3_Se2 = 0; V_Dstarstar_Dstar_Delta_Se3_Se2 = 0; V_Dstarstar_Dstarstar_Sigma_Se3_Se2 = 0; V_Dstarstar_Dstarstar_Pi_Se3_Se2 = 0; V_Dstarstar_Dstarstar_Delta_Se3_Se2 = 0; V_S_S_Sigma_Se1_Se4 = -0.791106543602281; V_S_P_Sigma_Se1_Se4 = 0.011399262743254; V_S_Pstar_Sigma_Se1_Se4 = 0.004076597240147; V_S_D_Sigma_Se1_Se4 = 0; V_S_Dstar_Sigma_Se1_Se4 = 0; V_S_Dstarstar_Sigma_Se1_Se4 = 0; V_P_S_Sigma_Se1_Se4 = -0.011399262743254; V_P_P_Sigma_Se1_Se4 = 0.327366201644961; V_P_P_Pi_Se1_Se4 = 0; V_P_Pstar_Sigma_Se1_Se4 = -7.208760241940170e-04; V_P_Pstar_Pi_Se1_Se4 = 0; V_P_D_Sigma_Se1_Se4 = 0; V_P_D_Pi_Se1_Se4 = 0; V_P_Dstar_Sigma_Se1_Se4 = 0; V_P_Dstar_Pi_Se1_Se4 = 0; V_P_Dstarstar_Sigma_Se1_Se4 = 0; V_P_Dstarstar_Pi_Se1_Se4 = 0; V_Pstar_S_Sigma_Se1_Se4 = -0.004076597240147; V_Pstar_P_Sigma_Se1_Se4 = -7.208760241940170e-04; V_Pstar_P_Pi_Se1_Se4 = 0; V_Pstar_Pstar_Sigma_Se1_Se4 = 0.069919460554701; V_Pstar_Pstar_Pi_Se1_Se4 = -0.179754061306680; V_Pstar_D_Sigma_Se1_Se4 = 0; V_Pstar_D_Pi_Se1_Se4 = 0; V_Pstar_Dstar_Sigma_Se1_Se4 = 0; V_Pstar_Dstar_Pi_Se1_Se4 = 0; V_Pstar_Dstarstar_Sigma_Se1_Se4 = 0; V_Pstar_Dstarstar_Pi_Se1_Se4 = 0; V_D_S_Sigma_Se1_Se4 = 0; V_D_P_Sigma_Se1_Se4 = 0; V_D_P_Pi_Se1_Se4 = 0; V_D_Pstar_Sigma_Se1_Se4 = 0; V_D_Pstar_Pi_Se1_Se4 = 0; V_D_D_Sigma_Se1_Se4 = 0; V_D_D_Pi_Se1_Se4 = 0; V_D_D_Delta_Se1_Se4 = 0; V_D_Dstar_Sigma_Se1_Se4 = 0; V_D_Dstar_Pi_Se1_Se4 = 0; V_D_Dstar_Delta_Se1_Se4 = 0; V_D_Dstarstar_Sigma_Se1_Se4 = 0; V_D_Dstarstar_Pi_Se1_Se4 = 0; V_D_Dstarstar_Delta_Se1_Se4 = 0; V_Dstar_S_Sigma_Se1_Se4 = 0; V_Dstar_P_Sigma_Se1_Se4 = 0; V_Dstar_P_Pi_Se1_Se4 = 0; V_Dstar_Pstar_Sigma_Se1_Se4 = 0; V_Dstar_Pstar_Pi_Se1_Se4 = 0; V_Dstar_D_Sigma_Se1_Se4 = 0; V_Dstar_D_Pi_Se1_Se4 = 0; V_Dstar_D_Delta_Se1_Se4 = 0; V_Dstar_Dstar_Sigma_Se1_Se4 = 0; V_Dstar_Dstar_Pi_Se1_Se4 = 0; V_Dstar_Dstar_Delta_Se1_Se4 = 0; V_Dstar_Dstarstar_Sigma_Se1_Se4 = 0; V_Dstar_Dstarstar_Pi_Se1_Se4 = 0; V_Dstar_Dstarstar_Delta_Se1_Se4 = 0; V_Dstarstar_S_Sigma_Se1_Se4 = 0; V_Dstarstar_P_Sigma_Se1_Se4 = 0; V_Dstarstar_P_Pi_Se1_Se4 = 0; V_Dstarstar_Pstar_Sigma_Se1_Se4 = 0; V_Dstarstar_Pstar_Pi_Se1_Se4 = 0; V_Dstarstar_D_Sigma_Se1_Se4 = 0; V_Dstarstar_D_Pi_Se1_Se4 = 0; V_Dstarstar_D_Delta_Se1_Se4 = 0; V_Dstarstar_Dstar_Sigma_Se1_Se4 = 0; V_Dstarstar_Dstar_Pi_Se1_Se4 = 0; V_Dstarstar_Dstar_Delta_Se1_Se4 = 0; V_Dstarstar_Dstarstar_Sigma_Se1_Se4 = 0; V_Dstarstar_Dstarstar_Pi_Se1_Se4 = 0; V_Dstarstar_Dstarstar_Delta_Se1_Se4 = 0; V_S_S_Sigma_Se4_Se1 = -0.791106543602281; V_S_P_Sigma_Se4_Se1 = 0.011399262743254; V_S_Pstar_Sigma_Se4_Se1 = 0.004076597240147; V_S_D_Sigma_Se4_Se1 = 0; V_S_Dstar_Sigma_Se4_Se1 = 0; V_S_Dstarstar_Sigma_Se4_Se1 = 0; V_P_S_Sigma_Se4_Se1 = 0.011399262743254; V_P_P_Sigma_Se4_Se1 = 0.327366201644961; V_P_P_Pi_Se4_Se1 = 0; V_P_Pstar_Sigma_Se4_Se1 = -7.208760241940170e-04; V_P_Pstar_Pi_Se4_Se1 = 0; V_P_D_Sigma_Se4_Se1 = 0; V_P_D_Pi_Se4_Se1 = 0; V_P_Dstar_Sigma_Se4_Se1 = 0; V_P_Dstar_Pi_Se4_Se1 = 0; V_P_Dstarstar_Sigma_Se4_Se1 = 0; V_P_Dstarstar_Pi_Se4_Se1 = 0; V_Pstar_S_Sigma_Se4_Se1 = -0.004076597240147; V_Pstar_P_Sigma_Se4_Se1 = -7.208760241940170e-04; V_Pstar_P_Pi_Se4_Se1 = 0; V_Pstar_Pstar_Sigma_Se4_Se1 = 0.069919460554701; V_Pstar_Pstar_Pi_Se4_Se1 = -0.179754061306680; V_Pstar_D_Sigma_Se4_Se1 = 0; V_Pstar_D_Pi_Se4_Se1 = 0; V_Pstar_Dstar_Sigma_Se4_Se1 = 0; V_Pstar_Dstar_Pi_Se4_Se1 = 0; V_Pstar_Dstarstar_Sigma_Se4_Se1 = 0; V_Pstar_Dstarstar_Pi_Se4_Se1 = 0; V_D_S_Sigma_Se4_Se1 = 0; V_D_P_Sigma_Se4_Se1 = 0; V_D_P_Pi_Se4_Se1 = 0; V_D_Pstar_Sigma_Se4_Se1 = 0; V_D_Pstar_Pi_Se4_Se1 = 0; V_D_D_Sigma_Se4_Se1 = 0; V_D_D_Pi_Se4_Se1 = 0; V_D_D_Delta_Se4_Se1 = 0; V_D_Dstar_Sigma_Se4_Se1 = 0; V_D_Dstar_Pi_Se4_Se1 = 0; V_D_Dstar_Delta_Se4_Se1 = 0; V_D_Dstarstar_Sigma_Se4_Se1 = 0; V_D_Dstarstar_Pi_Se4_Se1 = 0; V_D_Dstarstar_Delta_Se4_Se1 = 0; V_Dstar_S_Sigma_Se4_Se1 = 0; V_Dstar_P_Sigma_Se4_Se1 = 0; V_Dstar_P_Pi_Se4_Se1 = 0; V_Dstar_Pstar_Sigma_Se4_Se1 = 0; V_Dstar_Pstar_Pi_Se4_Se1 = 0; V_Dstar_D_Sigma_Se4_Se1 = 0; V_Dstar_D_Pi_Se4_Se1 = 0; V_Dstar_D_Delta_Se4_Se1 = 0; V_Dstar_Dstar_Sigma_Se4_Se1 = 0; V_Dstar_Dstar_Pi_Se4_Se1 = 0; V_Dstar_Dstar_Delta_Se4_Se1 = 0; V_Dstar_Dstarstar_Sigma_Se4_Se1 = 0; V_Dstar_Dstarstar_Pi_Se4_Se1 = 0; V_Dstar_Dstarstar_Delta_Se4_Se1 = 0; V_Dstarstar_S_Sigma_Se4_Se1 = 0; V_Dstarstar_P_Sigma_Se4_Se1 = 0; V_Dstarstar_P_Pi_Se4_Se1 = 0; V_Dstarstar_Pstar_Sigma_Se4_Se1 = 0; V_Dstarstar_Pstar_Pi_Se4_Se1 = 0; V_Dstarstar_D_Sigma_Se4_Se1 = 0; V_Dstarstar_D_Pi_Se4_Se1 = 0; V_Dstarstar_D_Delta_Se4_Se1 = 0; V_Dstarstar_Dstar_Sigma_Se4_Se1 = 0; V_Dstarstar_Dstar_Pi_Se4_Se1 = 0; V_Dstarstar_Dstar_Delta_Se4_Se1 = 0; V_Dstarstar_Dstarstar_Sigma_Se4_Se1 = 0; V_Dstarstar_Dstarstar_Pi_Se4_Se1 = 0; V_Dstarstar_Dstarstar_Delta_Se4_Se1 = 0; } } group MoS2_SO{ group param_YaohuaTan_GGA{ VBO = 0.0; SO_S_W = 0.0; SO_D_W = 0.227925734445920;//0.170438141991621; SO_Dstar_W = 0.227925734445920;//0.170438141991621; SO_Dstarstar_W = 0.227925734445920;//0.170438141991621; SO_P_W = 0.0 ; SO_Pstar_W = 0.0 ; SO_S_Se1 = 0.0; SO_D_Se1 = 0.0; SO_Dstar_Se1 = 0.0; SO_Dstarstar_Se1 = 0.0; SO_P_Se1 = 0.114203282768072;// -0.050216804174539 ; SO_Pstar_Se1 = 0.114203282768072;// -0.050216804174539 ; SO_S_Se2 = 0.0; SO_D_Se2 = 0.0; SO_Dstar_Se2 = 0.0; SO_Dstarstar_Se2 = 0.0; SO_P_Se2 = 0.114203282768072;// -0.050216804174539 ; SO_Pstar_Se2 = 0.114203282768072;// -0.050216804174539 ; SO_S_Se3 = 0.0; SO_D_Se3 = 0.0; SO_Dstar_Se3 = 0.0; SO_Dstarstar_Se3 = 0.0; SO_P_Se3 = 0.114203282768072;// -0.050216804174539 ; SO_Pstar_Se3 = 0.114203282768072;// -0.050216804174539 ; SO_S_Se4 = 0.0; SO_D_Se4 = 0.0; SO_Dstar_Se4 = 0.0; SO_Dstarstar_Se4 = 0.0; SO_P_Se4 = 0.114203282768072;// -0.050216804174539 ; SO_Pstar_Se4 = 0.114203282768072;// -0.050216804174539 ; rule[$param$] = WSe2:Bands:TB:MoS2:param_YaohuaTan_GGA:$param1$; } } } } } group MoTe2 { group Lattice { cation = Mo; anion = Te; anion1 = Te; anion2 = Te; anion3 = Te; anion4 = Te; a_dichalcogenide = 0.355; a_dichalcogenide_ref = " "; c_dichalcogenide = 1.448; c_dichalcogenide_ref = " "; u_dichalcogenide = 0.362; u_dichalcogenide_ref = " "; a_lattice = 0.355; a_lattice_ref = "1992???"; coordination_sphere_radius = 0.36; epsilon_dc = 7; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; cos_angel_Te1_Mo_Mo = 0.117133241080666; cos_angel_Te2_Mo_Mo = 0.117133241080666; cos_angel_Mo_Te1_Te1 = 0.117133241080666; cos_angel_Mo_Te2_Te2 = 0.117133241080666; cos_angel_Mo_Te1_Te2 = 0.177155678559112; cos_angel_Mo_Te2_Te1 = 0.177155678559112; epsilon_dc_c = 4;// temp value epsilon_dc_a = 7;// temp value strain_beta_Mo_Te_Te = 8.77358190712151; strain_beta_Te_Mo_Mo = 8.77358190712151; bond_length_Mo_Te = 0.23931;// .2383; bond_length_Te_Mo = 0.23931;//.2383; bond_length_Te_Te = 0.318;//.189; bond_length_Mo_Mo = 0.318;//.189; ideal_bond_length_Mo_Te = 0.23931;//.2383; ideal_bond_length_Te_Mo = 0.23931;//.2383; ideal_bond_length_Te_Te = 0.318;//.189; ideal_bond_length_Mo_Mo = 0.318;//.189; Te_mass = 32.065; Mo_mass = 95.94; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // extremal CB and VB VBO = 0.0; Ev = -.6+ VBO;// 0.3 Ec = +.9+ VBO;// 3.0 + VBO; Ec_ref = "definition"; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; electron_affinity = 4.05; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); // heavy holes Ev_hh = 0.0; ml_hh = 0.49; mt_hh = 0.49; a_def_hh = 2.46; // light holes Ev_lh = 0.0; ml_lh = 0.16; mt_lh = 0.16; // split-off band Ev_so = -0.04; ml_so = 0.24; mt_so = 0.24; // CB at Gamma-point Eg_Gamma = 3.42; Ec_Gamma = Eg_Gamma; ml_Gamma = 1.0; mt_Gamma = 1.0; a_def_Gamma = 1.98; // CB at L-point Eg_L = 2.04; Ec_L = Eg_L; ml_L = 1.0; mt_L = 1.0; a_def_L = 0.0; // CB at X-point Eg_X = 1.17-4.73E-4*Phys:Tkel*Phys:Tkel/(636+Phys:Tkel); Ec_X = Eg_X; ml_X = 0.98; mt_X = 0.19; a_def_X = 4.18; m_2d_dos_L_1 = (ml_X*mt_X)^0.5;// degen = 4 m_2d_dos_L_2 = mt_X;// degen = 2 } group TB { group MoS2 { group param_strain_GGA_YaohuaTan{ param_new = "param_strain_GGA_YaohuaTan"; param_notice = "use a_dichalcogenide = 0.355;c_dichalcogenide = 1.448;u_dichalcogenide = 0.362;"; VBO = 0; a_dichalcogenide = 0.355; u_dichalcogenide = 0.362; c_dichalcogenide = 1.448; ratio = ( (MoTe2:Lattice:u_dichalcogenide)/(MoTe2:Lattice:a_dichalcogenide) - u_dichalcogenide/a_dichalcogenide) / (u_dichalcogenide/a_dichalcogenide); Strain_E_S_Mo = 0.919990447016443; Strain_E_Dz2_Mo = 2.329477085819790; Strain_E_Dxzstar_Mo = 1.116266979266250; Strain_E_Dyzstar_Mo = 1.116266979266250; Strain_E_Dxystarstar_Mo = -0.611839400350682; Strain_E_Dx2~y2starstar_Mo = -0.611839400350682; Strain_E_Pz_Mo = 1.138498898335590; Strain_E_Pxstar_Mo = 1.057495746970060; Strain_E_Pystar_Mo = 1.057495746970060; Strain_E_S_Te1 = 2.123897802656110; Strain_E_Pz_Te1 = 0.717321321457709; Strain_E_Pxstar_Te1 = 0.208863515611519; Strain_E_Pystar_Te1 = 0.208863515611519; Strain_E_Dz2_Te1 = 0; Strain_E_Dxzstar_Te1 = 0; Strain_E_Dyzstar_Te1 = 0; Strain_E_Dxystarstar_Te1 = 0; Strain_E_Dx2~y2starstar_Te1 = 0; Strain_V_S_S_Sigma_Mo_Te1 = 1.766352256474280; Strain_V_S_P_Sigma_Mo_Te1 = 0.517290359310820; Strain_V_S_Pstar_Sigma_Mo_Te1 = -0.137445896152514; Strain_V_S_D_Sigma_Mo_Te1 = 0; Strain_V_S_Dstar_Sigma_Mo_Te1 = 0; Strain_V_S_Dstarstar_Sigma_Mo_Te1 = 0; Strain_V_P_S_Sigma_Mo_Te1 = 0.760764448185416; Strain_V_P_P_Sigma_Mo_Te1 = 0.569131783083389; Strain_V_P_P_Pi_Mo_Te1 = 0; Strain_V_P_Pstar_Sigma_Mo_Te1 = 0.342539079760673; Strain_V_P_Pstar_Pi_Mo_Te1 = 0; Strain_V_P_D_Sigma_Mo_Te1 = 0; Strain_V_P_D_Pi_Mo_Te1 = 0; Strain_V_P_Dstar_Sigma_Mo_Te1 = 0; Strain_V_P_Dstar_Pi_Mo_Te1 = 0; Strain_V_P_Dstarstar_Sigma_Mo_Te1 = 0; Strain_V_P_Dstarstar_Pi_Mo_Te1 = 0; Strain_V_Pstar_S_Sigma_Mo_Te1 = 2.446661699610600; Strain_V_Pstar_P_Sigma_Mo_Te1 = 0.522740359016330; Strain_V_Pstar_P_Pi_Mo_Te1 = 0; Strain_V_Pstar_Pstar_Sigma_Mo_Te1 = 1.077190474601670; Strain_V_Pstar_Pstar_Pi_Mo_Te1 = 0.700809495632009; Strain_V_Pstar_D_Sigma_Mo_Te1 = 0; Strain_V_Pstar_D_Pi_Mo_Te1 = 0; Strain_V_Pstar_Dstar_Sigma_Mo_Te1 = 0; Strain_V_Pstar_Dstar_Pi_Mo_Te1 = 0; Strain_V_Pstar_Dstarstar_Sigma_Mo_Te1 = 0; Strain_V_Pstar_Dstarstar_Pi_Mo_Te1 = 0; Strain_V_D_S_Sigma_Mo_Te1 = 1.901145166182430; Strain_V_D_P_Sigma_Mo_Te1 = 0; Strain_V_D_P_Pi_Mo_Te1 = 1.171275955192720; Strain_V_D_Pstar_Sigma_Mo_Te1 = 0; Strain_V_D_Pstar_Pi_Mo_Te1 = 3.147322822240670; Strain_V_D_D_Sigma_Mo_Te1 = 0; Strain_V_D_D_Pi_Mo_Te1 = 0; Strain_V_D_D_Delta_Mo_Te1 = 0; Strain_V_D_Dstar_Sigma_Mo_Te1 = 0; Strain_V_D_Dstar_Pi_Mo_Te1 = 0; Strain_V_D_Dstar_Delta_Mo_Te1 = 0; Strain_V_D_Dstarstar_Sigma_Mo_Te1 = 0; Strain_V_D_Dstarstar_Pi_Mo_Te1 = 0; Strain_V_D_Dstarstar_Delta_Mo_Te1 = 0; Strain_V_Dstar_S_Sigma_Mo_Te1 = 0.801777024553151; Strain_V_Dstar_P_Sigma_Mo_Te1 = 2.218618392774620; Strain_V_Dstar_P_Pi_Mo_Te1 = 0; Strain_V_Dstar_Pstar_Sigma_Mo_Te1 = 2.468443086090170; Strain_V_Dstar_Pstar_Pi_Mo_Te1 = 0.026683447388732; Strain_V_Dstar_D_Sigma_Mo_Te1 = 0; Strain_V_Dstar_D_Pi_Mo_Te1 = 0; Strain_V_Dstar_D_Delta_Mo_Te1 = 0; Strain_V_Dstar_Dstar_Sigma_Mo_Te1 = 0; Strain_V_Dstar_Dstar_Pi_Mo_Te1 = 0; Strain_V_Dstar_Dstar_Delta_Mo_Te1 = 0; Strain_V_Dstar_Dstarstar_Sigma_Mo_Te1 = 0; Strain_V_Dstar_Dstarstar_Pi_Mo_Te1 = 0; Strain_V_Dstar_Dstarstar_Delta_Mo_Te1 = 0; Strain_V_Dstarstar_S_Sigma_Mo_Te1 = 1.779776029282600; Strain_V_Dstarstar_P_Sigma_Mo_Te1 = 0.495400642030719; Strain_V_Dstarstar_P_Pi_Mo_Te1 = 0; Strain_V_Dstarstar_Pstar_Sigma_Mo_Te1 = -1.401171973192840; Strain_V_Dstarstar_Pstar_Pi_Mo_Te1 = 1.118442782729570; Strain_V_Dstarstar_D_Sigma_Mo_Te1 = 0; Strain_V_Dstarstar_D_Pi_Mo_Te1 = 0; Strain_V_Dstarstar_D_Delta_Mo_Te1 = 0; Strain_V_Dstarstar_Dstar_Sigma_Mo_Te1 = 0; Strain_V_Dstarstar_Dstar_Pi_Mo_Te1 = 0; Strain_V_Dstarstar_Dstar_Delta_Mo_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Mo_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Mo_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Mo_Te1 = 0; Strain_V_S_S_Sigma_Te1_Mo = 1.766352256474280; Strain_V_S_P_Sigma_Te1_Mo = -0.760764448185416; Strain_V_S_Pstar_Sigma_Te1_Mo = -2.446661699610600; Strain_V_S_D_Sigma_Te1_Mo = 1.901145166182430; Strain_V_S_Dstar_Sigma_Te1_Mo = 0.801777024553151; Strain_V_S_Dstarstar_Sigma_Te1_Mo = 1.779776029282600; Strain_V_P_S_Sigma_Te1_Mo = -0.760764448185416; Strain_V_P_P_Sigma_Te1_Mo = 0.569131783083389; Strain_V_P_P_Pi_Te1_Mo = 0; Strain_V_P_Pstar_Sigma_Te1_Mo = 0.522740359016330; Strain_V_P_Pstar_Pi_Te1_Mo = 0; Strain_V_P_D_Sigma_Te1_Mo = 0; Strain_V_P_D_Pi_Te1_Mo = -1.171275955192720; Strain_V_P_Dstar_Sigma_Te1_Mo = -2.218618392774620; Strain_V_P_Dstar_Pi_Te1_Mo = 0; Strain_V_P_Dstarstar_Sigma_Te1_Mo = -0.495400642030719; Strain_V_P_Dstarstar_Pi_Te1_Mo = 0; Strain_V_Pstar_S_Sigma_Te1_Mo = 0.137445896152514; Strain_V_Pstar_P_Sigma_Te1_Mo = 0.342539079760673; Strain_V_Pstar_P_Pi_Te1_Mo = 0; Strain_V_Pstar_Pstar_Sigma_Te1_Mo = 1.077190474601670; Strain_V_Pstar_Pstar_Pi_Te1_Mo = 0.700809495632009; Strain_V_Pstar_D_Sigma_Te1_Mo = 0; Strain_V_Pstar_D_Pi_Te1_Mo = -3.147322822240670; Strain_V_Pstar_Dstar_Sigma_Te1_Mo = -2.468443086090170; Strain_V_Pstar_Dstar_Pi_Te1_Mo = -0.026683447388732; Strain_V_Pstar_Dstarstar_Sigma_Te1_Mo = 1.401171973192840; Strain_V_Pstar_Dstarstar_Pi_Te1_Mo = -1.118442782729570; Strain_V_D_S_Sigma_Te1_Mo = 1.901145166182430; Strain_V_D_P_Sigma_Te1_Mo = 0; Strain_V_D_P_Pi_Te1_Mo = 0; Strain_V_D_Pstar_Sigma_Te1_Mo = 0; Strain_V_D_Pstar_Pi_Te1_Mo = 0; Strain_V_D_D_Sigma_Te1_Mo = 0; Strain_V_D_D_Pi_Te1_Mo = 0; Strain_V_D_D_Delta_Te1_Mo = 0; Strain_V_D_Dstar_Sigma_Te1_Mo = 0; Strain_V_D_Dstar_Pi_Te1_Mo = 0; Strain_V_D_Dstar_Delta_Te1_Mo = 0; Strain_V_D_Dstarstar_Sigma_Te1_Mo = 0; Strain_V_D_Dstarstar_Pi_Te1_Mo = 0; Strain_V_D_Dstarstar_Delta_Te1_Mo = 0; Strain_V_Dstar_S_Sigma_Te1_Mo = 0; Strain_V_Dstar_P_Sigma_Te1_Mo = 0; Strain_V_Dstar_P_Pi_Te1_Mo = 0; Strain_V_Dstar_Pstar_Sigma_Te1_Mo = 0; Strain_V_Dstar_Pstar_Pi_Te1_Mo = 0; Strain_V_Dstar_D_Sigma_Te1_Mo = 0; Strain_V_Dstar_D_Pi_Te1_Mo = 0; Strain_V_Dstar_D_Delta_Te1_Mo = 0; Strain_V_Dstar_Dstar_Sigma_Te1_Mo = 0; Strain_V_Dstar_Dstar_Pi_Te1_Mo = 0; Strain_V_Dstar_Dstar_Delta_Te1_Mo = 0; Strain_V_Dstar_Dstarstar_Sigma_Te1_Mo = 0; Strain_V_Dstar_Dstarstar_Pi_Te1_Mo = 0; Strain_V_Dstar_Dstarstar_Delta_Te1_Mo = 0; Strain_V_Dstarstar_S_Sigma_Te1_Mo = 0; Strain_V_Dstarstar_P_Sigma_Te1_Mo = 0; Strain_V_Dstarstar_P_Pi_Te1_Mo = 0; Strain_V_Dstarstar_Pstar_Sigma_Te1_Mo = 0; Strain_V_Dstarstar_Pstar_Pi_Te1_Mo = 0; Strain_V_Dstarstar_D_Sigma_Te1_Mo = 0; Strain_V_Dstarstar_D_Pi_Te1_Mo = 0; Strain_V_Dstarstar_D_Delta_Te1_Mo = 0; Strain_V_Dstarstar_Dstar_Sigma_Te1_Mo = 0; Strain_V_Dstarstar_Dstar_Pi_Te1_Mo = 0; Strain_V_Dstarstar_Dstar_Delta_Te1_Mo = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Te1_Mo = 0; Strain_V_Dstarstar_Dstarstar_Pi_Te1_Mo = 0; Strain_V_Dstarstar_Dstarstar_Delta_Te1_Mo = 0; Strain_V_S_S_Sigma_Mo_Mo = 1.253527984834590; Strain_V_S_P_Sigma_Mo_Mo = 0; Strain_V_S_Pstar_Sigma_Mo_Mo = 1.164942657629150; Strain_V_S_D_Sigma_Mo_Mo = 0.798986617629767; Strain_V_S_Dstar_Sigma_Mo_Mo = 0; Strain_V_S_Dstarstar_Sigma_Mo_Mo = 1.260400988291490; Strain_V_P_S_Sigma_Mo_Mo = 0; Strain_V_P_P_Sigma_Mo_Mo = 0; Strain_V_P_P_Pi_Mo_Mo = 0.666246926522241; Strain_V_P_Pstar_Sigma_Mo_Mo = 0; Strain_V_P_Pstar_Pi_Mo_Mo = 0; Strain_V_P_D_Sigma_Mo_Mo = 0; Strain_V_P_D_Pi_Mo_Mo = 0; Strain_V_P_Dstar_Sigma_Mo_Mo = 0; Strain_V_P_Dstar_Pi_Mo_Mo = 0.493381338850359; Strain_V_P_Dstarstar_Sigma_Mo_Mo = 0; Strain_V_P_Dstarstar_Pi_Mo_Mo = 0; Strain_V_Pstar_S_Sigma_Mo_Mo = -1.164942657629150; Strain_V_Pstar_P_Sigma_Mo_Mo = 0; Strain_V_Pstar_P_Pi_Mo_Mo = 0; Strain_V_Pstar_Pstar_Sigma_Mo_Mo = 0.810296411315232; Strain_V_Pstar_Pstar_Pi_Mo_Mo = 0.987620373204546; Strain_V_Pstar_D_Sigma_Mo_Mo = -0.775766757661436; Strain_V_Pstar_D_Pi_Mo_Mo = 0; Strain_V_Pstar_Dstar_Sigma_Mo_Mo = 0; Strain_V_Pstar_Dstar_Pi_Mo_Mo = 0; Strain_V_Pstar_Dstarstar_Sigma_Mo_Mo = 0.371918255162163; Strain_V_Pstar_Dstarstar_Pi_Mo_Mo = 0.399853016463595; Strain_V_D_S_Sigma_Mo_Mo = 0.798986617629767; Strain_V_D_P_Sigma_Mo_Mo = 0; Strain_V_D_P_Pi_Mo_Mo = 0; Strain_V_D_Pstar_Sigma_Mo_Mo = 0.775766757661436; Strain_V_D_Pstar_Pi_Mo_Mo = 0; Strain_V_D_D_Sigma_Mo_Mo = 0; Strain_V_D_D_Pi_Mo_Mo = 0; Strain_V_D_D_Delta_Mo_Mo = 2.432570705675410; Strain_V_D_Dstar_Sigma_Mo_Mo = 0; Strain_V_D_Dstar_Pi_Mo_Mo = 0; Strain_V_D_Dstar_Delta_Mo_Mo = 0; Strain_V_D_Dstarstar_Sigma_Mo_Mo = -2.049532700291620; Strain_V_D_Dstarstar_Pi_Mo_Mo = 0; Strain_V_D_Dstarstar_Delta_Mo_Mo = 0; Strain_V_Dstar_S_Sigma_Mo_Mo = 0; Strain_V_Dstar_P_Sigma_Mo_Mo = 0; Strain_V_Dstar_P_Pi_Mo_Mo = -0.493381338850359; Strain_V_Dstar_Pstar_Sigma_Mo_Mo = 0; Strain_V_Dstar_Pstar_Pi_Mo_Mo = 0; Strain_V_Dstar_D_Sigma_Mo_Mo = 0; Strain_V_Dstar_D_Pi_Mo_Mo = 0; Strain_V_Dstar_D_Delta_Mo_Mo = 0; Strain_V_Dstar_Dstar_Sigma_Mo_Mo = 0; Strain_V_Dstar_Dstar_Pi_Mo_Mo = 1.168044057808300; Strain_V_Dstar_Dstar_Delta_Mo_Mo = -0.361616808404706; Strain_V_Dstar_Dstarstar_Sigma_Mo_Mo = 0; Strain_V_Dstar_Dstarstar_Pi_Mo_Mo = 0; Strain_V_Dstar_Dstarstar_Delta_Mo_Mo = 0; Strain_V_Dstarstar_S_Sigma_Mo_Mo = 1.260400988291490; Strain_V_Dstarstar_P_Sigma_Mo_Mo = 0; Strain_V_Dstarstar_P_Pi_Mo_Mo = 0; Strain_V_Dstarstar_Pstar_Sigma_Mo_Mo = -0.371918255162163; Strain_V_Dstarstar_Pstar_Pi_Mo_Mo = -0.399853016463595; Strain_V_Dstarstar_D_Sigma_Mo_Mo = -2.049532700291620; Strain_V_Dstarstar_D_Pi_Mo_Mo = 0; Strain_V_Dstarstar_D_Delta_Mo_Mo = 0; Strain_V_Dstarstar_Dstar_Sigma_Mo_Mo = 0; Strain_V_Dstarstar_Dstar_Pi_Mo_Mo = 0; Strain_V_Dstarstar_Dstar_Delta_Mo_Mo = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -1.193548593587850; Strain_V_Dstarstar_Dstarstar_Pi_Mo_Mo = 1.593563494686540; Strain_V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; Strain_V_S_S_Sigma_Te1_Te1 = 2.025583725624030; Strain_V_S_P_Sigma_Te1_Te1 = 0; Strain_V_S_Pstar_Sigma_Te1_Te1 = 0.691967234726054; Strain_V_S_D_Sigma_Te1_Te1 = 0; Strain_V_S_Dstar_Sigma_Te1_Te1 = 0; Strain_V_S_Dstarstar_Sigma_Te1_Te1 = 0; Strain_V_P_S_Sigma_Te1_Te1 = 0; Strain_V_P_P_Sigma_Te1_Te1 = 1; Strain_V_P_P_Pi_Te1_Te1 = -1.496453532172550; Strain_V_P_Pstar_Sigma_Te1_Te1 = 0; Strain_V_P_Pstar_Pi_Te1_Te1 = 0; Strain_V_P_D_Sigma_Te1_Te1 = 0; Strain_V_P_D_Pi_Te1_Te1 = 0; Strain_V_P_Dstar_Sigma_Te1_Te1 = 0; Strain_V_P_Dstar_Pi_Te1_Te1 = 0; Strain_V_P_Dstarstar_Sigma_Te1_Te1 = 0; Strain_V_P_Dstarstar_Pi_Te1_Te1 = 0; Strain_V_Pstar_S_Sigma_Te1_Te1 = -0.691967234726054; Strain_V_Pstar_P_Sigma_Te1_Te1 = 0; Strain_V_Pstar_P_Pi_Te1_Te1 = 0; Strain_V_Pstar_Pstar_Sigma_Te1_Te1 = 1.500627172384630; Strain_V_Pstar_Pstar_Pi_Te1_Te1 = 0.219755957704779; Strain_V_Pstar_D_Sigma_Te1_Te1 = 0; Strain_V_Pstar_D_Pi_Te1_Te1 = 0; Strain_V_Pstar_Dstar_Sigma_Te1_Te1 = 0; Strain_V_Pstar_Dstar_Pi_Te1_Te1 = 0; Strain_V_Pstar_Dstarstar_Sigma_Te1_Te1 = 0; Strain_V_Pstar_Dstarstar_Pi_Te1_Te1 = 0; Strain_V_D_S_Sigma_Te1_Te1 = 0; Strain_V_D_P_Sigma_Te1_Te1 = 0; Strain_V_D_P_Pi_Te1_Te1 = 0; Strain_V_D_Pstar_Sigma_Te1_Te1 = 0; Strain_V_D_Pstar_Pi_Te1_Te1 = 0; Strain_V_D_D_Sigma_Te1_Te1 = 0; Strain_V_D_D_Pi_Te1_Te1 = 0; Strain_V_D_D_Delta_Te1_Te1 = 0; Strain_V_D_Dstar_Sigma_Te1_Te1 = 0; Strain_V_D_Dstar_Pi_Te1_Te1 = 0; Strain_V_D_Dstar_Delta_Te1_Te1 = 0; Strain_V_D_Dstarstar_Sigma_Te1_Te1 = 0; Strain_V_D_Dstarstar_Pi_Te1_Te1 = 0; Strain_V_D_Dstarstar_Delta_Te1_Te1 = 0; Strain_V_Dstar_S_Sigma_Te1_Te1 = 0; Strain_V_Dstar_P_Sigma_Te1_Te1 = 0; Strain_V_Dstar_P_Pi_Te1_Te1 = 0; Strain_V_Dstar_Pstar_Sigma_Te1_Te1 = 0; Strain_V_Dstar_Pstar_Pi_Te1_Te1 = 0; Strain_V_Dstar_D_Sigma_Te1_Te1 = 0; Strain_V_Dstar_D_Pi_Te1_Te1 = 0; Strain_V_Dstar_D_Delta_Te1_Te1 = 0; Strain_V_Dstar_Dstar_Sigma_Te1_Te1 = 0; Strain_V_Dstar_Dstar_Pi_Te1_Te1 = 0; Strain_V_Dstar_Dstar_Delta_Te1_Te1 = 0; Strain_V_Dstar_Dstarstar_Sigma_Te1_Te1 = 0; Strain_V_Dstar_Dstarstar_Pi_Te1_Te1 = 0; Strain_V_Dstar_Dstarstar_Delta_Te1_Te1 = 0; Strain_V_Dstarstar_S_Sigma_Te1_Te1 = 0; Strain_V_Dstarstar_P_Sigma_Te1_Te1 = 0; Strain_V_Dstarstar_P_Pi_Te1_Te1 = 0; Strain_V_Dstarstar_Pstar_Sigma_Te1_Te1 = 0; Strain_V_Dstarstar_Pstar_Pi_Te1_Te1 = 0; Strain_V_Dstarstar_D_Sigma_Te1_Te1 = 0; Strain_V_Dstarstar_D_Pi_Te1_Te1 = 0; Strain_V_Dstarstar_D_Delta_Te1_Te1 = 0; Strain_V_Dstarstar_Dstar_Sigma_Te1_Te1 = 0; Strain_V_Dstarstar_Dstar_Pi_Te1_Te1 = 0; Strain_V_Dstarstar_Dstar_Delta_Te1_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Te1_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Te1_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Te1_Te1 = 0; Strain_V_S_S_Sigma_Te1_Te2 = 1.954507568144540; Strain_V_S_P_Sigma_Te1_Te2 = 0; Strain_V_S_Pstar_Sigma_Te1_Te2 = 0; Strain_V_S_D_Sigma_Te1_Te2 = 0; Strain_V_S_Dstar_Sigma_Te1_Te2 = 0; Strain_V_S_Dstarstar_Sigma_Te1_Te2 = 0; Strain_V_P_S_Sigma_Te1_Te2 = 0; Strain_V_P_P_Sigma_Te1_Te2 = 0.432658046394918; Strain_V_P_P_Pi_Te1_Te2 = 0; Strain_V_P_Pstar_Sigma_Te1_Te2 = 0; Strain_V_P_Pstar_Pi_Te1_Te2 = 0; Strain_V_P_D_Sigma_Te1_Te2 = 0; Strain_V_P_D_Pi_Te1_Te2 = 0; Strain_V_P_Dstar_Sigma_Te1_Te2 = 0; Strain_V_P_Dstar_Pi_Te1_Te2 = 0; Strain_V_P_Dstarstar_Sigma_Te1_Te2 = 0; Strain_V_P_Dstarstar_Pi_Te1_Te2 = 0; Strain_V_Pstar_S_Sigma_Te1_Te2 = 0; Strain_V_Pstar_P_Sigma_Te1_Te2 = 0; Strain_V_Pstar_P_Pi_Te1_Te2 = 0; Strain_V_Pstar_Pstar_Sigma_Te1_Te2 = 0; Strain_V_Pstar_Pstar_Pi_Te1_Te2 = 0.761910991408455; Strain_V_Pstar_D_Sigma_Te1_Te2 = 0; Strain_V_Pstar_D_Pi_Te1_Te2 = 0; Strain_V_Pstar_Dstar_Sigma_Te1_Te2 = 0; Strain_V_Pstar_Dstar_Pi_Te1_Te2 = 0; Strain_V_Pstar_Dstarstar_Sigma_Te1_Te2 = 0; Strain_V_Pstar_Dstarstar_Pi_Te1_Te2 = 0; Strain_V_D_S_Sigma_Te1_Te2 = 0; Strain_V_D_P_Sigma_Te1_Te2 = 0; Strain_V_D_P_Pi_Te1_Te2 = 0; Strain_V_D_Pstar_Sigma_Te1_Te2 = 0; Strain_V_D_Pstar_Pi_Te1_Te2 = 0; Strain_V_D_D_Sigma_Te1_Te2 = 0; Strain_V_D_D_Pi_Te1_Te2 = 0; Strain_V_D_D_Delta_Te1_Te2 = 0; Strain_V_D_Dstar_Sigma_Te1_Te2 = 0; Strain_V_D_Dstar_Pi_Te1_Te2 = 0; Strain_V_D_Dstar_Delta_Te1_Te2 = 0; Strain_V_D_Dstarstar_Sigma_Te1_Te2 = 0; Strain_V_D_Dstarstar_Pi_Te1_Te2 = 0; Strain_V_D_Dstarstar_Delta_Te1_Te2 = 0; Strain_V_Dstar_S_Sigma_Te1_Te2 = 0; Strain_V_Dstar_P_Sigma_Te1_Te2 = 0; Strain_V_Dstar_P_Pi_Te1_Te2 = 0; Strain_V_Dstar_Pstar_Sigma_Te1_Te2 = 0; Strain_V_Dstar_Pstar_Pi_Te1_Te2 = 0; Strain_V_Dstar_D_Sigma_Te1_Te2 = 0; Strain_V_Dstar_D_Pi_Te1_Te2 = 0; Strain_V_Dstar_D_Delta_Te1_Te2 = 0; Strain_V_Dstar_Dstar_Sigma_Te1_Te2 = 0; Strain_V_Dstar_Dstar_Pi_Te1_Te2 = 0; Strain_V_Dstar_Dstar_Delta_Te1_Te2 = 0; Strain_V_Dstar_Dstarstar_Sigma_Te1_Te2 = 0; Strain_V_Dstar_Dstarstar_Pi_Te1_Te2 = 0; Strain_V_Dstar_Dstarstar_Delta_Te1_Te2 = 0; Strain_V_Dstarstar_S_Sigma_Te1_Te2 = 0; Strain_V_Dstarstar_P_Sigma_Te1_Te2 = 0; Strain_V_Dstarstar_P_Pi_Te1_Te2 = 0; Strain_V_Dstarstar_Pstar_Sigma_Te1_Te2 = 0; Strain_V_Dstarstar_Pstar_Pi_Te1_Te2 = 0; Strain_V_Dstarstar_D_Sigma_Te1_Te2 = 0; Strain_V_Dstarstar_D_Pi_Te1_Te2 = 0; Strain_V_Dstarstar_D_Delta_Te1_Te2 = 0; Strain_V_Dstarstar_Dstar_Sigma_Te1_Te2 = 0; Strain_V_Dstarstar_Dstar_Pi_Te1_Te2 = 0; Strain_V_Dstarstar_Dstar_Delta_Te1_Te2 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Te1_Te2 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Te1_Te2 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Te1_Te2 = 0; Strain_V_S_S_Sigma_Te2_Te1 = 1.954507568144540; Strain_V_S_P_Sigma_Te2_Te1 = 0; Strain_V_S_Pstar_Sigma_Te2_Te1 = 0; Strain_V_S_D_Sigma_Te2_Te1 = 0; Strain_V_S_Dstar_Sigma_Te2_Te1 = 0; Strain_V_S_Dstarstar_Sigma_Te2_Te1 = 0; Strain_V_P_S_Sigma_Te2_Te1 = 0; Strain_V_P_P_Sigma_Te2_Te1 = 0.432658046394918; Strain_V_P_P_Pi_Te2_Te1 = 0; Strain_V_P_Pstar_Sigma_Te2_Te1 = 0; Strain_V_P_Pstar_Pi_Te2_Te1 = 0; Strain_V_P_D_Sigma_Te2_Te1 = 0; Strain_V_P_D_Pi_Te2_Te1 = 0; Strain_V_P_Dstar_Sigma_Te2_Te1 = 0; Strain_V_P_Dstar_Pi_Te2_Te1 = 0; Strain_V_P_Dstarstar_Sigma_Te2_Te1 = 0; Strain_V_P_Dstarstar_Pi_Te2_Te1 = 0; Strain_V_Pstar_S_Sigma_Te2_Te1 = 0; Strain_V_Pstar_P_Sigma_Te2_Te1 = 0; Strain_V_Pstar_P_Pi_Te2_Te1 = 0; Strain_V_Pstar_Pstar_Sigma_Te2_Te1 = 0; Strain_V_Pstar_Pstar_Pi_Te2_Te1 = 0.761910991408455; Strain_V_Pstar_D_Sigma_Te2_Te1 = 0; Strain_V_Pstar_D_Pi_Te2_Te1 = 0; Strain_V_Pstar_Dstar_Sigma_Te2_Te1 = 0; Strain_V_Pstar_Dstar_Pi_Te2_Te1 = 0; Strain_V_Pstar_Dstarstar_Sigma_Te2_Te1 = 0; Strain_V_Pstar_Dstarstar_Pi_Te2_Te1 = 0; Strain_V_D_S_Sigma_Te2_Te1 = 0; Strain_V_D_P_Sigma_Te2_Te1 = 0; Strain_V_D_P_Pi_Te2_Te1 = 0; Strain_V_D_Pstar_Sigma_Te2_Te1 = 0; Strain_V_D_Pstar_Pi_Te2_Te1 = 0; Strain_V_D_D_Sigma_Te2_Te1 = 0; Strain_V_D_D_Pi_Te2_Te1 = 0; Strain_V_D_D_Delta_Te2_Te1 = 0; Strain_V_D_Dstar_Sigma_Te2_Te1 = 0; Strain_V_D_Dstar_Pi_Te2_Te1 = 0; Strain_V_D_Dstar_Delta_Te2_Te1 = 0; Strain_V_D_Dstarstar_Sigma_Te2_Te1 = 0; Strain_V_D_Dstarstar_Pi_Te2_Te1 = 0; Strain_V_D_Dstarstar_Delta_Te2_Te1 = 0; Strain_V_Dstar_S_Sigma_Te2_Te1 = 0; Strain_V_Dstar_P_Sigma_Te2_Te1 = 0; Strain_V_Dstar_P_Pi_Te2_Te1 = 0; Strain_V_Dstar_Pstar_Sigma_Te2_Te1 = 0; Strain_V_Dstar_Pstar_Pi_Te2_Te1 = 0; Strain_V_Dstar_D_Sigma_Te2_Te1 = 0; Strain_V_Dstar_D_Pi_Te2_Te1 = 0; Strain_V_Dstar_D_Delta_Te2_Te1 = 0; Strain_V_Dstar_Dstar_Sigma_Te2_Te1 = 0; Strain_V_Dstar_Dstar_Pi_Te2_Te1 = 0; Strain_V_Dstar_Dstar_Delta_Te2_Te1 = 0; Strain_V_Dstar_Dstarstar_Sigma_Te2_Te1 = 0; Strain_V_Dstar_Dstarstar_Pi_Te2_Te1 = 0; Strain_V_Dstar_Dstarstar_Delta_Te2_Te1 = 0; Strain_V_Dstarstar_S_Sigma_Te2_Te1 = 0; Strain_V_Dstarstar_P_Sigma_Te2_Te1 = 0; Strain_V_Dstarstar_P_Pi_Te2_Te1 = 0; Strain_V_Dstarstar_Pstar_Sigma_Te2_Te1 = 0; Strain_V_Dstarstar_Pstar_Pi_Te2_Te1 = 0; Strain_V_Dstarstar_D_Sigma_Te2_Te1 = 0; Strain_V_Dstarstar_D_Pi_Te2_Te1 = 0; Strain_V_Dstarstar_D_Delta_Te2_Te1 = 0; Strain_V_Dstarstar_Dstar_Sigma_Te2_Te1 = 0; Strain_V_Dstarstar_Dstar_Pi_Te2_Te1 = 0; Strain_V_Dstarstar_Dstar_Delta_Te2_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Te2_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Te2_Te1 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Te2_Te1 = 0; Strain_V_S_S_Sigma_Te2_Te3 = 1; Strain_V_S_P_Sigma_Te2_Te3 = 1; Strain_V_S_Pstar_Sigma_Te2_Te3 = 1; Strain_V_S_D_Sigma_Te2_Te3 = 0; Strain_V_S_Dstar_Sigma_Te2_Te3 = 0; Strain_V_S_Dstarstar_Sigma_Te2_Te3 = 0; Strain_V_P_S_Sigma_Te2_Te3 = -1; Strain_V_P_P_Sigma_Te2_Te3 = 1; Strain_V_P_P_Pi_Te2_Te3 = 0; Strain_V_P_Pstar_Sigma_Te2_Te3 = 1; Strain_V_P_Pstar_Pi_Te2_Te3 = 0; Strain_V_P_D_Sigma_Te2_Te3 = 0; Strain_V_P_D_Pi_Te2_Te3 = 0; Strain_V_P_Dstar_Sigma_Te2_Te3 = 0; Strain_V_P_Dstar_Pi_Te2_Te3 = 0; Strain_V_P_Dstarstar_Sigma_Te2_Te3 = 0; Strain_V_P_Dstarstar_Pi_Te2_Te3 = 0; Strain_V_Pstar_S_Sigma_Te2_Te3 = -1; Strain_V_Pstar_P_Sigma_Te2_Te3 = 1; Strain_V_Pstar_P_Pi_Te2_Te3 = 0; Strain_V_Pstar_Pstar_Sigma_Te2_Te3 = 1; Strain_V_Pstar_Pstar_Pi_Te2_Te3 = 1; Strain_V_Pstar_D_Sigma_Te2_Te3 = 0; Strain_V_Pstar_D_Pi_Te2_Te3 = 0; Strain_V_Pstar_Dstar_Sigma_Te2_Te3 = 0; Strain_V_Pstar_Dstar_Pi_Te2_Te3 = 0; Strain_V_Pstar_Dstarstar_Sigma_Te2_Te3 = 0; Strain_V_Pstar_Dstarstar_Pi_Te2_Te3 = 0; Strain_V_D_S_Sigma_Te2_Te3 = 0; Strain_V_D_P_Sigma_Te2_Te3 = 0; Strain_V_D_P_Pi_Te2_Te3 = 0; Strain_V_D_Pstar_Sigma_Te2_Te3 = 0; Strain_V_D_Pstar_Pi_Te2_Te3 = 0; Strain_V_D_D_Sigma_Te2_Te3 = 0; Strain_V_D_D_Pi_Te2_Te3 = 0; Strain_V_D_D_Delta_Te2_Te3 = 0; Strain_V_D_Dstar_Sigma_Te2_Te3 = 0; Strain_V_D_Dstar_Pi_Te2_Te3 = 0; Strain_V_D_Dstar_Delta_Te2_Te3 = 0; Strain_V_D_Dstarstar_Sigma_Te2_Te3 = 0; Strain_V_D_Dstarstar_Pi_Te2_Te3 = 0; Strain_V_D_Dstarstar_Delta_Te2_Te3 = 0; Strain_V_Dstar_S_Sigma_Te2_Te3 = 0; Strain_V_Dstar_P_Sigma_Te2_Te3 = 0; Strain_V_Dstar_P_Pi_Te2_Te3 = 0; Strain_V_Dstar_Pstar_Sigma_Te2_Te3 = 0; Strain_V_Dstar_Pstar_Pi_Te2_Te3 = 0; Strain_V_Dstar_D_Sigma_Te2_Te3 = 0; Strain_V_Dstar_D_Pi_Te2_Te3 = 0; Strain_V_Dstar_D_Delta_Te2_Te3 = 0; Strain_V_Dstar_Dstar_Sigma_Te2_Te3 = 0; Strain_V_Dstar_Dstar_Pi_Te2_Te3 = 0; Strain_V_Dstar_Dstar_Delta_Te2_Te3 = 0; Strain_V_Dstar_Dstarstar_Sigma_Te2_Te3 = 0; Strain_V_Dstar_Dstarstar_Pi_Te2_Te3 = 0; Strain_V_Dstar_Dstarstar_Delta_Te2_Te3 = 0; Strain_V_Dstarstar_S_Sigma_Te2_Te3 = 0; Strain_V_Dstarstar_P_Sigma_Te2_Te3 = 0; Strain_V_Dstarstar_P_Pi_Te2_Te3 = 0; Strain_V_Dstarstar_Pstar_Sigma_Te2_Te3 = 0; Strain_V_Dstarstar_Pstar_Pi_Te2_Te3 = 0; Strain_V_Dstarstar_D_Sigma_Te2_Te3 = 0; Strain_V_Dstarstar_D_Pi_Te2_Te3 = 0; Strain_V_Dstarstar_D_Delta_Te2_Te3 = 0; Strain_V_Dstarstar_Dstar_Sigma_Te2_Te3 = 0; Strain_V_Dstarstar_Dstar_Pi_Te2_Te3 = 0; Strain_V_Dstarstar_Dstar_Delta_Te2_Te3 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Te2_Te3 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Te2_Te3 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Te2_Te3 = 0; Strain_V_S_S_Sigma_Te3_Te2 = 1; Strain_V_S_P_Sigma_Te3_Te2 = 1; Strain_V_S_Pstar_Sigma_Te3_Te2 = 1; Strain_V_S_D_Sigma_Te3_Te2 = 0; Strain_V_S_Dstar_Sigma_Te3_Te2 = 0; Strain_V_S_Dstarstar_Sigma_Te3_Te2 = 0; Strain_V_P_S_Sigma_Te3_Te2 = 1; Strain_V_P_P_Sigma_Te3_Te2 = 1; Strain_V_P_P_Pi_Te3_Te2 = 0; Strain_V_P_Pstar_Sigma_Te3_Te2 = 1; Strain_V_P_Pstar_Pi_Te3_Te2 = 0; Strain_V_P_D_Sigma_Te3_Te2 = 0; Strain_V_P_D_Pi_Te3_Te2 = 0; Strain_V_P_Dstar_Sigma_Te3_Te2 = 0; Strain_V_P_Dstar_Pi_Te3_Te2 = 0; Strain_V_P_Dstarstar_Sigma_Te3_Te2 = 0; Strain_V_P_Dstarstar_Pi_Te3_Te2 = 0; Strain_V_Pstar_S_Sigma_Te3_Te2 = -1; Strain_V_Pstar_P_Sigma_Te3_Te2 = 1; Strain_V_Pstar_P_Pi_Te3_Te2 = 0; Strain_V_Pstar_Pstar_Sigma_Te3_Te2 = 1; Strain_V_Pstar_Pstar_Pi_Te3_Te2 = 1; Strain_V_Pstar_D_Sigma_Te3_Te2 = 0; Strain_V_Pstar_D_Pi_Te3_Te2 = 0; Strain_V_Pstar_Dstar_Sigma_Te3_Te2 = 0; Strain_V_Pstar_Dstar_Pi_Te3_Te2 = 0; Strain_V_Pstar_Dstarstar_Sigma_Te3_Te2 = 0; Strain_V_Pstar_Dstarstar_Pi_Te3_Te2 = 0; Strain_V_D_S_Sigma_Te3_Te2 = 0; Strain_V_D_P_Sigma_Te3_Te2 = 0; Strain_V_D_P_Pi_Te3_Te2 = 0; Strain_V_D_Pstar_Sigma_Te3_Te2 = 0; Strain_V_D_Pstar_Pi_Te3_Te2 = 0; Strain_V_D_D_Sigma_Te3_Te2 = 0; Strain_V_D_D_Pi_Te3_Te2 = 0; Strain_V_D_D_Delta_Te3_Te2 = 0; Strain_V_D_Dstar_Sigma_Te3_Te2 = 0; Strain_V_D_Dstar_Pi_Te3_Te2 = 0; Strain_V_D_Dstar_Delta_Te3_Te2 = 0; Strain_V_D_Dstarstar_Sigma_Te3_Te2 = 0; Strain_V_D_Dstarstar_Pi_Te3_Te2 = 0; Strain_V_D_Dstarstar_Delta_Te3_Te2 = 0; Strain_V_Dstar_S_Sigma_Te3_Te2 = 0; Strain_V_Dstar_P_Sigma_Te3_Te2 = 0; Strain_V_Dstar_P_Pi_Te3_Te2 = 0; Strain_V_Dstar_Pstar_Sigma_Te3_Te2 = 0; Strain_V_Dstar_Pstar_Pi_Te3_Te2 = 0; Strain_V_Dstar_D_Sigma_Te3_Te2 = 0; Strain_V_Dstar_D_Pi_Te3_Te2 = 0; Strain_V_Dstar_D_Delta_Te3_Te2 = 0; Strain_V_Dstar_Dstar_Sigma_Te3_Te2 = 0; Strain_V_Dstar_Dstar_Pi_Te3_Te2 = 0; Strain_V_Dstar_Dstar_Delta_Te3_Te2 = 0; Strain_V_Dstar_Dstarstar_Sigma_Te3_Te2 = 0; Strain_V_Dstar_Dstarstar_Pi_Te3_Te2 = 0; Strain_V_Dstar_Dstarstar_Delta_Te3_Te2 = 0; Strain_V_Dstarstar_S_Sigma_Te3_Te2 = 0; Strain_V_Dstarstar_P_Sigma_Te3_Te2 = 0; Strain_V_Dstarstar_P_Pi_Te3_Te2 = 0; Strain_V_Dstarstar_Pstar_Sigma_Te3_Te2 = 0; Strain_V_Dstarstar_Pstar_Pi_Te3_Te2 = 0; Strain_V_Dstarstar_D_Sigma_Te3_Te2 = 0; Strain_V_Dstarstar_D_Pi_Te3_Te2 = 0; Strain_V_Dstarstar_D_Delta_Te3_Te2 = 0; Strain_V_Dstarstar_Dstar_Sigma_Te3_Te2 = 0; Strain_V_Dstarstar_Dstar_Pi_Te3_Te2 = 0; Strain_V_Dstarstar_Dstar_Delta_Te3_Te2 = 0; Strain_V_Dstarstar_Dstarstar_Sigma_Te3_Te2 = 0; Strain_V_Dstarstar_Dstarstar_Pi_Te3_Te2 = 0; Strain_V_Dstarstar_Dstarstar_Delta_Te3_Te2 = 0; E_S_Mo = 6.145253619291952+ ratio*Strain_E_S_Mo+VBO; E_Dz2_Mo = 1.168670664378321+ ratio*Strain_E_Dz2_Mo+VBO; E_Dxzstar_Mo = 2.085711888502001+ ratio*Strain_E_Dxzstar_Mo+VBO; E_Dyzstar_Mo = 2.085711888502001+ ratio*Strain_E_Dyzstar_Mo+VBO; E_Dxystarstar_Mo = 0.991894366597262+ ratio*Strain_E_Dxystarstar_Mo+VBO; E_Dx2~y2starstar_Mo = 0.991894366597262+ ratio*Strain_E_Dx2~y2starstar_Mo+VBO; E_Pz_Mo = 6.522434470266702+ ratio*Strain_E_Pz_Mo+VBO; E_Pxstar_Mo = 26.195614485331003+ ratio*Strain_E_Pxstar_Mo+VBO; E_Pystar_Mo = 26.195614485331003+ ratio*Strain_E_Pystar_Mo+VBO; E_S_Te1 = 9.080957149756788+ ratio*Strain_E_S_Te1+VBO; E_Pz_Te1 = 1.317226715518050+ ratio*Strain_E_Pz_Te1+VBO; E_Pxstar_Te1 = 0.287444770801324+ ratio*Strain_E_Pxstar_Te1+VBO; E_Pystar_Te1 = 0.287444770801324+ ratio*Strain_E_Pystar_Te1+VBO; E_Dz2_Te1 = 310+ ratio*Strain_E_Dz2_Te1+VBO; E_Dxzstar_Te1 = 310+ ratio*Strain_E_Dxzstar_Te1+VBO; E_Dyzstar_Te1 = 310+ ratio*Strain_E_Dyzstar_Te1+VBO; E_Dxystarstar_Te1 = 3.101000000000000e+02+ ratio*Strain_E_Dxystarstar_Te1+VBO; E_Dx2~y2starstar_Te1 = 3.101000000000000e+02+ ratio*Strain_E_Dx2~y2starstar_Te1+VBO; V_S_S_Sigma_Mo_Te1 = 9.811839932876278e-04+ ratio*Strain_V_S_S_Sigma_Mo_Te1; V_S_P_Sigma_Mo_Te1 = -2.243652580195850+ ratio*Strain_V_S_P_Sigma_Mo_Te1; V_S_Pstar_Sigma_Mo_Te1 = 1.010194037437496+ ratio*Strain_V_S_Pstar_Sigma_Mo_Te1; V_S_D_Sigma_Mo_Te1 = 0+ ratio*Strain_V_S_D_Sigma_Mo_Te1; V_S_Dstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_S_Dstar_Sigma_Mo_Te1; V_S_Dstarstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Mo_Te1; V_P_S_Sigma_Mo_Te1 = 2.576021783639715+ ratio*Strain_V_P_S_Sigma_Mo_Te1; V_P_P_Sigma_Mo_Te1 = -1.292787760595306+ ratio*Strain_V_P_P_Sigma_Mo_Te1; V_P_P_Pi_Mo_Te1 = 0+ ratio*Strain_V_P_P_Pi_Mo_Te1; V_P_Pstar_Sigma_Mo_Te1 = -1.480316578898517+ ratio*Strain_V_P_Pstar_Sigma_Mo_Te1; V_P_Pstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_P_Pstar_Pi_Mo_Te1; V_P_D_Sigma_Mo_Te1 = 0+ ratio*Strain_V_P_D_Sigma_Mo_Te1; V_P_D_Pi_Mo_Te1 = 0+ ratio*Strain_V_P_D_Pi_Mo_Te1; V_P_Dstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_P_Dstar_Sigma_Mo_Te1; V_P_Dstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_P_Dstar_Pi_Mo_Te1; V_P_Dstarstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Mo_Te1; V_P_Dstarstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Mo_Te1; V_Pstar_S_Sigma_Mo_Te1 = -3.174727976118756+ ratio*Strain_V_Pstar_S_Sigma_Mo_Te1; V_Pstar_P_Sigma_Mo_Te1 = 3.352784127273470+ ratio*Strain_V_Pstar_P_Sigma_Mo_Te1; V_Pstar_P_Pi_Mo_Te1 = 0+ ratio*Strain_V_Pstar_P_Pi_Mo_Te1; V_Pstar_Pstar_Sigma_Mo_Te1 = -3.999944774083796+ ratio*Strain_V_Pstar_Pstar_Sigma_Mo_Te1; V_Pstar_Pstar_Pi_Mo_Te1 = 1.956862333218711+ ratio*Strain_V_Pstar_Pstar_Pi_Mo_Te1; V_Pstar_D_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Pstar_D_Sigma_Mo_Te1; V_Pstar_D_Pi_Mo_Te1 = 0+ ratio*Strain_V_Pstar_D_Pi_Mo_Te1; V_Pstar_Dstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Mo_Te1; V_Pstar_Dstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Mo_Te1; V_Pstar_Dstarstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Mo_Te1; V_Pstar_Dstarstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Mo_Te1; V_D_S_Sigma_Mo_Te1 = -7.462684288035859+ ratio*Strain_V_D_S_Sigma_Mo_Te1; V_D_P_Sigma_Mo_Te1 = 0+ ratio*Strain_V_D_P_Sigma_Mo_Te1; V_D_P_Pi_Mo_Te1 = -0.249182405457864+ ratio*Strain_V_D_P_Pi_Mo_Te1; V_D_Pstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_D_Pstar_Sigma_Mo_Te1; V_D_Pstar_Pi_Mo_Te1 = 1.619053726716285+ ratio*Strain_V_D_Pstar_Pi_Mo_Te1; V_D_D_Sigma_Mo_Te1 = 0+ ratio*Strain_V_D_D_Sigma_Mo_Te1; V_D_D_Pi_Mo_Te1 = 0+ ratio*Strain_V_D_D_Pi_Mo_Te1; V_D_D_Delta_Mo_Te1 = 0+ ratio*Strain_V_D_D_Delta_Mo_Te1; V_D_Dstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_D_Dstar_Sigma_Mo_Te1; V_D_Dstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_D_Dstar_Pi_Mo_Te1; V_D_Dstar_Delta_Mo_Te1 = 0+ ratio*Strain_V_D_Dstar_Delta_Mo_Te1; V_D_Dstarstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Mo_Te1; V_D_Dstarstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Mo_Te1; V_D_Dstarstar_Delta_Mo_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Mo_Te1; V_Dstar_S_Sigma_Mo_Te1 = 0.006576235687273+ ratio*Strain_V_Dstar_S_Sigma_Mo_Te1; V_Dstar_P_Sigma_Mo_Te1 = 1.754989857598636+ ratio*Strain_V_Dstar_P_Sigma_Mo_Te1; V_Dstar_P_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstar_P_Pi_Mo_Te1; V_Dstar_Pstar_Sigma_Mo_Te1 = 2.078355975763157+ ratio*Strain_V_Dstar_Pstar_Sigma_Mo_Te1; V_Dstar_Pstar_Pi_Mo_Te1 = -0.764551090419218+ ratio*Strain_V_Dstar_Pstar_Pi_Mo_Te1; V_Dstar_D_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Dstar_D_Sigma_Mo_Te1; V_Dstar_D_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstar_D_Pi_Mo_Te1; V_Dstar_D_Delta_Mo_Te1 = 0+ ratio*Strain_V_Dstar_D_Delta_Mo_Te1; V_Dstar_Dstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Mo_Te1; V_Dstar_Dstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Mo_Te1; V_Dstar_Dstar_Delta_Mo_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Mo_Te1; V_Dstar_Dstarstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Mo_Te1; V_Dstar_Dstarstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Mo_Te1; V_Dstar_Dstarstar_Delta_Mo_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Mo_Te1; V_Dstarstar_S_Sigma_Mo_Te1 = 1.262623797695028+ ratio*Strain_V_Dstarstar_S_Sigma_Mo_Te1; V_Dstarstar_P_Sigma_Mo_Te1 = 2.116479211986085+ ratio*Strain_V_Dstarstar_P_Sigma_Mo_Te1; V_Dstarstar_P_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Mo_Te1; V_Dstarstar_Pstar_Sigma_Mo_Te1 = -2.189196799087104+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Mo_Te1; V_Dstarstar_Pstar_Pi_Mo_Te1 = 0.958700718038711+ ratio*Strain_V_Dstarstar_Pstar_Pi_Mo_Te1; V_Dstarstar_D_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Mo_Te1; V_Dstarstar_D_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Mo_Te1; V_Dstarstar_D_Delta_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Mo_Te1; V_Dstarstar_Dstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Mo_Te1; V_Dstarstar_Dstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Mo_Te1; V_Dstarstar_Dstar_Delta_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Mo_Te1; V_Dstarstar_Dstarstar_Sigma_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Mo_Te1; V_Dstarstar_Dstarstar_Pi_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Mo_Te1; V_Dstarstar_Dstarstar_Delta_Mo_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Mo_Te1; V_S_S_Sigma_Te1_Mo = 9.811839932876278e-04+ ratio*Strain_V_S_S_Sigma_Te1_Mo; V_S_P_Sigma_Te1_Mo = -2.576021783639715+ ratio*Strain_V_S_P_Sigma_Te1_Mo; V_S_Pstar_Sigma_Te1_Mo = 3.174727976118756+ ratio*Strain_V_S_Pstar_Sigma_Te1_Mo; V_S_D_Sigma_Te1_Mo = -7.462684288035859+ ratio*Strain_V_S_D_Sigma_Te1_Mo; V_S_Dstar_Sigma_Te1_Mo = 0.006576235687273+ ratio*Strain_V_S_Dstar_Sigma_Te1_Mo; V_S_Dstarstar_Sigma_Te1_Mo = 1.262623797695028+ ratio*Strain_V_S_Dstarstar_Sigma_Te1_Mo; V_P_S_Sigma_Te1_Mo = -2.576021783639715+ ratio*Strain_V_P_S_Sigma_Te1_Mo; V_P_P_Sigma_Te1_Mo = -1.292787760595306+ ratio*Strain_V_P_P_Sigma_Te1_Mo; V_P_P_Pi_Te1_Mo = 0+ ratio*Strain_V_P_P_Pi_Te1_Mo; V_P_Pstar_Sigma_Te1_Mo = 3.352784127273470+ ratio*Strain_V_P_Pstar_Sigma_Te1_Mo; V_P_Pstar_Pi_Te1_Mo = 0+ ratio*Strain_V_P_Pstar_Pi_Te1_Mo; V_P_D_Sigma_Te1_Mo = 0+ ratio*Strain_V_P_D_Sigma_Te1_Mo; V_P_D_Pi_Te1_Mo = 0.249182405457864+ ratio*Strain_V_P_D_Pi_Te1_Mo; V_P_Dstar_Sigma_Te1_Mo = -1.754989857598636+ ratio*Strain_V_P_Dstar_Sigma_Te1_Mo; V_P_Dstar_Pi_Te1_Mo = 0+ ratio*Strain_V_P_Dstar_Pi_Te1_Mo; V_P_Dstarstar_Sigma_Te1_Mo = -2.116479211986085+ ratio*Strain_V_P_Dstarstar_Sigma_Te1_Mo; V_P_Dstarstar_Pi_Te1_Mo = 0+ ratio*Strain_V_P_Dstarstar_Pi_Te1_Mo; V_Pstar_S_Sigma_Te1_Mo = -1.010194037437496+ ratio*Strain_V_Pstar_S_Sigma_Te1_Mo; V_Pstar_P_Sigma_Te1_Mo = -1.480316578898517+ ratio*Strain_V_Pstar_P_Sigma_Te1_Mo; V_Pstar_P_Pi_Te1_Mo = 0+ ratio*Strain_V_Pstar_P_Pi_Te1_Mo; V_Pstar_Pstar_Sigma_Te1_Mo = -3.999944774083796+ ratio*Strain_V_Pstar_Pstar_Sigma_Te1_Mo; V_Pstar_Pstar_Pi_Te1_Mo = 1.956862333218711+ ratio*Strain_V_Pstar_Pstar_Pi_Te1_Mo; V_Pstar_D_Sigma_Te1_Mo = 0+ ratio*Strain_V_Pstar_D_Sigma_Te1_Mo; V_Pstar_D_Pi_Te1_Mo = -1.619053726716285+ ratio*Strain_V_Pstar_D_Pi_Te1_Mo; V_Pstar_Dstar_Sigma_Te1_Mo = -2.078355975763157+ ratio*Strain_V_Pstar_Dstar_Sigma_Te1_Mo; V_Pstar_Dstar_Pi_Te1_Mo = 0.764551090419218+ ratio*Strain_V_Pstar_Dstar_Pi_Te1_Mo; V_Pstar_Dstarstar_Sigma_Te1_Mo = 2.189196799087104+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Te1_Mo; V_Pstar_Dstarstar_Pi_Te1_Mo = -0.958700718038711+ ratio*Strain_V_Pstar_Dstarstar_Pi_Te1_Mo; V_D_S_Sigma_Te1_Mo = -7.462684288035859+ ratio*Strain_V_D_S_Sigma_Te1_Mo; V_D_P_Sigma_Te1_Mo = 0+ ratio*Strain_V_D_P_Sigma_Te1_Mo; V_D_P_Pi_Te1_Mo = 0+ ratio*Strain_V_D_P_Pi_Te1_Mo; V_D_Pstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_D_Pstar_Sigma_Te1_Mo; V_D_Pstar_Pi_Te1_Mo = 0+ ratio*Strain_V_D_Pstar_Pi_Te1_Mo; V_D_D_Sigma_Te1_Mo = 0+ ratio*Strain_V_D_D_Sigma_Te1_Mo; V_D_D_Pi_Te1_Mo = 0+ ratio*Strain_V_D_D_Pi_Te1_Mo; V_D_D_Delta_Te1_Mo = 0+ ratio*Strain_V_D_D_Delta_Te1_Mo; V_D_Dstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_D_Dstar_Sigma_Te1_Mo; V_D_Dstar_Pi_Te1_Mo = 0+ ratio*Strain_V_D_Dstar_Pi_Te1_Mo; V_D_Dstar_Delta_Te1_Mo = 0+ ratio*Strain_V_D_Dstar_Delta_Te1_Mo; V_D_Dstarstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Te1_Mo; V_D_Dstarstar_Pi_Te1_Mo = 0+ ratio*Strain_V_D_Dstarstar_Pi_Te1_Mo; V_D_Dstarstar_Delta_Te1_Mo = 0+ ratio*Strain_V_D_Dstarstar_Delta_Te1_Mo; V_Dstar_S_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstar_S_Sigma_Te1_Mo; V_Dstar_P_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstar_P_Sigma_Te1_Mo; V_Dstar_P_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstar_P_Pi_Te1_Mo; V_Dstar_Pstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Te1_Mo; V_Dstar_Pstar_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Te1_Mo; V_Dstar_D_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstar_D_Sigma_Te1_Mo; V_Dstar_D_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstar_D_Pi_Te1_Mo; V_Dstar_D_Delta_Te1_Mo = 0+ ratio*Strain_V_Dstar_D_Delta_Te1_Mo; V_Dstar_Dstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Te1_Mo; V_Dstar_Dstar_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Te1_Mo; V_Dstar_Dstar_Delta_Te1_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Te1_Mo; V_Dstar_Dstarstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Te1_Mo; V_Dstar_Dstarstar_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Te1_Mo; V_Dstar_Dstarstar_Delta_Te1_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Te1_Mo; V_Dstarstar_S_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Te1_Mo; V_Dstarstar_P_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Te1_Mo; V_Dstarstar_P_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_P_Pi_Te1_Mo; V_Dstarstar_Pstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Te1_Mo; V_Dstarstar_Pstar_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Te1_Mo; V_Dstarstar_D_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Te1_Mo; V_Dstarstar_D_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_D_Pi_Te1_Mo; V_Dstarstar_D_Delta_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_D_Delta_Te1_Mo; V_Dstarstar_Dstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Te1_Mo; V_Dstarstar_Dstar_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Te1_Mo; V_Dstarstar_Dstar_Delta_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Te1_Mo; V_Dstarstar_Dstarstar_Sigma_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Te1_Mo; V_Dstarstar_Dstarstar_Pi_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Te1_Mo; V_Dstarstar_Dstarstar_Delta_Te1_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Te1_Mo; V_S_S_Sigma_Mo_Mo = 0.045084297372064+ ratio*Strain_V_S_S_Sigma_Mo_Mo; V_S_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_S_P_Sigma_Mo_Mo; V_S_Pstar_Sigma_Mo_Mo = -8.459865093638010e-04+ ratio*Strain_V_S_Pstar_Sigma_Mo_Mo; V_S_D_Sigma_Mo_Mo = -8.128754330118586e-04+ ratio*Strain_V_S_D_Sigma_Mo_Mo; V_S_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_S_Dstar_Sigma_Mo_Mo; V_S_Dstarstar_Sigma_Mo_Mo = 0.168037277736318+ ratio*Strain_V_S_Dstarstar_Sigma_Mo_Mo; V_P_S_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_S_Sigma_Mo_Mo; V_P_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_P_Sigma_Mo_Mo; V_P_P_Pi_Mo_Mo = 1.257425465139702+ ratio*Strain_V_P_P_Pi_Mo_Mo; V_P_Pstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_Pstar_Sigma_Mo_Mo; V_P_Pstar_Pi_Mo_Mo = 0+ ratio*Strain_V_P_Pstar_Pi_Mo_Mo; V_P_D_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_D_Sigma_Mo_Mo; V_P_D_Pi_Mo_Mo = 0+ ratio*Strain_V_P_D_Pi_Mo_Mo; V_P_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_Dstar_Sigma_Mo_Mo; V_P_Dstar_Pi_Mo_Mo = -0.505675093760540+ ratio*Strain_V_P_Dstar_Pi_Mo_Mo; V_P_Dstarstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Mo_Mo; V_P_Dstarstar_Pi_Mo_Mo = 0+ ratio*Strain_V_P_Dstarstar_Pi_Mo_Mo; V_Pstar_S_Sigma_Mo_Mo = 8.459865093638010e-04+ ratio*Strain_V_Pstar_S_Sigma_Mo_Mo; V_Pstar_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_Pstar_P_Sigma_Mo_Mo; V_Pstar_P_Pi_Mo_Mo = 0+ ratio*Strain_V_Pstar_P_Pi_Mo_Mo; V_Pstar_Pstar_Sigma_Mo_Mo = -0.302819399126289+ ratio*Strain_V_Pstar_Pstar_Sigma_Mo_Mo; V_Pstar_Pstar_Pi_Mo_Mo = -5.909827927778873+ ratio*Strain_V_Pstar_Pstar_Pi_Mo_Mo; V_Pstar_D_Sigma_Mo_Mo = -2.361731630484352+ ratio*Strain_V_Pstar_D_Sigma_Mo_Mo; V_Pstar_D_Pi_Mo_Mo = 0+ ratio*Strain_V_Pstar_D_Pi_Mo_Mo; V_Pstar_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Mo_Mo; V_Pstar_Dstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Mo_Mo; V_Pstar_Dstarstar_Sigma_Mo_Mo = -0.756475087782120+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Mo_Mo; V_Pstar_Dstarstar_Pi_Mo_Mo = 1.380955866059776+ ratio*Strain_V_Pstar_Dstarstar_Pi_Mo_Mo; V_D_S_Sigma_Mo_Mo = -8.128754330118586e-04+ ratio*Strain_V_D_S_Sigma_Mo_Mo; V_D_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_D_P_Sigma_Mo_Mo; V_D_P_Pi_Mo_Mo = 0+ ratio*Strain_V_D_P_Pi_Mo_Mo; V_D_Pstar_Sigma_Mo_Mo = 2.361731630484352+ ratio*Strain_V_D_Pstar_Sigma_Mo_Mo; V_D_Pstar_Pi_Mo_Mo = 0+ ratio*Strain_V_D_Pstar_Pi_Mo_Mo; V_D_D_Sigma_Mo_Mo = 0+ ratio*Strain_V_D_D_Sigma_Mo_Mo; V_D_D_Pi_Mo_Mo = 0+ ratio*Strain_V_D_D_Pi_Mo_Mo; V_D_D_Delta_Mo_Mo = 0.472707973887999+ ratio*Strain_V_D_D_Delta_Mo_Mo; V_D_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_D_Dstar_Sigma_Mo_Mo; V_D_Dstar_Pi_Mo_Mo = 0+ ratio*Strain_V_D_Dstar_Pi_Mo_Mo; V_D_Dstar_Delta_Mo_Mo = 0+ ratio*Strain_V_D_Dstar_Delta_Mo_Mo; V_D_Dstarstar_Sigma_Mo_Mo = -0.504118285058024+ ratio*Strain_V_D_Dstarstar_Sigma_Mo_Mo; V_D_Dstarstar_Pi_Mo_Mo = 0+ ratio*Strain_V_D_Dstarstar_Pi_Mo_Mo; V_D_Dstarstar_Delta_Mo_Mo = 0+ ratio*Strain_V_D_Dstarstar_Delta_Mo_Mo; V_Dstar_S_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_S_Sigma_Mo_Mo; V_Dstar_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_P_Sigma_Mo_Mo; V_Dstar_P_Pi_Mo_Mo = 0.505675093760540+ ratio*Strain_V_Dstar_P_Pi_Mo_Mo; V_Dstar_Pstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Mo_Mo; V_Dstar_Pstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Mo_Mo; V_Dstar_D_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_D_Sigma_Mo_Mo; V_Dstar_D_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstar_D_Pi_Mo_Mo; V_Dstar_D_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstar_D_Delta_Mo_Mo; V_Dstar_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Mo_Mo; V_Dstar_Dstar_Pi_Mo_Mo = -0.064185779422543+ ratio*Strain_V_Dstar_Dstar_Pi_Mo_Mo; V_Dstar_Dstar_Delta_Mo_Mo = -0.150913800105113+ ratio*Strain_V_Dstar_Dstar_Delta_Mo_Mo; V_Dstar_Dstarstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Mo_Mo; V_Dstar_Dstarstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Mo_Mo; V_Dstar_Dstarstar_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Mo_Mo; V_Dstarstar_S_Sigma_Mo_Mo = 0.168037277736318+ ratio*Strain_V_Dstarstar_S_Sigma_Mo_Mo; V_Dstarstar_P_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Mo_Mo; V_Dstarstar_P_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_P_Pi_Mo_Mo; V_Dstarstar_Pstar_Sigma_Mo_Mo = 0.756475087782120+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Mo_Mo; V_Dstarstar_Pstar_Pi_Mo_Mo = -1.380955866059776+ ratio*Strain_V_Dstarstar_Pstar_Pi_Mo_Mo; V_Dstarstar_D_Sigma_Mo_Mo = -0.504118285058024+ ratio*Strain_V_Dstarstar_D_Sigma_Mo_Mo; V_Dstarstar_D_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_D_Pi_Mo_Mo; V_Dstarstar_D_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_D_Delta_Mo_Mo; V_Dstarstar_Dstar_Sigma_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Mo_Mo; V_Dstarstar_Dstar_Pi_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Mo_Mo; V_Dstarstar_Dstar_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Mo_Mo; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.379701636163147+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Mo_Mo; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.333732699053273+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Mo_Mo; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Mo_Mo; V_S_S_Sigma_Te1_Te1 = -0.048406470223523+ ratio*Strain_V_S_S_Sigma_Te1_Te1; V_S_P_Sigma_Te1_Te1 = 0+ ratio*Strain_V_S_P_Sigma_Te1_Te1; V_S_Pstar_Sigma_Te1_Te1 = 0.128215928795896+ ratio*Strain_V_S_Pstar_Sigma_Te1_Te1; V_S_D_Sigma_Te1_Te1 = 0+ ratio*Strain_V_S_D_Sigma_Te1_Te1; V_S_Dstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_S_Dstar_Sigma_Te1_Te1; V_S_Dstarstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Te1_Te1; V_P_S_Sigma_Te1_Te1 = 0+ ratio*Strain_V_P_S_Sigma_Te1_Te1; V_P_P_Sigma_Te1_Te1 = -1.133288666157938+ ratio*Strain_V_P_P_Sigma_Te1_Te1; V_P_P_Pi_Te1_Te1 = -0.262145106340821+ ratio*Strain_V_P_P_Pi_Te1_Te1; V_P_Pstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_P_Pstar_Sigma_Te1_Te1; V_P_Pstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_P_Pstar_Pi_Te1_Te1; V_P_D_Sigma_Te1_Te1 = 0+ ratio*Strain_V_P_D_Sigma_Te1_Te1; V_P_D_Pi_Te1_Te1 = 0+ ratio*Strain_V_P_D_Pi_Te1_Te1; V_P_Dstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_P_Dstar_Sigma_Te1_Te1; V_P_Dstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_P_Dstar_Pi_Te1_Te1; V_P_Dstarstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Te1_Te1; V_P_Dstarstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Te1_Te1; V_Pstar_S_Sigma_Te1_Te1 = -0.128215928795896+ ratio*Strain_V_Pstar_S_Sigma_Te1_Te1; V_Pstar_P_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Pstar_P_Sigma_Te1_Te1; V_Pstar_P_Pi_Te1_Te1 = 0+ ratio*Strain_V_Pstar_P_Pi_Te1_Te1; V_Pstar_Pstar_Sigma_Te1_Te1 = 0.696961512776126+ ratio*Strain_V_Pstar_Pstar_Sigma_Te1_Te1; V_Pstar_Pstar_Pi_Te1_Te1 = -0.009437148888803+ ratio*Strain_V_Pstar_Pstar_Pi_Te1_Te1; V_Pstar_D_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Pstar_D_Sigma_Te1_Te1; V_Pstar_D_Pi_Te1_Te1 = 0+ ratio*Strain_V_Pstar_D_Pi_Te1_Te1; V_Pstar_Dstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Te1_Te1; V_Pstar_Dstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Te1_Te1; V_Pstar_Dstarstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Te1_Te1; V_Pstar_Dstarstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Te1_Te1; V_D_S_Sigma_Te1_Te1 = 0+ ratio*Strain_V_D_S_Sigma_Te1_Te1; V_D_P_Sigma_Te1_Te1 = 0+ ratio*Strain_V_D_P_Sigma_Te1_Te1; V_D_P_Pi_Te1_Te1 = 0+ ratio*Strain_V_D_P_Pi_Te1_Te1; V_D_Pstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_D_Pstar_Sigma_Te1_Te1; V_D_Pstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_D_Pstar_Pi_Te1_Te1; V_D_D_Sigma_Te1_Te1 = 0+ ratio*Strain_V_D_D_Sigma_Te1_Te1; V_D_D_Pi_Te1_Te1 = 0+ ratio*Strain_V_D_D_Pi_Te1_Te1; V_D_D_Delta_Te1_Te1 = 0+ ratio*Strain_V_D_D_Delta_Te1_Te1; V_D_Dstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_D_Dstar_Sigma_Te1_Te1; V_D_Dstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_D_Dstar_Pi_Te1_Te1; V_D_Dstar_Delta_Te1_Te1 = 0+ ratio*Strain_V_D_Dstar_Delta_Te1_Te1; V_D_Dstarstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Te1_Te1; V_D_Dstarstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Te1_Te1; V_D_Dstarstar_Delta_Te1_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Te1_Te1; V_Dstar_S_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstar_S_Sigma_Te1_Te1; V_Dstar_P_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstar_P_Sigma_Te1_Te1; V_Dstar_P_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstar_P_Pi_Te1_Te1; V_Dstar_Pstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Te1_Te1; V_Dstar_Pstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Te1_Te1; V_Dstar_D_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstar_D_Sigma_Te1_Te1; V_Dstar_D_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstar_D_Pi_Te1_Te1; V_Dstar_D_Delta_Te1_Te1 = 0+ ratio*Strain_V_Dstar_D_Delta_Te1_Te1; V_Dstar_Dstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Te1_Te1; V_Dstar_Dstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Te1_Te1; V_Dstar_Dstar_Delta_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Te1_Te1; V_Dstar_Dstarstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Te1_Te1; V_Dstar_Dstarstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Te1_Te1; V_Dstar_Dstarstar_Delta_Te1_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Te1_Te1; V_Dstarstar_S_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Te1_Te1; V_Dstarstar_P_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Te1_Te1; V_Dstarstar_P_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Te1_Te1; V_Dstarstar_Pstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Te1_Te1; V_Dstarstar_Pstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Te1_Te1; V_Dstarstar_D_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Te1_Te1; V_Dstarstar_D_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Te1_Te1; V_Dstarstar_D_Delta_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Te1_Te1; V_Dstarstar_Dstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Te1_Te1; V_Dstarstar_Dstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Te1_Te1; V_Dstarstar_Dstar_Delta_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Te1_Te1; V_Dstarstar_Dstarstar_Sigma_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Te1_Te1; V_Dstarstar_Dstarstar_Pi_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Te1_Te1; V_Dstarstar_Dstarstar_Delta_Te1_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Te1_Te1; V_S_S_Sigma_Te1_Te2 = 0.001308040857075+ ratio*Strain_V_S_S_Sigma_Te1_Te2; V_S_P_Sigma_Te1_Te2 = 0+ ratio*Strain_V_S_P_Sigma_Te1_Te2; V_S_Pstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_S_Pstar_Sigma_Te1_Te2; V_S_D_Sigma_Te1_Te2 = 0+ ratio*Strain_V_S_D_Sigma_Te1_Te2; V_S_Dstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_S_Dstar_Sigma_Te1_Te2; V_S_Dstarstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Te1_Te2; V_P_S_Sigma_Te1_Te2 = 0+ ratio*Strain_V_P_S_Sigma_Te1_Te2; V_P_P_Sigma_Te1_Te2 = -0.001804064139415+ ratio*Strain_V_P_P_Sigma_Te1_Te2; V_P_P_Pi_Te1_Te2 = 0+ ratio*Strain_V_P_P_Pi_Te1_Te2; V_P_Pstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_P_Pstar_Sigma_Te1_Te2; V_P_Pstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_P_Pstar_Pi_Te1_Te2; V_P_D_Sigma_Te1_Te2 = 0+ ratio*Strain_V_P_D_Sigma_Te1_Te2; V_P_D_Pi_Te1_Te2 = 0+ ratio*Strain_V_P_D_Pi_Te1_Te2; V_P_Dstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_P_Dstar_Sigma_Te1_Te2; V_P_Dstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_P_Dstar_Pi_Te1_Te2; V_P_Dstarstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Te1_Te2; V_P_Dstarstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Te1_Te2; V_Pstar_S_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Pstar_S_Sigma_Te1_Te2; V_Pstar_P_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Pstar_P_Sigma_Te1_Te2; V_Pstar_P_Pi_Te1_Te2 = 0+ ratio*Strain_V_Pstar_P_Pi_Te1_Te2; V_Pstar_Pstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Pstar_Pstar_Sigma_Te1_Te2; V_Pstar_Pstar_Pi_Te1_Te2 = 0.013433661497510+ ratio*Strain_V_Pstar_Pstar_Pi_Te1_Te2; V_Pstar_D_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Pstar_D_Sigma_Te1_Te2; V_Pstar_D_Pi_Te1_Te2 = 0+ ratio*Strain_V_Pstar_D_Pi_Te1_Te2; V_Pstar_Dstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Te1_Te2; V_Pstar_Dstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Te1_Te2; V_Pstar_Dstarstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Te1_Te2; V_Pstar_Dstarstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Te1_Te2; V_D_S_Sigma_Te1_Te2 = 0+ ratio*Strain_V_D_S_Sigma_Te1_Te2; V_D_P_Sigma_Te1_Te2 = 0+ ratio*Strain_V_D_P_Sigma_Te1_Te2; V_D_P_Pi_Te1_Te2 = 0+ ratio*Strain_V_D_P_Pi_Te1_Te2; V_D_Pstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_D_Pstar_Sigma_Te1_Te2; V_D_Pstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_D_Pstar_Pi_Te1_Te2; V_D_D_Sigma_Te1_Te2 = 0+ ratio*Strain_V_D_D_Sigma_Te1_Te2; V_D_D_Pi_Te1_Te2 = 0+ ratio*Strain_V_D_D_Pi_Te1_Te2; V_D_D_Delta_Te1_Te2 = 0+ ratio*Strain_V_D_D_Delta_Te1_Te2; V_D_Dstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_D_Dstar_Sigma_Te1_Te2; V_D_Dstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_D_Dstar_Pi_Te1_Te2; V_D_Dstar_Delta_Te1_Te2 = 0+ ratio*Strain_V_D_Dstar_Delta_Te1_Te2; V_D_Dstarstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Te1_Te2; V_D_Dstarstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Te1_Te2; V_D_Dstarstar_Delta_Te1_Te2 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Te1_Te2; V_Dstar_S_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstar_S_Sigma_Te1_Te2; V_Dstar_P_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstar_P_Sigma_Te1_Te2; V_Dstar_P_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstar_P_Pi_Te1_Te2; V_Dstar_Pstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Te1_Te2; V_Dstar_Pstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Te1_Te2; V_Dstar_D_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstar_D_Sigma_Te1_Te2; V_Dstar_D_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstar_D_Pi_Te1_Te2; V_Dstar_D_Delta_Te1_Te2 = 0+ ratio*Strain_V_Dstar_D_Delta_Te1_Te2; V_Dstar_Dstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Te1_Te2; V_Dstar_Dstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Te1_Te2; V_Dstar_Dstar_Delta_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Te1_Te2; V_Dstar_Dstarstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Te1_Te2; V_Dstar_Dstarstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Te1_Te2; V_Dstar_Dstarstar_Delta_Te1_Te2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Te1_Te2; V_Dstarstar_S_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Te1_Te2; V_Dstarstar_P_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Te1_Te2; V_Dstarstar_P_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Te1_Te2; V_Dstarstar_Pstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Te1_Te2; V_Dstarstar_Pstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Te1_Te2; V_Dstarstar_D_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Te1_Te2; V_Dstarstar_D_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Te1_Te2; V_Dstarstar_D_Delta_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Te1_Te2; V_Dstarstar_Dstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Te1_Te2; V_Dstarstar_Dstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Te1_Te2; V_Dstarstar_Dstar_Delta_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Te1_Te2; V_Dstarstar_Dstarstar_Sigma_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Te1_Te2; V_Dstarstar_Dstarstar_Pi_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Te1_Te2; V_Dstarstar_Dstarstar_Delta_Te1_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Te1_Te2; V_S_S_Sigma_Te2_Te1 = 0.001308040857075+ ratio*Strain_V_S_S_Sigma_Te2_Te1; V_S_P_Sigma_Te2_Te1 = 0+ ratio*Strain_V_S_P_Sigma_Te2_Te1; V_S_Pstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_S_Pstar_Sigma_Te2_Te1; V_S_D_Sigma_Te2_Te1 = 0+ ratio*Strain_V_S_D_Sigma_Te2_Te1; V_S_Dstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_S_Dstar_Sigma_Te2_Te1; V_S_Dstarstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Te2_Te1; V_P_S_Sigma_Te2_Te1 = 0+ ratio*Strain_V_P_S_Sigma_Te2_Te1; V_P_P_Sigma_Te2_Te1 = -0.001804064139415+ ratio*Strain_V_P_P_Sigma_Te2_Te1; V_P_P_Pi_Te2_Te1 = 0+ ratio*Strain_V_P_P_Pi_Te2_Te1; V_P_Pstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_P_Pstar_Sigma_Te2_Te1; V_P_Pstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_P_Pstar_Pi_Te2_Te1; V_P_D_Sigma_Te2_Te1 = 0+ ratio*Strain_V_P_D_Sigma_Te2_Te1; V_P_D_Pi_Te2_Te1 = 0+ ratio*Strain_V_P_D_Pi_Te2_Te1; V_P_Dstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_P_Dstar_Sigma_Te2_Te1; V_P_Dstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_P_Dstar_Pi_Te2_Te1; V_P_Dstarstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Te2_Te1; V_P_Dstarstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Te2_Te1; V_Pstar_S_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Pstar_S_Sigma_Te2_Te1; V_Pstar_P_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Pstar_P_Sigma_Te2_Te1; V_Pstar_P_Pi_Te2_Te1 = 0+ ratio*Strain_V_Pstar_P_Pi_Te2_Te1; V_Pstar_Pstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Pstar_Pstar_Sigma_Te2_Te1; V_Pstar_Pstar_Pi_Te2_Te1 = 0.013433661497510+ ratio*Strain_V_Pstar_Pstar_Pi_Te2_Te1; V_Pstar_D_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Pstar_D_Sigma_Te2_Te1; V_Pstar_D_Pi_Te2_Te1 = 0+ ratio*Strain_V_Pstar_D_Pi_Te2_Te1; V_Pstar_Dstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Te2_Te1; V_Pstar_Dstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Te2_Te1; V_Pstar_Dstarstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Te2_Te1; V_Pstar_Dstarstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Te2_Te1; V_D_S_Sigma_Te2_Te1 = 0+ ratio*Strain_V_D_S_Sigma_Te2_Te1; V_D_P_Sigma_Te2_Te1 = 0+ ratio*Strain_V_D_P_Sigma_Te2_Te1; V_D_P_Pi_Te2_Te1 = 0+ ratio*Strain_V_D_P_Pi_Te2_Te1; V_D_Pstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_D_Pstar_Sigma_Te2_Te1; V_D_Pstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_D_Pstar_Pi_Te2_Te1; V_D_D_Sigma_Te2_Te1 = 0+ ratio*Strain_V_D_D_Sigma_Te2_Te1; V_D_D_Pi_Te2_Te1 = 0+ ratio*Strain_V_D_D_Pi_Te2_Te1; V_D_D_Delta_Te2_Te1 = 0+ ratio*Strain_V_D_D_Delta_Te2_Te1; V_D_Dstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_D_Dstar_Sigma_Te2_Te1; V_D_Dstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_D_Dstar_Pi_Te2_Te1; V_D_Dstar_Delta_Te2_Te1 = 0+ ratio*Strain_V_D_Dstar_Delta_Te2_Te1; V_D_Dstarstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Te2_Te1; V_D_Dstarstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Te2_Te1; V_D_Dstarstar_Delta_Te2_Te1 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Te2_Te1; V_Dstar_S_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstar_S_Sigma_Te2_Te1; V_Dstar_P_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstar_P_Sigma_Te2_Te1; V_Dstar_P_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstar_P_Pi_Te2_Te1; V_Dstar_Pstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Te2_Te1; V_Dstar_Pstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Te2_Te1; V_Dstar_D_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstar_D_Sigma_Te2_Te1; V_Dstar_D_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstar_D_Pi_Te2_Te1; V_Dstar_D_Delta_Te2_Te1 = 0+ ratio*Strain_V_Dstar_D_Delta_Te2_Te1; V_Dstar_Dstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Te2_Te1; V_Dstar_Dstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Te2_Te1; V_Dstar_Dstar_Delta_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Te2_Te1; V_Dstar_Dstarstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Te2_Te1; V_Dstar_Dstarstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Te2_Te1; V_Dstar_Dstarstar_Delta_Te2_Te1 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Te2_Te1; V_Dstarstar_S_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Te2_Te1; V_Dstarstar_P_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Te2_Te1; V_Dstarstar_P_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Te2_Te1; V_Dstarstar_Pstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Te2_Te1; V_Dstarstar_Pstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Te2_Te1; V_Dstarstar_D_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Te2_Te1; V_Dstarstar_D_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Te2_Te1; V_Dstarstar_D_Delta_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Te2_Te1; V_Dstarstar_Dstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Te2_Te1; V_Dstarstar_Dstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Te2_Te1; V_Dstarstar_Dstar_Delta_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Te2_Te1; V_Dstarstar_Dstarstar_Sigma_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Te2_Te1; V_Dstarstar_Dstarstar_Pi_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Te2_Te1; V_Dstarstar_Dstarstar_Delta_Te2_Te1 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Te2_Te1; V_S_S_Sigma_Te2_Te3 = -0.732267486515903+ ratio*Strain_V_S_S_Sigma_Te2_Te3; V_S_P_Sigma_Te2_Te3 = 0.011332269302909+ ratio*Strain_V_S_P_Sigma_Te2_Te3; V_S_Pstar_Sigma_Te2_Te3 = 0.006797326954572+ ratio*Strain_V_S_Pstar_Sigma_Te2_Te3; V_S_D_Sigma_Te2_Te3 = 0+ ratio*Strain_V_S_D_Sigma_Te2_Te3; V_S_Dstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_S_Dstar_Sigma_Te2_Te3; V_S_Dstarstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Te2_Te3; V_P_S_Sigma_Te2_Te3 = -0.011332269302909+ ratio*Strain_V_P_S_Sigma_Te2_Te3; V_P_P_Sigma_Te2_Te3 = 0.359768493645527+ ratio*Strain_V_P_P_Sigma_Te2_Te3; V_P_P_Pi_Te2_Te3 = 0+ ratio*Strain_V_P_P_Pi_Te2_Te3; V_P_Pstar_Sigma_Te2_Te3 = -2.479773974331606e-04+ ratio*Strain_V_P_Pstar_Sigma_Te2_Te3; V_P_Pstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_P_Pstar_Pi_Te2_Te3; V_P_D_Sigma_Te2_Te3 = 0+ ratio*Strain_V_P_D_Sigma_Te2_Te3; V_P_D_Pi_Te2_Te3 = 0+ ratio*Strain_V_P_D_Pi_Te2_Te3; V_P_Dstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_P_Dstar_Sigma_Te2_Te3; V_P_Dstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_P_Dstar_Pi_Te2_Te3; V_P_Dstarstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Te2_Te3; V_P_Dstarstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Te2_Te3; V_Pstar_S_Sigma_Te2_Te3 = -0.006797326954572+ ratio*Strain_V_Pstar_S_Sigma_Te2_Te3; V_Pstar_P_Sigma_Te2_Te3 = -2.479773974331606e-04+ ratio*Strain_V_Pstar_P_Sigma_Te2_Te3; V_Pstar_P_Pi_Te2_Te3 = 0+ ratio*Strain_V_Pstar_P_Pi_Te2_Te3; V_Pstar_Pstar_Sigma_Te2_Te3 = 0.062009212147431+ ratio*Strain_V_Pstar_Pstar_Sigma_Te2_Te3; V_Pstar_Pstar_Pi_Te2_Te3 = -0.346337361044144+ ratio*Strain_V_Pstar_Pstar_Pi_Te2_Te3; V_Pstar_D_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Pstar_D_Sigma_Te2_Te3; V_Pstar_D_Pi_Te2_Te3 = 0+ ratio*Strain_V_Pstar_D_Pi_Te2_Te3; V_Pstar_Dstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Te2_Te3; V_Pstar_Dstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Te2_Te3; V_Pstar_Dstarstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Te2_Te3; V_Pstar_Dstarstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Te2_Te3; V_D_S_Sigma_Te2_Te3 = 0+ ratio*Strain_V_D_S_Sigma_Te2_Te3; V_D_P_Sigma_Te2_Te3 = 0+ ratio*Strain_V_D_P_Sigma_Te2_Te3; V_D_P_Pi_Te2_Te3 = 0+ ratio*Strain_V_D_P_Pi_Te2_Te3; V_D_Pstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_D_Pstar_Sigma_Te2_Te3; V_D_Pstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_D_Pstar_Pi_Te2_Te3; V_D_D_Sigma_Te2_Te3 = 0+ ratio*Strain_V_D_D_Sigma_Te2_Te3; V_D_D_Pi_Te2_Te3 = 0+ ratio*Strain_V_D_D_Pi_Te2_Te3; V_D_D_Delta_Te2_Te3 = 0+ ratio*Strain_V_D_D_Delta_Te2_Te3; V_D_Dstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_D_Dstar_Sigma_Te2_Te3; V_D_Dstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_D_Dstar_Pi_Te2_Te3; V_D_Dstar_Delta_Te2_Te3 = 0+ ratio*Strain_V_D_Dstar_Delta_Te2_Te3; V_D_Dstarstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Te2_Te3; V_D_Dstarstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Te2_Te3; V_D_Dstarstar_Delta_Te2_Te3 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Te2_Te3; V_Dstar_S_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstar_S_Sigma_Te2_Te3; V_Dstar_P_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstar_P_Sigma_Te2_Te3; V_Dstar_P_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstar_P_Pi_Te2_Te3; V_Dstar_Pstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Te2_Te3; V_Dstar_Pstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Te2_Te3; V_Dstar_D_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstar_D_Sigma_Te2_Te3; V_Dstar_D_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstar_D_Pi_Te2_Te3; V_Dstar_D_Delta_Te2_Te3 = 0+ ratio*Strain_V_Dstar_D_Delta_Te2_Te3; V_Dstar_Dstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Te2_Te3; V_Dstar_Dstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Te2_Te3; V_Dstar_Dstar_Delta_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Te2_Te3; V_Dstar_Dstarstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Te2_Te3; V_Dstar_Dstarstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Te2_Te3; V_Dstar_Dstarstar_Delta_Te2_Te3 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Te2_Te3; V_Dstarstar_S_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Te2_Te3; V_Dstarstar_P_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Te2_Te3; V_Dstarstar_P_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Te2_Te3; V_Dstarstar_Pstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Te2_Te3; V_Dstarstar_Pstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Te2_Te3; V_Dstarstar_D_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Te2_Te3; V_Dstarstar_D_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Te2_Te3; V_Dstarstar_D_Delta_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Te2_Te3; V_Dstarstar_Dstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Te2_Te3; V_Dstarstar_Dstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Te2_Te3; V_Dstarstar_Dstar_Delta_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Te2_Te3; V_Dstarstar_Dstarstar_Sigma_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Te2_Te3; V_Dstarstar_Dstarstar_Pi_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Te2_Te3; V_Dstarstar_Dstarstar_Delta_Te2_Te3 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Te2_Te3; V_S_S_Sigma_Te3_Te2 = -0.732267486515903+ ratio*Strain_V_S_S_Sigma_Te3_Te2; V_S_P_Sigma_Te3_Te2 = 0.011332269302909+ ratio*Strain_V_S_P_Sigma_Te3_Te2; V_S_Pstar_Sigma_Te3_Te2 = 0.006797326954572+ ratio*Strain_V_S_Pstar_Sigma_Te3_Te2; V_S_D_Sigma_Te3_Te2 = 0+ ratio*Strain_V_S_D_Sigma_Te3_Te2; V_S_Dstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_S_Dstar_Sigma_Te3_Te2; V_S_Dstarstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_S_Dstarstar_Sigma_Te3_Te2; V_P_S_Sigma_Te3_Te2 = 0.011332269302909+ ratio*Strain_V_P_S_Sigma_Te3_Te2; V_P_P_Sigma_Te3_Te2 = 0.359768493645527+ ratio*Strain_V_P_P_Sigma_Te3_Te2; V_P_P_Pi_Te3_Te2 = 0+ ratio*Strain_V_P_P_Pi_Te3_Te2; V_P_Pstar_Sigma_Te3_Te2 = -2.479773974331606e-04+ ratio*Strain_V_P_Pstar_Sigma_Te3_Te2; V_P_Pstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_P_Pstar_Pi_Te3_Te2; V_P_D_Sigma_Te3_Te2 = 0+ ratio*Strain_V_P_D_Sigma_Te3_Te2; V_P_D_Pi_Te3_Te2 = 0+ ratio*Strain_V_P_D_Pi_Te3_Te2; V_P_Dstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_P_Dstar_Sigma_Te3_Te2; V_P_Dstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_P_Dstar_Pi_Te3_Te2; V_P_Dstarstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_P_Dstarstar_Sigma_Te3_Te2; V_P_Dstarstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_P_Dstarstar_Pi_Te3_Te2; V_Pstar_S_Sigma_Te3_Te2 = -0.006797326954572+ ratio*Strain_V_Pstar_S_Sigma_Te3_Te2; V_Pstar_P_Sigma_Te3_Te2 = -2.479773974331606e-04+ ratio*Strain_V_Pstar_P_Sigma_Te3_Te2; V_Pstar_P_Pi_Te3_Te2 = 0+ ratio*Strain_V_Pstar_P_Pi_Te3_Te2; V_Pstar_Pstar_Sigma_Te3_Te2 = 0.062009212147431+ ratio*Strain_V_Pstar_Pstar_Sigma_Te3_Te2; V_Pstar_Pstar_Pi_Te3_Te2 = -0.346337361044144+ ratio*Strain_V_Pstar_Pstar_Pi_Te3_Te2; V_Pstar_D_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Pstar_D_Sigma_Te3_Te2; V_Pstar_D_Pi_Te3_Te2 = 0+ ratio*Strain_V_Pstar_D_Pi_Te3_Te2; V_Pstar_Dstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Pstar_Dstar_Sigma_Te3_Te2; V_Pstar_Dstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Pstar_Dstar_Pi_Te3_Te2; V_Pstar_Dstarstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Sigma_Te3_Te2; V_Pstar_Dstarstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Pstar_Dstarstar_Pi_Te3_Te2; V_D_S_Sigma_Te3_Te2 = 0+ ratio*Strain_V_D_S_Sigma_Te3_Te2; V_D_P_Sigma_Te3_Te2 = 0+ ratio*Strain_V_D_P_Sigma_Te3_Te2; V_D_P_Pi_Te3_Te2 = 0+ ratio*Strain_V_D_P_Pi_Te3_Te2; V_D_Pstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_D_Pstar_Sigma_Te3_Te2; V_D_Pstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_D_Pstar_Pi_Te3_Te2; V_D_D_Sigma_Te3_Te2 = 0+ ratio*Strain_V_D_D_Sigma_Te3_Te2; V_D_D_Pi_Te3_Te2 = 0+ ratio*Strain_V_D_D_Pi_Te3_Te2; V_D_D_Delta_Te3_Te2 = 0+ ratio*Strain_V_D_D_Delta_Te3_Te2; V_D_Dstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_D_Dstar_Sigma_Te3_Te2; V_D_Dstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_D_Dstar_Pi_Te3_Te2; V_D_Dstar_Delta_Te3_Te2 = 0+ ratio*Strain_V_D_Dstar_Delta_Te3_Te2; V_D_Dstarstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_D_Dstarstar_Sigma_Te3_Te2; V_D_Dstarstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_D_Dstarstar_Pi_Te3_Te2; V_D_Dstarstar_Delta_Te3_Te2 = 0+ ratio*Strain_V_D_Dstarstar_Delta_Te3_Te2; V_Dstar_S_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstar_S_Sigma_Te3_Te2; V_Dstar_P_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstar_P_Sigma_Te3_Te2; V_Dstar_P_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstar_P_Pi_Te3_Te2; V_Dstar_Pstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Pstar_Sigma_Te3_Te2; V_Dstar_Pstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Pstar_Pi_Te3_Te2; V_Dstar_D_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstar_D_Sigma_Te3_Te2; V_Dstar_D_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstar_D_Pi_Te3_Te2; V_Dstar_D_Delta_Te3_Te2 = 0+ ratio*Strain_V_Dstar_D_Delta_Te3_Te2; V_Dstar_Dstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Dstar_Sigma_Te3_Te2; V_Dstar_Dstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Dstar_Pi_Te3_Te2; V_Dstar_Dstar_Delta_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Dstar_Delta_Te3_Te2; V_Dstar_Dstarstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Sigma_Te3_Te2; V_Dstar_Dstarstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Pi_Te3_Te2; V_Dstar_Dstarstar_Delta_Te3_Te2 = 0+ ratio*Strain_V_Dstar_Dstarstar_Delta_Te3_Te2; V_Dstarstar_S_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_S_Sigma_Te3_Te2; V_Dstarstar_P_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_P_Sigma_Te3_Te2; V_Dstarstar_P_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_P_Pi_Te3_Te2; V_Dstarstar_Pstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Sigma_Te3_Te2; V_Dstarstar_Pstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Pstar_Pi_Te3_Te2; V_Dstarstar_D_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_D_Sigma_Te3_Te2; V_Dstarstar_D_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_D_Pi_Te3_Te2; V_Dstarstar_D_Delta_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_D_Delta_Te3_Te2; V_Dstarstar_Dstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Sigma_Te3_Te2; V_Dstarstar_Dstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Pi_Te3_Te2; V_Dstarstar_Dstar_Delta_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstar_Delta_Te3_Te2; V_Dstarstar_Dstarstar_Sigma_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Sigma_Te3_Te2; V_Dstarstar_Dstarstar_Pi_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Pi_Te3_Te2; V_Dstarstar_Dstarstar_Delta_Te3_Te2 = 0+ ratio*Strain_V_Dstarstar_Dstarstar_Delta_Te3_Te2; rule[E_$param$_Te2] = E_$param1$_Te1; rule[E_$param$_Te3] = E_$param1$_Te1; rule[E_$param$_Te4] = E_$param1$_Te1; rule[V_$param$_Te2_Te2] = V_$param1$_Te1_Te1; rule[V_$param$_Te3_Te3] = V_$param1$_Te1_Te1; rule[V_$param$_Te4_Te4] = V_$param1$_Te1_Te1; rule[V_$param$_Te1_Te4] = V_$param1$_Te2_Te3; rule[V_$param$_Te4_Te1] = V_$param1$_Te3_Te2; rule[V_$param$_Mo_Te2] = V_$param1$_Mo_Te1; rule[V_$param$_Mo_Te3] = V_$param1$_Mo_Te1; rule[V_$param$_Mo_Te4] = V_$param1$_Mo_Te1; rule[V_$param$_Te2_Mo] = V_$param1$_Te1_Mo; rule[V_$param$_Te3_Mo] = V_$param1$_Te1_Mo; rule[V_$param$_Te4_Mo] = V_$param1$_Te1_Mo; } // param_set = YaohuaTan; // param_set_ref = "Generated in Purdue by NEMO5 team April 2014 "; group param_YaohuaTan_GGA { E_S_Mo = 5.971134131056441; E_Dz2_Mo = 1.123017461426164; E_Dxzstar_Mo = 2.001978215415627; E_Dyzstar_Mo = 2.001978215415627; E_Dxystarstar_Mo = 0.984452615712940; E_Dx2~y2starstar_Mo = 0.984452615712940; E_Pz_Mo = 5.900491263864353; E_Pxstar_Mo = 26.143615098015928; E_Pystar_Mo = 26.143615098015928; E_S_Te1 = 9.053145949550249; E_Pz_Te1 = 1.248468168248258; E_Pxstar_Te1 = 0.283034781457754; E_Pystar_Te1 = 0.283034781457754; E_Dz2_Te1 = 310; E_Dxzstar_Te1 = 310; E_Dyzstar_Te1 = 310; E_Dxystarstar_Te1 = 3.101000000000000e+02; E_Dx2~y2starstar_Te1 = 3.101000000000000e+02; E_S_Te2 = 9.053145949550249; E_Pz_Te2 = 1.248468168248258; E_Pxstar_Te2 = 0.283034781457754; E_Pystar_Te2 = 0.283034781457754; E_Dz2_Te2 = 310; E_Dxzstar_Te2 = 310; E_Dyzstar_Te2 = 310; E_Dxystarstar_Te2 = 3.101000000000000e+02; E_Dx2~y2starstar_Te2 = 3.101000000000000e+02; E_S_Te3 = 9.053145949550249; E_Pz_Te3 = 1.248468168248258; E_Pxstar_Te3 = 0.283034781457754; E_Pystar_Te3 = 0.283034781457754; E_Dz2_Te3 = 310; E_Dxzstar_Te3 = 310; E_Dyzstar_Te3 = 310; E_Dxystarstar_Te3 = 3.101000000000000e+02; E_Dx2~y2starstar_Te3 = 3.101000000000000e+02; E_S_Te4 = 9.053145949550249; E_Pz_Te4 = 1.248468168248258; E_Pxstar_Te4 = 0.283034781457754; E_Pystar_Te4 = 0.283034781457754; E_Dz2_Te4 = 310; E_Dxzstar_Te4 = 310; E_Dyzstar_Te4 = 310; E_Dxystarstar_Te4 = 3.101000000000000e+02; E_Dx2~y2starstar_Te4 = 3.101000000000000e+02; V_S_S_Sigma_Mo_Te1 = 8.293257206941247e-04; V_S_P_Sigma_Mo_Te1 = -2.210381676877359; V_S_Pstar_Sigma_Mo_Te1 = 0.930927439388893; V_S_D_Sigma_Mo_Te1 = 0; V_S_Dstar_Sigma_Mo_Te1 = 0; V_S_Dstarstar_Sigma_Mo_Te1 = 0; V_P_S_Sigma_Mo_Te1 = 2.632827277437042; V_P_P_Sigma_Mo_Te1 = -1.282113457986652; V_P_P_Pi_Mo_Te1 = 0; V_P_Pstar_Sigma_Mo_Te1 = -1.421381832051276; V_P_Pstar_Pi_Mo_Te1 = 0; V_P_D_Sigma_Mo_Te1 = 0; V_P_D_Pi_Mo_Te1 = 0; V_P_Dstar_Sigma_Mo_Te1 = 0; V_P_Dstar_Pi_Mo_Te1 = 0; V_P_Dstarstar_Sigma_Mo_Te1 = 0; V_P_Dstarstar_Pi_Mo_Te1 = 0; V_Pstar_S_Sigma_Mo_Te1 = -3.159410329096239; V_Pstar_P_Sigma_Mo_Te1 = 3.292848328211020; V_Pstar_P_Pi_Mo_Te1 = 0; V_Pstar_Pstar_Sigma_Mo_Te1 = -4.004298286481387; V_Pstar_Pstar_Pi_Mo_Te1 = 1.937077113858978; V_Pstar_D_Sigma_Mo_Te1 = 0; V_Pstar_D_Pi_Mo_Te1 = 0; V_Pstar_Dstar_Sigma_Mo_Te1 = 0; V_Pstar_Dstar_Pi_Mo_Te1 = 0; V_Pstar_Dstarstar_Sigma_Mo_Te1 = 0; V_Pstar_Dstarstar_Pi_Mo_Te1 = 0; V_D_S_Sigma_Mo_Te1 = -7.461446185795305; V_D_P_Sigma_Mo_Te1 = 0; V_D_P_Pi_Mo_Te1 = -0.277241903605204; V_D_Pstar_Sigma_Mo_Te1 = 0; V_D_Pstar_Pi_Mo_Te1 = 1.600683409499759; V_D_D_Sigma_Mo_Te1 = 0; V_D_D_Pi_Mo_Te1 = 0; V_D_D_Delta_Mo_Te1 = 0; V_D_Dstar_Sigma_Mo_Te1 = 0; V_D_Dstar_Pi_Mo_Te1 = 0; V_D_Dstar_Delta_Mo_Te1 = 0; V_D_Dstarstar_Sigma_Mo_Te1 = 0; V_D_Dstarstar_Pi_Mo_Te1 = 0; V_D_Dstarstar_Delta_Mo_Te1 = 0; V_Dstar_S_Sigma_Mo_Te1 = 0.006487361053375; V_Dstar_P_Sigma_Mo_Te1 = 1.776969610229043; V_Dstar_P_Pi_Mo_Te1 = 0; V_Dstar_Pstar_Sigma_Mo_Te1 = 2.089021116544003; V_Dstar_Pstar_Pi_Mo_Te1 = -0.767437670713583; V_Dstar_D_Sigma_Mo_Te1 = 0; V_Dstar_D_Pi_Mo_Te1 = 0; V_Dstar_D_Delta_Mo_Te1 = 0; V_Dstar_Dstar_Sigma_Mo_Te1 = 0; V_Dstar_Dstar_Pi_Mo_Te1 = 0; V_Dstar_Dstar_Delta_Mo_Te1 = 0; V_Dstar_Dstarstar_Sigma_Mo_Te1 = 0; V_Dstar_Dstarstar_Pi_Mo_Te1 = 0; V_Dstar_Dstarstar_Delta_Mo_Te1 = 0; V_Dstarstar_S_Sigma_Mo_Te1 = 1.239529193293752; V_Dstarstar_P_Sigma_Mo_Te1 = 2.143435101724561; V_Dstarstar_P_Pi_Mo_Te1 = 0; V_Dstarstar_Pstar_Sigma_Mo_Te1 = -2.168292484043647; V_Dstarstar_Pstar_Pi_Mo_Te1 = 0.925482692483097; V_Dstarstar_D_Sigma_Mo_Te1 = 0; V_Dstarstar_D_Pi_Mo_Te1 = 0; V_Dstarstar_D_Delta_Mo_Te1 = 0; V_Dstarstar_Dstar_Sigma_Mo_Te1 = 0; V_Dstarstar_Dstar_Pi_Mo_Te1 = 0; V_Dstarstar_Dstar_Delta_Mo_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Mo_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Mo_Te1 = 0; V_S_S_Sigma_Te1_Mo = 8.293257206941247e-04; V_S_P_Sigma_Te1_Mo = -2.632827277437042; V_S_Pstar_Sigma_Te1_Mo = 3.159410329096239; V_S_D_Sigma_Te1_Mo = -7.461446185795305; V_S_Dstar_Sigma_Te1_Mo = 0.006487361053375; V_S_Dstarstar_Sigma_Te1_Mo = 1.239529193293752; V_P_S_Sigma_Te1_Mo = -2.632827277437042; V_P_P_Sigma_Te1_Mo = -1.282113457986652; V_P_P_Pi_Te1_Mo = 0; V_P_Pstar_Sigma_Te1_Mo = 3.292848328211020; V_P_Pstar_Pi_Te1_Mo = 0; V_P_D_Sigma_Te1_Mo = 0; V_P_D_Pi_Te1_Mo = 0.277241903605204; V_P_Dstar_Sigma_Te1_Mo = -1.776969610229043; V_P_Dstar_Pi_Te1_Mo = 0; V_P_Dstarstar_Sigma_Te1_Mo = -2.143435101724561; V_P_Dstarstar_Pi_Te1_Mo = 0; V_Pstar_S_Sigma_Te1_Mo = -0.930927439388893; V_Pstar_P_Sigma_Te1_Mo = -1.421381832051276; V_Pstar_P_Pi_Te1_Mo = 0; V_Pstar_Pstar_Sigma_Te1_Mo = -4.004298286481387; V_Pstar_Pstar_Pi_Te1_Mo = 1.937077113858978; V_Pstar_D_Sigma_Te1_Mo = 0; V_Pstar_D_Pi_Te1_Mo = -1.600683409499759; V_Pstar_Dstar_Sigma_Te1_Mo = -2.089021116544003; V_Pstar_Dstar_Pi_Te1_Mo = 0.767437670713583; V_Pstar_Dstarstar_Sigma_Te1_Mo = 2.168292484043647; V_Pstar_Dstarstar_Pi_Te1_Mo = -0.925482692483097; V_D_S_Sigma_Te1_Mo = -7.461446185795305; V_D_P_Sigma_Te1_Mo = 0; V_D_P_Pi_Te1_Mo = 0; V_D_Pstar_Sigma_Te1_Mo = 0; V_D_Pstar_Pi_Te1_Mo = 0; V_D_D_Sigma_Te1_Mo = 0; V_D_D_Pi_Te1_Mo = 0; V_D_D_Delta_Te1_Mo = 0; V_D_Dstar_Sigma_Te1_Mo = 0; V_D_Dstar_Pi_Te1_Mo = 0; V_D_Dstar_Delta_Te1_Mo = 0; V_D_Dstarstar_Sigma_Te1_Mo = 0; V_D_Dstarstar_Pi_Te1_Mo = 0; V_D_Dstarstar_Delta_Te1_Mo = 0; V_Dstar_S_Sigma_Te1_Mo = 0; V_Dstar_P_Sigma_Te1_Mo = 0; V_Dstar_P_Pi_Te1_Mo = 0; V_Dstar_Pstar_Sigma_Te1_Mo = 0; V_Dstar_Pstar_Pi_Te1_Mo = 0; V_Dstar_D_Sigma_Te1_Mo = 0; V_Dstar_D_Pi_Te1_Mo = 0; V_Dstar_D_Delta_Te1_Mo = 0; V_Dstar_Dstar_Sigma_Te1_Mo = 0; V_Dstar_Dstar_Pi_Te1_Mo = 0; V_Dstar_Dstar_Delta_Te1_Mo = 0; V_Dstar_Dstarstar_Sigma_Te1_Mo = 0; V_Dstar_Dstarstar_Pi_Te1_Mo = 0; V_Dstar_Dstarstar_Delta_Te1_Mo = 0; V_Dstarstar_S_Sigma_Te1_Mo = 0; V_Dstarstar_P_Sigma_Te1_Mo = 0; V_Dstarstar_P_Pi_Te1_Mo = 0; V_Dstarstar_Pstar_Sigma_Te1_Mo = 0; V_Dstarstar_Pstar_Pi_Te1_Mo = 0; V_Dstarstar_D_Sigma_Te1_Mo = 0; V_Dstarstar_D_Pi_Te1_Mo = 0; V_Dstarstar_D_Delta_Te1_Mo = 0; V_Dstarstar_Dstar_Sigma_Te1_Mo = 0; V_Dstarstar_Dstar_Pi_Te1_Mo = 0; V_Dstarstar_Dstar_Delta_Te1_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Mo = 0; V_Dstarstar_Dstarstar_Pi_Te1_Mo = 0; V_Dstarstar_Dstarstar_Delta_Te1_Mo = 0; V_S_S_Sigma_Mo_Te2 = 8.293257206941247e-04; V_S_P_Sigma_Mo_Te2 = -2.210381676877359; V_S_Pstar_Sigma_Mo_Te2 = 0.930927439388893; V_S_D_Sigma_Mo_Te2 = 0; V_S_Dstar_Sigma_Mo_Te2 = 0; V_S_Dstarstar_Sigma_Mo_Te2 = 0; V_P_S_Sigma_Mo_Te2 = 2.632827277437042; V_P_P_Sigma_Mo_Te2 = -1.282113457986652; V_P_P_Pi_Mo_Te2 = 0; V_P_Pstar_Sigma_Mo_Te2 = -1.421381832051276; V_P_Pstar_Pi_Mo_Te2 = 0; V_P_D_Sigma_Mo_Te2 = 0; V_P_D_Pi_Mo_Te2 = 0; V_P_Dstar_Sigma_Mo_Te2 = 0; V_P_Dstar_Pi_Mo_Te2 = 0; V_P_Dstarstar_Sigma_Mo_Te2 = 0; V_P_Dstarstar_Pi_Mo_Te2 = 0; V_Pstar_S_Sigma_Mo_Te2 = -3.159410329096239; V_Pstar_P_Sigma_Mo_Te2 = 3.292848328211020; V_Pstar_P_Pi_Mo_Te2 = 0; V_Pstar_Pstar_Sigma_Mo_Te2 = -4.004298286481387; V_Pstar_Pstar_Pi_Mo_Te2 = 1.937077113858978; V_Pstar_D_Sigma_Mo_Te2 = 0; V_Pstar_D_Pi_Mo_Te2 = 0; V_Pstar_Dstar_Sigma_Mo_Te2 = 0; V_Pstar_Dstar_Pi_Mo_Te2 = 0; V_Pstar_Dstarstar_Sigma_Mo_Te2 = 0; V_Pstar_Dstarstar_Pi_Mo_Te2 = 0; V_D_S_Sigma_Mo_Te2 = -7.461446185795305; V_D_P_Sigma_Mo_Te2 = 0; V_D_P_Pi_Mo_Te2 = -0.277241903605204; V_D_Pstar_Sigma_Mo_Te2 = 0; V_D_Pstar_Pi_Mo_Te2 = 1.600683409499759; V_D_D_Sigma_Mo_Te2 = 0; V_D_D_Pi_Mo_Te2 = 0; V_D_D_Delta_Mo_Te2 = 0; V_D_Dstar_Sigma_Mo_Te2 = 0; V_D_Dstar_Pi_Mo_Te2 = 0; V_D_Dstar_Delta_Mo_Te2 = 0; V_D_Dstarstar_Sigma_Mo_Te2 = 0; V_D_Dstarstar_Pi_Mo_Te2 = 0; V_D_Dstarstar_Delta_Mo_Te2 = 0; V_Dstar_S_Sigma_Mo_Te2 = 0.006487361053375; V_Dstar_P_Sigma_Mo_Te2 = 1.776969610229043; V_Dstar_P_Pi_Mo_Te2 = 0; V_Dstar_Pstar_Sigma_Mo_Te2 = 2.089021116544003; V_Dstar_Pstar_Pi_Mo_Te2 = -0.767437670713583; V_Dstar_D_Sigma_Mo_Te2 = 0; V_Dstar_D_Pi_Mo_Te2 = 0; V_Dstar_D_Delta_Mo_Te2 = 0; V_Dstar_Dstar_Sigma_Mo_Te2 = 0; V_Dstar_Dstar_Pi_Mo_Te2 = 0; V_Dstar_Dstar_Delta_Mo_Te2 = 0; V_Dstar_Dstarstar_Sigma_Mo_Te2 = 0; V_Dstar_Dstarstar_Pi_Mo_Te2 = 0; V_Dstar_Dstarstar_Delta_Mo_Te2 = 0; V_Dstarstar_S_Sigma_Mo_Te2 = 1.239529193293752; V_Dstarstar_P_Sigma_Mo_Te2 = 2.143435101724561; V_Dstarstar_P_Pi_Mo_Te2 = 0; V_Dstarstar_Pstar_Sigma_Mo_Te2 = -2.168292484043647; V_Dstarstar_Pstar_Pi_Mo_Te2 = 0.925482692483097; V_Dstarstar_D_Sigma_Mo_Te2 = 0; V_Dstarstar_D_Pi_Mo_Te2 = 0; V_Dstarstar_D_Delta_Mo_Te2 = 0; V_Dstarstar_Dstar_Sigma_Mo_Te2 = 0; V_Dstarstar_Dstar_Pi_Mo_Te2 = 0; V_Dstarstar_Dstar_Delta_Mo_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Mo_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Mo_Te2 = 0; V_S_S_Sigma_Te2_Mo = 8.293257206941247e-04; V_S_P_Sigma_Te2_Mo = -2.632827277437042; V_S_Pstar_Sigma_Te2_Mo = 3.159410329096239; V_S_D_Sigma_Te2_Mo = -7.461446185795305; V_S_Dstar_Sigma_Te2_Mo = 0.006487361053375; V_S_Dstarstar_Sigma_Te2_Mo = 1.239529193293752; V_P_S_Sigma_Te2_Mo = -2.632827277437042; V_P_P_Sigma_Te2_Mo = -1.282113457986652; V_P_P_Pi_Te2_Mo = 0; V_P_Pstar_Sigma_Te2_Mo = 3.292848328211020; V_P_Pstar_Pi_Te2_Mo = 0; V_P_D_Sigma_Te2_Mo = 0; V_P_D_Pi_Te2_Mo = 0.277241903605204; V_P_Dstar_Sigma_Te2_Mo = -1.776969610229043; V_P_Dstar_Pi_Te2_Mo = 0; V_P_Dstarstar_Sigma_Te2_Mo = -2.143435101724561; V_P_Dstarstar_Pi_Te2_Mo = 0; V_Pstar_S_Sigma_Te2_Mo = -0.930927439388893; V_Pstar_P_Sigma_Te2_Mo = -1.421381832051276; V_Pstar_P_Pi_Te2_Mo = 0; V_Pstar_Pstar_Sigma_Te2_Mo = -4.004298286481387; V_Pstar_Pstar_Pi_Te2_Mo = 1.937077113858978; V_Pstar_D_Sigma_Te2_Mo = 0; V_Pstar_D_Pi_Te2_Mo = -1.600683409499759; V_Pstar_Dstar_Sigma_Te2_Mo = -2.089021116544003; V_Pstar_Dstar_Pi_Te2_Mo = 0.767437670713583; V_Pstar_Dstarstar_Sigma_Te2_Mo = 2.168292484043647; V_Pstar_Dstarstar_Pi_Te2_Mo = -0.925482692483097; V_D_S_Sigma_Te2_Mo = -7.461446185795305; V_D_P_Sigma_Te2_Mo = 0; V_D_P_Pi_Te2_Mo = 0; V_D_Pstar_Sigma_Te2_Mo = 0; V_D_Pstar_Pi_Te2_Mo = 0; V_D_D_Sigma_Te2_Mo = 0; V_D_D_Pi_Te2_Mo = 0; V_D_D_Delta_Te2_Mo = 0; V_D_Dstar_Sigma_Te2_Mo = 0; V_D_Dstar_Pi_Te2_Mo = 0; V_D_Dstar_Delta_Te2_Mo = 0; V_D_Dstarstar_Sigma_Te2_Mo = 0; V_D_Dstarstar_Pi_Te2_Mo = 0; V_D_Dstarstar_Delta_Te2_Mo = 0; V_Dstar_S_Sigma_Te2_Mo = 0; V_Dstar_P_Sigma_Te2_Mo = 0; V_Dstar_P_Pi_Te2_Mo = 0; V_Dstar_Pstar_Sigma_Te2_Mo = 0; V_Dstar_Pstar_Pi_Te2_Mo = 0; V_Dstar_D_Sigma_Te2_Mo = 0; V_Dstar_D_Pi_Te2_Mo = 0; V_Dstar_D_Delta_Te2_Mo = 0; V_Dstar_Dstar_Sigma_Te2_Mo = 0; V_Dstar_Dstar_Pi_Te2_Mo = 0; V_Dstar_Dstar_Delta_Te2_Mo = 0; V_Dstar_Dstarstar_Sigma_Te2_Mo = 0; V_Dstar_Dstarstar_Pi_Te2_Mo = 0; V_Dstar_Dstarstar_Delta_Te2_Mo = 0; V_Dstarstar_S_Sigma_Te2_Mo = 0; V_Dstarstar_P_Sigma_Te2_Mo = 0; V_Dstarstar_P_Pi_Te2_Mo = 0; V_Dstarstar_Pstar_Sigma_Te2_Mo = 0; V_Dstarstar_Pstar_Pi_Te2_Mo = 0; V_Dstarstar_D_Sigma_Te2_Mo = 0; V_Dstarstar_D_Pi_Te2_Mo = 0; V_Dstarstar_D_Delta_Te2_Mo = 0; V_Dstarstar_Dstar_Sigma_Te2_Mo = 0; V_Dstarstar_Dstar_Pi_Te2_Mo = 0; V_Dstarstar_Dstar_Delta_Te2_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Mo = 0; V_Dstarstar_Dstarstar_Pi_Te2_Mo = 0; V_Dstarstar_Dstarstar_Delta_Te2_Mo = 0; V_S_S_Sigma_Mo_Te3 = 8.293257206941247e-04; V_S_P_Sigma_Mo_Te3 = -2.210381676877359; V_S_Pstar_Sigma_Mo_Te3 = 0.930927439388893; V_S_D_Sigma_Mo_Te3 = 0; V_S_Dstar_Sigma_Mo_Te3 = 0; V_S_Dstarstar_Sigma_Mo_Te3 = 0; V_P_S_Sigma_Mo_Te3 = 2.632827277437042; V_P_P_Sigma_Mo_Te3 = -1.282113457986652; V_P_P_Pi_Mo_Te3 = 0; V_P_Pstar_Sigma_Mo_Te3 = -1.421381832051276; V_P_Pstar_Pi_Mo_Te3 = 0; V_P_D_Sigma_Mo_Te3 = 0; V_P_D_Pi_Mo_Te3 = 0; V_P_Dstar_Sigma_Mo_Te3 = 0; V_P_Dstar_Pi_Mo_Te3 = 0; V_P_Dstarstar_Sigma_Mo_Te3 = 0; V_P_Dstarstar_Pi_Mo_Te3 = 0; V_Pstar_S_Sigma_Mo_Te3 = -3.159410329096239; V_Pstar_P_Sigma_Mo_Te3 = 3.292848328211020; V_Pstar_P_Pi_Mo_Te3 = 0; V_Pstar_Pstar_Sigma_Mo_Te3 = -4.004298286481387; V_Pstar_Pstar_Pi_Mo_Te3 = 1.937077113858978; V_Pstar_D_Sigma_Mo_Te3 = 0; V_Pstar_D_Pi_Mo_Te3 = 0; V_Pstar_Dstar_Sigma_Mo_Te3 = 0; V_Pstar_Dstar_Pi_Mo_Te3 = 0; V_Pstar_Dstarstar_Sigma_Mo_Te3 = 0; V_Pstar_Dstarstar_Pi_Mo_Te3 = 0; V_D_S_Sigma_Mo_Te3 = -7.461446185795305; V_D_P_Sigma_Mo_Te3 = 0; V_D_P_Pi_Mo_Te3 = -0.277241903605204; V_D_Pstar_Sigma_Mo_Te3 = 0; V_D_Pstar_Pi_Mo_Te3 = 1.600683409499759; V_D_D_Sigma_Mo_Te3 = 0; V_D_D_Pi_Mo_Te3 = 0; V_D_D_Delta_Mo_Te3 = 0; V_D_Dstar_Sigma_Mo_Te3 = 0; V_D_Dstar_Pi_Mo_Te3 = 0; V_D_Dstar_Delta_Mo_Te3 = 0; V_D_Dstarstar_Sigma_Mo_Te3 = 0; V_D_Dstarstar_Pi_Mo_Te3 = 0; V_D_Dstarstar_Delta_Mo_Te3 = 0; V_Dstar_S_Sigma_Mo_Te3 = 0.006487361053375; V_Dstar_P_Sigma_Mo_Te3 = 1.776969610229043; V_Dstar_P_Pi_Mo_Te3 = 0; V_Dstar_Pstar_Sigma_Mo_Te3 = 2.089021116544003; V_Dstar_Pstar_Pi_Mo_Te3 = -0.767437670713583; V_Dstar_D_Sigma_Mo_Te3 = 0; V_Dstar_D_Pi_Mo_Te3 = 0; V_Dstar_D_Delta_Mo_Te3 = 0; V_Dstar_Dstar_Sigma_Mo_Te3 = 0; V_Dstar_Dstar_Pi_Mo_Te3 = 0; V_Dstar_Dstar_Delta_Mo_Te3 = 0; V_Dstar_Dstarstar_Sigma_Mo_Te3 = 0; V_Dstar_Dstarstar_Pi_Mo_Te3 = 0; V_Dstar_Dstarstar_Delta_Mo_Te3 = 0; V_Dstarstar_S_Sigma_Mo_Te3 = 1.239529193293752; V_Dstarstar_P_Sigma_Mo_Te3 = 2.143435101724561; V_Dstarstar_P_Pi_Mo_Te3 = 0; V_Dstarstar_Pstar_Sigma_Mo_Te3 = -2.168292484043647; V_Dstarstar_Pstar_Pi_Mo_Te3 = 0.925482692483097; V_Dstarstar_D_Sigma_Mo_Te3 = 0; V_Dstarstar_D_Pi_Mo_Te3 = 0; V_Dstarstar_D_Delta_Mo_Te3 = 0; V_Dstarstar_Dstar_Sigma_Mo_Te3 = 0; V_Dstarstar_Dstar_Pi_Mo_Te3 = 0; V_Dstarstar_Dstar_Delta_Mo_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Mo_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Mo_Te3 = 0; V_S_S_Sigma_Te3_Mo = 8.293257206941247e-04; V_S_P_Sigma_Te3_Mo = -2.632827277437042; V_S_Pstar_Sigma_Te3_Mo = 3.159410329096239; V_S_D_Sigma_Te3_Mo = -7.461446185795305; V_S_Dstar_Sigma_Te3_Mo = 0.006487361053375; V_S_Dstarstar_Sigma_Te3_Mo = 1.239529193293752; V_P_S_Sigma_Te3_Mo = -2.632827277437042; V_P_P_Sigma_Te3_Mo = -1.282113457986652; V_P_P_Pi_Te3_Mo = 0; V_P_Pstar_Sigma_Te3_Mo = 3.292848328211020; V_P_Pstar_Pi_Te3_Mo = 0; V_P_D_Sigma_Te3_Mo = 0; V_P_D_Pi_Te3_Mo = 0.277241903605204; V_P_Dstar_Sigma_Te3_Mo = -1.776969610229043; V_P_Dstar_Pi_Te3_Mo = 0; V_P_Dstarstar_Sigma_Te3_Mo = -2.143435101724561; V_P_Dstarstar_Pi_Te3_Mo = 0; V_Pstar_S_Sigma_Te3_Mo = -0.930927439388893; V_Pstar_P_Sigma_Te3_Mo = -1.421381832051276; V_Pstar_P_Pi_Te3_Mo = 0; V_Pstar_Pstar_Sigma_Te3_Mo = -4.004298286481387; V_Pstar_Pstar_Pi_Te3_Mo = 1.937077113858978; V_Pstar_D_Sigma_Te3_Mo = 0; V_Pstar_D_Pi_Te3_Mo = -1.600683409499759; V_Pstar_Dstar_Sigma_Te3_Mo = -2.089021116544003; V_Pstar_Dstar_Pi_Te3_Mo = 0.767437670713583; V_Pstar_Dstarstar_Sigma_Te3_Mo = 2.168292484043647; V_Pstar_Dstarstar_Pi_Te3_Mo = -0.925482692483097; V_D_S_Sigma_Te3_Mo = -7.461446185795305; V_D_P_Sigma_Te3_Mo = 0; V_D_P_Pi_Te3_Mo = 0; V_D_Pstar_Sigma_Te3_Mo = 0; V_D_Pstar_Pi_Te3_Mo = 0; V_D_D_Sigma_Te3_Mo = 0; V_D_D_Pi_Te3_Mo = 0; V_D_D_Delta_Te3_Mo = 0; V_D_Dstar_Sigma_Te3_Mo = 0; V_D_Dstar_Pi_Te3_Mo = 0; V_D_Dstar_Delta_Te3_Mo = 0; V_D_Dstarstar_Sigma_Te3_Mo = 0; V_D_Dstarstar_Pi_Te3_Mo = 0; V_D_Dstarstar_Delta_Te3_Mo = 0; V_Dstar_S_Sigma_Te3_Mo = 0; V_Dstar_P_Sigma_Te3_Mo = 0; V_Dstar_P_Pi_Te3_Mo = 0; V_Dstar_Pstar_Sigma_Te3_Mo = 0; V_Dstar_Pstar_Pi_Te3_Mo = 0; V_Dstar_D_Sigma_Te3_Mo = 0; V_Dstar_D_Pi_Te3_Mo = 0; V_Dstar_D_Delta_Te3_Mo = 0; V_Dstar_Dstar_Sigma_Te3_Mo = 0; V_Dstar_Dstar_Pi_Te3_Mo = 0; V_Dstar_Dstar_Delta_Te3_Mo = 0; V_Dstar_Dstarstar_Sigma_Te3_Mo = 0; V_Dstar_Dstarstar_Pi_Te3_Mo = 0; V_Dstar_Dstarstar_Delta_Te3_Mo = 0; V_Dstarstar_S_Sigma_Te3_Mo = 0; V_Dstarstar_P_Sigma_Te3_Mo = 0; V_Dstarstar_P_Pi_Te3_Mo = 0; V_Dstarstar_Pstar_Sigma_Te3_Mo = 0; V_Dstarstar_Pstar_Pi_Te3_Mo = 0; V_Dstarstar_D_Sigma_Te3_Mo = 0; V_Dstarstar_D_Pi_Te3_Mo = 0; V_Dstarstar_D_Delta_Te3_Mo = 0; V_Dstarstar_Dstar_Sigma_Te3_Mo = 0; V_Dstarstar_Dstar_Pi_Te3_Mo = 0; V_Dstarstar_Dstar_Delta_Te3_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Mo = 0; V_Dstarstar_Dstarstar_Pi_Te3_Mo = 0; V_Dstarstar_Dstarstar_Delta_Te3_Mo = 0; V_S_S_Sigma_Mo_Te4 = 8.293257206941247e-04; V_S_P_Sigma_Mo_Te4 = -2.210381676877359; V_S_Pstar_Sigma_Mo_Te4 = 0.930927439388893; V_S_D_Sigma_Mo_Te4 = 0; V_S_Dstar_Sigma_Mo_Te4 = 0; V_S_Dstarstar_Sigma_Mo_Te4 = 0; V_P_S_Sigma_Mo_Te4 = 2.632827277437042; V_P_P_Sigma_Mo_Te4 = -1.282113457986652; V_P_P_Pi_Mo_Te4 = 0; V_P_Pstar_Sigma_Mo_Te4 = -1.421381832051276; V_P_Pstar_Pi_Mo_Te4 = 0; V_P_D_Sigma_Mo_Te4 = 0; V_P_D_Pi_Mo_Te4 = 0; V_P_Dstar_Sigma_Mo_Te4 = 0; V_P_Dstar_Pi_Mo_Te4 = 0; V_P_Dstarstar_Sigma_Mo_Te4 = 0; V_P_Dstarstar_Pi_Mo_Te4 = 0; V_Pstar_S_Sigma_Mo_Te4 = -3.159410329096239; V_Pstar_P_Sigma_Mo_Te4 = 3.292848328211020; V_Pstar_P_Pi_Mo_Te4 = 0; V_Pstar_Pstar_Sigma_Mo_Te4 = -4.004298286481387; V_Pstar_Pstar_Pi_Mo_Te4 = 1.937077113858978; V_Pstar_D_Sigma_Mo_Te4 = 0; V_Pstar_D_Pi_Mo_Te4 = 0; V_Pstar_Dstar_Sigma_Mo_Te4 = 0; V_Pstar_Dstar_Pi_Mo_Te4 = 0; V_Pstar_Dstarstar_Sigma_Mo_Te4 = 0; V_Pstar_Dstarstar_Pi_Mo_Te4 = 0; V_D_S_Sigma_Mo_Te4 = -7.461446185795305; V_D_P_Sigma_Mo_Te4 = 0; V_D_P_Pi_Mo_Te4 = -0.277241903605204; V_D_Pstar_Sigma_Mo_Te4 = 0; V_D_Pstar_Pi_Mo_Te4 = 1.600683409499759; V_D_D_Sigma_Mo_Te4 = 0; V_D_D_Pi_Mo_Te4 = 0; V_D_D_Delta_Mo_Te4 = 0; V_D_Dstar_Sigma_Mo_Te4 = 0; V_D_Dstar_Pi_Mo_Te4 = 0; V_D_Dstar_Delta_Mo_Te4 = 0; V_D_Dstarstar_Sigma_Mo_Te4 = 0; V_D_Dstarstar_Pi_Mo_Te4 = 0; V_D_Dstarstar_Delta_Mo_Te4 = 0; V_Dstar_S_Sigma_Mo_Te4 = 0.006487361053375; V_Dstar_P_Sigma_Mo_Te4 = 1.776969610229043; V_Dstar_P_Pi_Mo_Te4 = 0; V_Dstar_Pstar_Sigma_Mo_Te4 = 2.089021116544003; V_Dstar_Pstar_Pi_Mo_Te4 = -0.767437670713583; V_Dstar_D_Sigma_Mo_Te4 = 0; V_Dstar_D_Pi_Mo_Te4 = 0; V_Dstar_D_Delta_Mo_Te4 = 0; V_Dstar_Dstar_Sigma_Mo_Te4 = 0; V_Dstar_Dstar_Pi_Mo_Te4 = 0; V_Dstar_Dstar_Delta_Mo_Te4 = 0; V_Dstar_Dstarstar_Sigma_Mo_Te4 = 0; V_Dstar_Dstarstar_Pi_Mo_Te4 = 0; V_Dstar_Dstarstar_Delta_Mo_Te4 = 0; V_Dstarstar_S_Sigma_Mo_Te4 = 1.239529193293752; V_Dstarstar_P_Sigma_Mo_Te4 = 2.143435101724561; V_Dstarstar_P_Pi_Mo_Te4 = 0; V_Dstarstar_Pstar_Sigma_Mo_Te4 = -2.168292484043647; V_Dstarstar_Pstar_Pi_Mo_Te4 = 0.925482692483097; V_Dstarstar_D_Sigma_Mo_Te4 = 0; V_Dstarstar_D_Pi_Mo_Te4 = 0; V_Dstarstar_D_Delta_Mo_Te4 = 0; V_Dstarstar_Dstar_Sigma_Mo_Te4 = 0; V_Dstarstar_Dstar_Pi_Mo_Te4 = 0; V_Dstarstar_Dstar_Delta_Mo_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Mo_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Mo_Te4 = 0; V_S_S_Sigma_Te4_Mo = 8.293257206941247e-04; V_S_P_Sigma_Te4_Mo = -2.632827277437042; V_S_Pstar_Sigma_Te4_Mo = 3.159410329096239; V_S_D_Sigma_Te4_Mo = -7.461446185795305; V_S_Dstar_Sigma_Te4_Mo = 0.006487361053375; V_S_Dstarstar_Sigma_Te4_Mo = 1.239529193293752; V_P_S_Sigma_Te4_Mo = -2.632827277437042; V_P_P_Sigma_Te4_Mo = -1.282113457986652; V_P_P_Pi_Te4_Mo = 0; V_P_Pstar_Sigma_Te4_Mo = 3.292848328211020; V_P_Pstar_Pi_Te4_Mo = 0; V_P_D_Sigma_Te4_Mo = 0; V_P_D_Pi_Te4_Mo = 0.277241903605204; V_P_Dstar_Sigma_Te4_Mo = -1.776969610229043; V_P_Dstar_Pi_Te4_Mo = 0; V_P_Dstarstar_Sigma_Te4_Mo = -2.143435101724561; V_P_Dstarstar_Pi_Te4_Mo = 0; V_Pstar_S_Sigma_Te4_Mo = -0.930927439388893; V_Pstar_P_Sigma_Te4_Mo = -1.421381832051276; V_Pstar_P_Pi_Te4_Mo = 0; V_Pstar_Pstar_Sigma_Te4_Mo = -4.004298286481387; V_Pstar_Pstar_Pi_Te4_Mo = 1.937077113858978; V_Pstar_D_Sigma_Te4_Mo = 0; V_Pstar_D_Pi_Te4_Mo = -1.600683409499759; V_Pstar_Dstar_Sigma_Te4_Mo = -2.089021116544003; V_Pstar_Dstar_Pi_Te4_Mo = 0.767437670713583; V_Pstar_Dstarstar_Sigma_Te4_Mo = 2.168292484043647; V_Pstar_Dstarstar_Pi_Te4_Mo = -0.925482692483097; V_D_S_Sigma_Te4_Mo = -7.461446185795305; V_D_P_Sigma_Te4_Mo = 0; V_D_P_Pi_Te4_Mo = 0; V_D_Pstar_Sigma_Te4_Mo = 0; V_D_Pstar_Pi_Te4_Mo = 0; V_D_D_Sigma_Te4_Mo = 0; V_D_D_Pi_Te4_Mo = 0; V_D_D_Delta_Te4_Mo = 0; V_D_Dstar_Sigma_Te4_Mo = 0; V_D_Dstar_Pi_Te4_Mo = 0; V_D_Dstar_Delta_Te4_Mo = 0; V_D_Dstarstar_Sigma_Te4_Mo = 0; V_D_Dstarstar_Pi_Te4_Mo = 0; V_D_Dstarstar_Delta_Te4_Mo = 0; V_Dstar_S_Sigma_Te4_Mo = 0; V_Dstar_P_Sigma_Te4_Mo = 0; V_Dstar_P_Pi_Te4_Mo = 0; V_Dstar_Pstar_Sigma_Te4_Mo = 0; V_Dstar_Pstar_Pi_Te4_Mo = 0; V_Dstar_D_Sigma_Te4_Mo = 0; V_Dstar_D_Pi_Te4_Mo = 0; V_Dstar_D_Delta_Te4_Mo = 0; V_Dstar_Dstar_Sigma_Te4_Mo = 0; V_Dstar_Dstar_Pi_Te4_Mo = 0; V_Dstar_Dstar_Delta_Te4_Mo = 0; V_Dstar_Dstarstar_Sigma_Te4_Mo = 0; V_Dstar_Dstarstar_Pi_Te4_Mo = 0; V_Dstar_Dstarstar_Delta_Te4_Mo = 0; V_Dstarstar_S_Sigma_Te4_Mo = 0; V_Dstarstar_P_Sigma_Te4_Mo = 0; V_Dstarstar_P_Pi_Te4_Mo = 0; V_Dstarstar_Pstar_Sigma_Te4_Mo = 0; V_Dstarstar_Pstar_Pi_Te4_Mo = 0; V_Dstarstar_D_Sigma_Te4_Mo = 0; V_Dstarstar_D_Pi_Te4_Mo = 0; V_Dstarstar_D_Delta_Te4_Mo = 0; V_Dstarstar_Dstar_Sigma_Te4_Mo = 0; V_Dstarstar_Dstar_Pi_Te4_Mo = 0; V_Dstarstar_Dstar_Delta_Te4_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Mo = 0; V_Dstarstar_Dstarstar_Pi_Te4_Mo = 0; V_Dstarstar_Dstarstar_Delta_Te4_Mo = 0; V_S_S_Sigma_Mo_Mo = 0.048164195402895; V_S_P_Sigma_Mo_Mo = 0; V_S_Pstar_Sigma_Mo_Mo = -9.145145125564267e-04; V_S_D_Sigma_Mo_Mo = -8.220983979002003e-04; V_S_Dstar_Sigma_Mo_Mo = 0; V_S_Dstarstar_Sigma_Mo_Mo = 0.179438811113113; V_P_S_Sigma_Mo_Mo = 0; V_P_P_Sigma_Mo_Mo = 0; V_P_P_Pi_Mo_Mo = 1.372511019314363; V_P_Pstar_Sigma_Mo_Mo = 0; V_P_Pstar_Pi_Mo_Mo = 0; V_P_D_Sigma_Mo_Mo = 0; V_P_D_Pi_Mo_Mo = 0; V_P_Dstar_Sigma_Mo_Mo = 0; V_P_Dstar_Pi_Mo_Mo = -0.514335806755251; V_P_Dstarstar_Sigma_Mo_Mo = 0; V_P_Dstarstar_Pi_Mo_Mo = 0; V_Pstar_S_Sigma_Mo_Mo = 9.145145125564267e-04; V_Pstar_P_Sigma_Mo_Mo = 0; V_Pstar_P_Pi_Mo_Mo = 0; V_Pstar_Pstar_Sigma_Mo_Mo = -0.305206480763651; V_Pstar_Pstar_Pi_Mo_Mo = -5.914661420866601; V_Pstar_D_Sigma_Mo_Mo = -2.365503215093512; V_Pstar_D_Pi_Mo_Mo = 0; V_Pstar_Dstar_Sigma_Mo_Mo = 0; V_Pstar_Dstar_Pi_Mo_Mo = 0; V_Pstar_Dstarstar_Sigma_Mo_Mo = -0.781118650169757; V_Pstar_Dstarstar_Pi_Mo_Mo = 1.329931905235724; V_D_S_Sigma_Mo_Mo = -8.220983979002003e-04; V_D_P_Sigma_Mo_Mo = 0; V_D_P_Pi_Mo_Mo = 0; V_D_Pstar_Sigma_Mo_Mo = 2.365503215093512; V_D_Pstar_Pi_Mo_Mo = 0; V_D_D_Sigma_Mo_Mo = 0; V_D_D_Pi_Mo_Mo = 0; V_D_D_Delta_Mo_Mo = 0.470553667632519; V_D_Dstar_Sigma_Mo_Mo = 0; V_D_Dstar_Pi_Mo_Mo = 0; V_D_Dstar_Delta_Mo_Mo = 0; V_D_Dstarstar_Sigma_Mo_Mo = -0.496128941305319; V_D_Dstarstar_Pi_Mo_Mo = 0; V_D_Dstarstar_Delta_Mo_Mo = 0; V_Dstar_S_Sigma_Mo_Mo = 0; V_Dstar_P_Sigma_Mo_Mo = 0; V_Dstar_P_Pi_Mo_Mo = 0.514335806755251; V_Dstar_Pstar_Sigma_Mo_Mo = 0; V_Dstar_Pstar_Pi_Mo_Mo = 0; V_Dstar_D_Sigma_Mo_Mo = 0; V_Dstar_D_Pi_Mo_Mo = 0; V_Dstar_D_Delta_Mo_Mo = 0; V_Dstar_Dstar_Sigma_Mo_Mo = 0; V_Dstar_Dstar_Pi_Mo_Mo = -0.065025931764323; V_Dstar_Dstar_Delta_Mo_Mo = -0.142618221012309; V_Dstar_Dstarstar_Sigma_Mo_Mo = 0; V_Dstar_Dstarstar_Pi_Mo_Mo = 0; V_Dstar_Dstarstar_Delta_Mo_Mo = 0; V_Dstarstar_S_Sigma_Mo_Mo = 0.179438811113113; V_Dstarstar_P_Sigma_Mo_Mo = 0; V_Dstarstar_P_Pi_Mo_Mo = 0; V_Dstarstar_Pstar_Sigma_Mo_Mo = 0.781118650169757; V_Dstarstar_Pstar_Pi_Mo_Mo = -1.329931905235724; V_Dstarstar_D_Sigma_Mo_Mo = -0.496128941305319; V_Dstarstar_D_Pi_Mo_Mo = 0; V_Dstarstar_D_Delta_Mo_Mo = 0; V_Dstarstar_Dstar_Sigma_Mo_Mo = 0; V_Dstarstar_Dstar_Pi_Mo_Mo = 0; V_Dstarstar_Dstar_Delta_Mo_Mo = 0; V_Dstarstar_Dstarstar_Sigma_Mo_Mo = -0.367808659383582; V_Dstarstar_Dstarstar_Pi_Mo_Mo = 0.299584252561866; V_Dstarstar_Dstarstar_Delta_Mo_Mo = 0; V_S_S_Sigma_Te1_Te1 = -0.048710060416285; V_S_P_Sigma_Te1_Te1 = 0; V_S_Pstar_Sigma_Te1_Te1 = 0.128189246239267; V_S_D_Sigma_Te1_Te1 = 0; V_S_Dstar_Sigma_Te1_Te1 = 0; V_S_Dstarstar_Sigma_Te1_Te1 = 0; V_P_S_Sigma_Te1_Te1 = 0; V_P_P_Sigma_Te1_Te1 = -1.126095715321920; V_P_P_Pi_Te1_Te1 = -0.255051157637103; V_P_Pstar_Sigma_Te1_Te1 = 0; V_P_Pstar_Pi_Te1_Te1 = 0; V_P_D_Sigma_Te1_Te1 = 0; V_P_D_Pi_Te1_Te1 = 0; V_P_Dstar_Sigma_Te1_Te1 = 0; V_P_Dstar_Pi_Te1_Te1 = 0; V_P_Dstarstar_Sigma_Te1_Te1 = 0; V_P_Dstarstar_Pi_Te1_Te1 = 0; V_Pstar_S_Sigma_Te1_Te1 = -0.128189246239267; V_Pstar_P_Sigma_Te1_Te1 = 0; V_Pstar_P_Pi_Te1_Te1 = 0; V_Pstar_Pstar_Sigma_Te1_Te1 = 0.727165610734563; V_Pstar_Pstar_Pi_Te1_Te1 = -0.009477849842464; V_Pstar_D_Sigma_Te1_Te1 = 0; V_Pstar_D_Pi_Te1_Te1 = 0; V_Pstar_Dstar_Sigma_Te1_Te1 = 0; V_Pstar_Dstar_Pi_Te1_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Pstar_Dstarstar_Pi_Te1_Te1 = 0; V_D_S_Sigma_Te1_Te1 = 0; V_D_P_Sigma_Te1_Te1 = 0; V_D_P_Pi_Te1_Te1 = 0; V_D_Pstar_Sigma_Te1_Te1 = 0; V_D_Pstar_Pi_Te1_Te1 = 0; V_D_D_Sigma_Te1_Te1 = 0; V_D_D_Pi_Te1_Te1 = 0; V_D_D_Delta_Te1_Te1 = 0; V_D_Dstar_Sigma_Te1_Te1 = 0; V_D_Dstar_Pi_Te1_Te1 = 0; V_D_Dstar_Delta_Te1_Te1 = 0; V_D_Dstarstar_Sigma_Te1_Te1 = 0; V_D_Dstarstar_Pi_Te1_Te1 = 0; V_D_Dstarstar_Delta_Te1_Te1 = 0; V_Dstar_S_Sigma_Te1_Te1 = 0; V_Dstar_P_Sigma_Te1_Te1 = 0; V_Dstar_P_Pi_Te1_Te1 = 0; V_Dstar_Pstar_Sigma_Te1_Te1 = 0; V_Dstar_Pstar_Pi_Te1_Te1 = 0; V_Dstar_D_Sigma_Te1_Te1 = 0; V_Dstar_D_Pi_Te1_Te1 = 0; V_Dstar_D_Delta_Te1_Te1 = 0; V_Dstar_Dstar_Sigma_Te1_Te1 = 0; V_Dstar_Dstar_Pi_Te1_Te1 = 0; V_Dstar_Dstar_Delta_Te1_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Dstar_Dstarstar_Pi_Te1_Te1 = 0; V_Dstar_Dstarstar_Delta_Te1_Te1 = 0; V_Dstarstar_S_Sigma_Te1_Te1 = 0; V_Dstarstar_P_Sigma_Te1_Te1 = 0; V_Dstarstar_P_Pi_Te1_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Pstar_Pi_Te1_Te1 = 0; V_Dstarstar_D_Sigma_Te1_Te1 = 0; V_Dstarstar_D_Pi_Te1_Te1 = 0; V_Dstarstar_D_Delta_Te1_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Dstar_Pi_Te1_Te1 = 0; V_Dstarstar_Dstar_Delta_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te1 = 0; V_S_S_Sigma_Te2_Te2 = -0.048710060416285; V_S_P_Sigma_Te2_Te2 = 0; V_S_Pstar_Sigma_Te2_Te2 = 0.128189246239267; V_S_D_Sigma_Te2_Te2 = 0; V_S_Dstar_Sigma_Te2_Te2 = 0; V_S_Dstarstar_Sigma_Te2_Te2 = 0; V_P_S_Sigma_Te2_Te2 = 0; V_P_P_Sigma_Te2_Te2 = -1.126095715321920; V_P_P_Pi_Te2_Te2 = -0.255051157637103; V_P_Pstar_Sigma_Te2_Te2 = 0; V_P_Pstar_Pi_Te2_Te2 = 0; V_P_D_Sigma_Te2_Te2 = 0; V_P_D_Pi_Te2_Te2 = 0; V_P_Dstar_Sigma_Te2_Te2 = 0; V_P_Dstar_Pi_Te2_Te2 = 0; V_P_Dstarstar_Sigma_Te2_Te2 = 0; V_P_Dstarstar_Pi_Te2_Te2 = 0; V_Pstar_S_Sigma_Te2_Te2 = -0.128189246239267; V_Pstar_P_Sigma_Te2_Te2 = 0; V_Pstar_P_Pi_Te2_Te2 = 0; V_Pstar_Pstar_Sigma_Te2_Te2 = 0.727165610734563; V_Pstar_Pstar_Pi_Te2_Te2 = -0.009477849842464; V_Pstar_D_Sigma_Te2_Te2 = 0; V_Pstar_D_Pi_Te2_Te2 = 0; V_Pstar_Dstar_Sigma_Te2_Te2 = 0; V_Pstar_Dstar_Pi_Te2_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Pstar_Dstarstar_Pi_Te2_Te2 = 0; V_D_S_Sigma_Te2_Te2 = 0; V_D_P_Sigma_Te2_Te2 = 0; V_D_P_Pi_Te2_Te2 = 0; V_D_Pstar_Sigma_Te2_Te2 = 0; V_D_Pstar_Pi_Te2_Te2 = 0; V_D_D_Sigma_Te2_Te2 = 0; V_D_D_Pi_Te2_Te2 = 0; V_D_D_Delta_Te2_Te2 = 0; V_D_Dstar_Sigma_Te2_Te2 = 0; V_D_Dstar_Pi_Te2_Te2 = 0; V_D_Dstar_Delta_Te2_Te2 = 0; V_D_Dstarstar_Sigma_Te2_Te2 = 0; V_D_Dstarstar_Pi_Te2_Te2 = 0; V_D_Dstarstar_Delta_Te2_Te2 = 0; V_Dstar_S_Sigma_Te2_Te2 = 0; V_Dstar_P_Sigma_Te2_Te2 = 0; V_Dstar_P_Pi_Te2_Te2 = 0; V_Dstar_Pstar_Sigma_Te2_Te2 = 0; V_Dstar_Pstar_Pi_Te2_Te2 = 0; V_Dstar_D_Sigma_Te2_Te2 = 0; V_Dstar_D_Pi_Te2_Te2 = 0; V_Dstar_D_Delta_Te2_Te2 = 0; V_Dstar_Dstar_Sigma_Te2_Te2 = 0; V_Dstar_Dstar_Pi_Te2_Te2 = 0; V_Dstar_Dstar_Delta_Te2_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Dstar_Dstarstar_Pi_Te2_Te2 = 0; V_Dstar_Dstarstar_Delta_Te2_Te2 = 0; V_Dstarstar_S_Sigma_Te2_Te2 = 0; V_Dstarstar_P_Sigma_Te2_Te2 = 0; V_Dstarstar_P_Pi_Te2_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Pstar_Pi_Te2_Te2 = 0; V_Dstarstar_D_Sigma_Te2_Te2 = 0; V_Dstarstar_D_Pi_Te2_Te2 = 0; V_Dstarstar_D_Delta_Te2_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Dstar_Pi_Te2_Te2 = 0; V_Dstarstar_Dstar_Delta_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te2 = 0; V_S_S_Sigma_Te3_Te3 = -0.048710060416285; V_S_P_Sigma_Te3_Te3 = 0; V_S_Pstar_Sigma_Te3_Te3 = 0.128189246239267; V_S_D_Sigma_Te3_Te3 = 0; V_S_Dstar_Sigma_Te3_Te3 = 0; V_S_Dstarstar_Sigma_Te3_Te3 = 0; V_P_S_Sigma_Te3_Te3 = 0; V_P_P_Sigma_Te3_Te3 = -1.126095715321920; V_P_P_Pi_Te3_Te3 = -0.255051157637103; V_P_Pstar_Sigma_Te3_Te3 = 0; V_P_Pstar_Pi_Te3_Te3 = 0; V_P_D_Sigma_Te3_Te3 = 0; V_P_D_Pi_Te3_Te3 = 0; V_P_Dstar_Sigma_Te3_Te3 = 0; V_P_Dstar_Pi_Te3_Te3 = 0; V_P_Dstarstar_Sigma_Te3_Te3 = 0; V_P_Dstarstar_Pi_Te3_Te3 = 0; V_Pstar_S_Sigma_Te3_Te3 = -0.128189246239267; V_Pstar_P_Sigma_Te3_Te3 = 0; V_Pstar_P_Pi_Te3_Te3 = 0; V_Pstar_Pstar_Sigma_Te3_Te3 = 0.727165610734563; V_Pstar_Pstar_Pi_Te3_Te3 = -0.009477849842464; V_Pstar_D_Sigma_Te3_Te3 = 0; V_Pstar_D_Pi_Te3_Te3 = 0; V_Pstar_Dstar_Sigma_Te3_Te3 = 0; V_Pstar_Dstar_Pi_Te3_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Pstar_Dstarstar_Pi_Te3_Te3 = 0; V_D_S_Sigma_Te3_Te3 = 0; V_D_P_Sigma_Te3_Te3 = 0; V_D_P_Pi_Te3_Te3 = 0; V_D_Pstar_Sigma_Te3_Te3 = 0; V_D_Pstar_Pi_Te3_Te3 = 0; V_D_D_Sigma_Te3_Te3 = 0; V_D_D_Pi_Te3_Te3 = 0; V_D_D_Delta_Te3_Te3 = 0; V_D_Dstar_Sigma_Te3_Te3 = 0; V_D_Dstar_Pi_Te3_Te3 = 0; V_D_Dstar_Delta_Te3_Te3 = 0; V_D_Dstarstar_Sigma_Te3_Te3 = 0; V_D_Dstarstar_Pi_Te3_Te3 = 0; V_D_Dstarstar_Delta_Te3_Te3 = 0; V_Dstar_S_Sigma_Te3_Te3 = 0; V_Dstar_P_Sigma_Te3_Te3 = 0; V_Dstar_P_Pi_Te3_Te3 = 0; V_Dstar_Pstar_Sigma_Te3_Te3 = 0; V_Dstar_Pstar_Pi_Te3_Te3 = 0; V_Dstar_D_Sigma_Te3_Te3 = 0; V_Dstar_D_Pi_Te3_Te3 = 0; V_Dstar_D_Delta_Te3_Te3 = 0; V_Dstar_Dstar_Sigma_Te3_Te3 = 0; V_Dstar_Dstar_Pi_Te3_Te3 = 0; V_Dstar_Dstar_Delta_Te3_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Dstar_Dstarstar_Pi_Te3_Te3 = 0; V_Dstar_Dstarstar_Delta_Te3_Te3 = 0; V_Dstarstar_S_Sigma_Te3_Te3 = 0; V_Dstarstar_P_Sigma_Te3_Te3 = 0; V_Dstarstar_P_Pi_Te3_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Pstar_Pi_Te3_Te3 = 0; V_Dstarstar_D_Sigma_Te3_Te3 = 0; V_Dstarstar_D_Pi_Te3_Te3 = 0; V_Dstarstar_D_Delta_Te3_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Dstar_Pi_Te3_Te3 = 0; V_Dstarstar_Dstar_Delta_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te3 = 0; V_S_S_Sigma_Te4_Te4 = -0.048710060416285; V_S_P_Sigma_Te4_Te4 = 0; V_S_Pstar_Sigma_Te4_Te4 = 0.128189246239267; V_S_D_Sigma_Te4_Te4 = 0; V_S_Dstar_Sigma_Te4_Te4 = 0; V_S_Dstarstar_Sigma_Te4_Te4 = 0; V_P_S_Sigma_Te4_Te4 = 0; V_P_P_Sigma_Te4_Te4 = -1.126095715321920; V_P_P_Pi_Te4_Te4 = -0.255051157637103; V_P_Pstar_Sigma_Te4_Te4 = 0; V_P_Pstar_Pi_Te4_Te4 = 0; V_P_D_Sigma_Te4_Te4 = 0; V_P_D_Pi_Te4_Te4 = 0; V_P_Dstar_Sigma_Te4_Te4 = 0; V_P_Dstar_Pi_Te4_Te4 = 0; V_P_Dstarstar_Sigma_Te4_Te4 = 0; V_P_Dstarstar_Pi_Te4_Te4 = 0; V_Pstar_S_Sigma_Te4_Te4 = -0.128189246239267; V_Pstar_P_Sigma_Te4_Te4 = 0; V_Pstar_P_Pi_Te4_Te4 = 0; V_Pstar_Pstar_Sigma_Te4_Te4 = 0.727165610734563; V_Pstar_Pstar_Pi_Te4_Te4 = -0.009477849842464; V_Pstar_D_Sigma_Te4_Te4 = 0; V_Pstar_D_Pi_Te4_Te4 = 0; V_Pstar_Dstar_Sigma_Te4_Te4 = 0; V_Pstar_Dstar_Pi_Te4_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Pstar_Dstarstar_Pi_Te4_Te4 = 0; V_D_S_Sigma_Te4_Te4 = 0; V_D_P_Sigma_Te4_Te4 = 0; V_D_P_Pi_Te4_Te4 = 0; V_D_Pstar_Sigma_Te4_Te4 = 0; V_D_Pstar_Pi_Te4_Te4 = 0; V_D_D_Sigma_Te4_Te4 = 0; V_D_D_Pi_Te4_Te4 = 0; V_D_D_Delta_Te4_Te4 = 0; V_D_Dstar_Sigma_Te4_Te4 = 0; V_D_Dstar_Pi_Te4_Te4 = 0; V_D_Dstar_Delta_Te4_Te4 = 0; V_D_Dstarstar_Sigma_Te4_Te4 = 0; V_D_Dstarstar_Pi_Te4_Te4 = 0; V_D_Dstarstar_Delta_Te4_Te4 = 0; V_Dstar_S_Sigma_Te4_Te4 = 0; V_Dstar_P_Sigma_Te4_Te4 = 0; V_Dstar_P_Pi_Te4_Te4 = 0; V_Dstar_Pstar_Sigma_Te4_Te4 = 0; V_Dstar_Pstar_Pi_Te4_Te4 = 0; V_Dstar_D_Sigma_Te4_Te4 = 0; V_Dstar_D_Pi_Te4_Te4 = 0; V_Dstar_D_Delta_Te4_Te4 = 0; V_Dstar_Dstar_Sigma_Te4_Te4 = 0; V_Dstar_Dstar_Pi_Te4_Te4 = 0; V_Dstar_Dstar_Delta_Te4_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Dstar_Dstarstar_Pi_Te4_Te4 = 0; V_Dstar_Dstarstar_Delta_Te4_Te4 = 0; V_Dstarstar_S_Sigma_Te4_Te4 = 0; V_Dstarstar_P_Sigma_Te4_Te4 = 0; V_Dstarstar_P_Pi_Te4_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Pstar_Pi_Te4_Te4 = 0; V_Dstarstar_D_Sigma_Te4_Te4 = 0; V_Dstarstar_D_Pi_Te4_Te4 = 0; V_Dstarstar_D_Delta_Te4_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Dstar_Pi_Te4_Te4 = 0; V_Dstarstar_Dstar_Delta_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te4 = 0; V_S_S_Sigma_Te1_Te2 = 0.001275075064301; V_S_P_Sigma_Te1_Te2 = 0; V_S_Pstar_Sigma_Te1_Te2 = 0; V_S_D_Sigma_Te1_Te2 = 0; V_S_Dstar_Sigma_Te1_Te2 = 0; V_S_Dstarstar_Sigma_Te1_Te2 = 0; V_P_S_Sigma_Te1_Te2 = 0; V_P_P_Sigma_Te1_Te2 = -0.001793980973372; V_P_P_Pi_Te1_Te2 = 0; V_P_Pstar_Sigma_Te1_Te2 = 0; V_P_Pstar_Pi_Te1_Te2 = 0; V_P_D_Sigma_Te1_Te2 = 0; V_P_D_Pi_Te1_Te2 = 0; V_P_Dstar_Sigma_Te1_Te2 = 0; V_P_Dstar_Pi_Te1_Te2 = 0; V_P_Dstarstar_Sigma_Te1_Te2 = 0; V_P_Dstarstar_Pi_Te1_Te2 = 0; V_Pstar_S_Sigma_Te1_Te2 = 0; V_Pstar_P_Sigma_Te1_Te2 = 0; V_Pstar_P_Pi_Te1_Te2 = 0; V_Pstar_Pstar_Sigma_Te1_Te2 = 0; V_Pstar_Pstar_Pi_Te1_Te2 = 0.014857739963327; V_Pstar_D_Sigma_Te1_Te2 = 0; V_Pstar_D_Pi_Te1_Te2 = 0; V_Pstar_Dstar_Sigma_Te1_Te2 = 0; V_Pstar_Dstar_Pi_Te1_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Pstar_Dstarstar_Pi_Te1_Te2 = 0; V_D_S_Sigma_Te1_Te2 = 0; V_D_P_Sigma_Te1_Te2 = 0; V_D_P_Pi_Te1_Te2 = 0; V_D_Pstar_Sigma_Te1_Te2 = 0; V_D_Pstar_Pi_Te1_Te2 = 0; V_D_D_Sigma_Te1_Te2 = 0; V_D_D_Pi_Te1_Te2 = 0; V_D_D_Delta_Te1_Te2 = 0; V_D_Dstar_Sigma_Te1_Te2 = 0; V_D_Dstar_Pi_Te1_Te2 = 0; V_D_Dstar_Delta_Te1_Te2 = 0; V_D_Dstarstar_Sigma_Te1_Te2 = 0; V_D_Dstarstar_Pi_Te1_Te2 = 0; V_D_Dstarstar_Delta_Te1_Te2 = 0; V_Dstar_S_Sigma_Te1_Te2 = 0; V_Dstar_P_Sigma_Te1_Te2 = 0; V_Dstar_P_Pi_Te1_Te2 = 0; V_Dstar_Pstar_Sigma_Te1_Te2 = 0; V_Dstar_Pstar_Pi_Te1_Te2 = 0; V_Dstar_D_Sigma_Te1_Te2 = 0; V_Dstar_D_Pi_Te1_Te2 = 0; V_Dstar_D_Delta_Te1_Te2 = 0; V_Dstar_Dstar_Sigma_Te1_Te2 = 0; V_Dstar_Dstar_Pi_Te1_Te2 = 0; V_Dstar_Dstar_Delta_Te1_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Dstar_Dstarstar_Pi_Te1_Te2 = 0; V_Dstar_Dstarstar_Delta_Te1_Te2 = 0; V_Dstarstar_S_Sigma_Te1_Te2 = 0; V_Dstarstar_P_Sigma_Te1_Te2 = 0; V_Dstarstar_P_Pi_Te1_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Pstar_Pi_Te1_Te2 = 0; V_Dstarstar_D_Sigma_Te1_Te2 = 0; V_Dstarstar_D_Pi_Te1_Te2 = 0; V_Dstarstar_D_Delta_Te1_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Dstar_Pi_Te1_Te2 = 0; V_Dstarstar_Dstar_Delta_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te2 = 0; V_S_S_Sigma_Te2_Te1 = 0.001275075064301; V_S_P_Sigma_Te2_Te1 = 0; V_S_Pstar_Sigma_Te2_Te1 = 0; V_S_D_Sigma_Te2_Te1 = 0; V_S_Dstar_Sigma_Te2_Te1 = 0; V_S_Dstarstar_Sigma_Te2_Te1 = 0; V_P_S_Sigma_Te2_Te1 = 0; V_P_P_Sigma_Te2_Te1 = -0.001793980973372; V_P_P_Pi_Te2_Te1 = 0; V_P_Pstar_Sigma_Te2_Te1 = 0; V_P_Pstar_Pi_Te2_Te1 = 0; V_P_D_Sigma_Te2_Te1 = 0; V_P_D_Pi_Te2_Te1 = 0; V_P_Dstar_Sigma_Te2_Te1 = 0; V_P_Dstar_Pi_Te2_Te1 = 0; V_P_Dstarstar_Sigma_Te2_Te1 = 0; V_P_Dstarstar_Pi_Te2_Te1 = 0; V_Pstar_S_Sigma_Te2_Te1 = 0; V_Pstar_P_Sigma_Te2_Te1 = 0; V_Pstar_P_Pi_Te2_Te1 = 0; V_Pstar_Pstar_Sigma_Te2_Te1 = 0; V_Pstar_Pstar_Pi_Te2_Te1 = 0.014857739963327; V_Pstar_D_Sigma_Te2_Te1 = 0; V_Pstar_D_Pi_Te2_Te1 = 0; V_Pstar_Dstar_Sigma_Te2_Te1 = 0; V_Pstar_Dstar_Pi_Te2_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Pstar_Dstarstar_Pi_Te2_Te1 = 0; V_D_S_Sigma_Te2_Te1 = 0; V_D_P_Sigma_Te2_Te1 = 0; V_D_P_Pi_Te2_Te1 = 0; V_D_Pstar_Sigma_Te2_Te1 = 0; V_D_Pstar_Pi_Te2_Te1 = 0; V_D_D_Sigma_Te2_Te1 = 0; V_D_D_Pi_Te2_Te1 = 0; V_D_D_Delta_Te2_Te1 = 0; V_D_Dstar_Sigma_Te2_Te1 = 0; V_D_Dstar_Pi_Te2_Te1 = 0; V_D_Dstar_Delta_Te2_Te1 = 0; V_D_Dstarstar_Sigma_Te2_Te1 = 0; V_D_Dstarstar_Pi_Te2_Te1 = 0; V_D_Dstarstar_Delta_Te2_Te1 = 0; V_Dstar_S_Sigma_Te2_Te1 = 0; V_Dstar_P_Sigma_Te2_Te1 = 0; V_Dstar_P_Pi_Te2_Te1 = 0; V_Dstar_Pstar_Sigma_Te2_Te1 = 0; V_Dstar_Pstar_Pi_Te2_Te1 = 0; V_Dstar_D_Sigma_Te2_Te1 = 0; V_Dstar_D_Pi_Te2_Te1 = 0; V_Dstar_D_Delta_Te2_Te1 = 0; V_Dstar_Dstar_Sigma_Te2_Te1 = 0; V_Dstar_Dstar_Pi_Te2_Te1 = 0; V_Dstar_Dstar_Delta_Te2_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Dstar_Dstarstar_Pi_Te2_Te1 = 0; V_Dstar_Dstarstar_Delta_Te2_Te1 = 0; V_Dstarstar_S_Sigma_Te2_Te1 = 0; V_Dstarstar_P_Sigma_Te2_Te1 = 0; V_Dstarstar_P_Pi_Te2_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Pstar_Pi_Te2_Te1 = 0; V_Dstarstar_D_Sigma_Te2_Te1 = 0; V_Dstarstar_D_Pi_Te2_Te1 = 0; V_Dstarstar_D_Delta_Te2_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Dstar_Pi_Te2_Te1 = 0; V_Dstarstar_Dstar_Delta_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te1 = 0; V_S_S_Sigma_Te3_Te4 = 0.001275075064301; V_S_P_Sigma_Te3_Te4 = 0; V_S_Pstar_Sigma_Te3_Te4 = 0; V_S_D_Sigma_Te3_Te4 = 0; V_S_Dstar_Sigma_Te3_Te4 = 0; V_S_Dstarstar_Sigma_Te3_Te4 = 0; V_P_S_Sigma_Te3_Te4 = 0; V_P_P_Sigma_Te3_Te4 = -0.001793980973372; V_P_P_Pi_Te3_Te4 = 0; V_P_Pstar_Sigma_Te3_Te4 = 0; V_P_Pstar_Pi_Te3_Te4 = 0; V_P_D_Sigma_Te3_Te4 = 0; V_P_D_Pi_Te3_Te4 = 0; V_P_Dstar_Sigma_Te3_Te4 = 0; V_P_Dstar_Pi_Te3_Te4 = 0; V_P_Dstarstar_Sigma_Te3_Te4 = 0; V_P_Dstarstar_Pi_Te3_Te4 = 0; V_Pstar_S_Sigma_Te3_Te4 = 0; V_Pstar_P_Sigma_Te3_Te4 = 0; V_Pstar_P_Pi_Te3_Te4 = 0; V_Pstar_Pstar_Sigma_Te3_Te4 = 0; V_Pstar_Pstar_Pi_Te3_Te4 = 0.014857739963327; V_Pstar_D_Sigma_Te3_Te4 = 0; V_Pstar_D_Pi_Te3_Te4 = 0; V_Pstar_Dstar_Sigma_Te3_Te4 = 0; V_Pstar_Dstar_Pi_Te3_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Pstar_Dstarstar_Pi_Te3_Te4 = 0; V_D_S_Sigma_Te3_Te4 = 0; V_D_P_Sigma_Te3_Te4 = 0; V_D_P_Pi_Te3_Te4 = 0; V_D_Pstar_Sigma_Te3_Te4 = 0; V_D_Pstar_Pi_Te3_Te4 = 0; V_D_D_Sigma_Te3_Te4 = 0; V_D_D_Pi_Te3_Te4 = 0; V_D_D_Delta_Te3_Te4 = 0; V_D_Dstar_Sigma_Te3_Te4 = 0; V_D_Dstar_Pi_Te3_Te4 = 0; V_D_Dstar_Delta_Te3_Te4 = 0; V_D_Dstarstar_Sigma_Te3_Te4 = 0; V_D_Dstarstar_Pi_Te3_Te4 = 0; V_D_Dstarstar_Delta_Te3_Te4 = 0; V_Dstar_S_Sigma_Te3_Te4 = 0; V_Dstar_P_Sigma_Te3_Te4 = 0; V_Dstar_P_Pi_Te3_Te4 = 0; V_Dstar_Pstar_Sigma_Te3_Te4 = 0; V_Dstar_Pstar_Pi_Te3_Te4 = 0; V_Dstar_D_Sigma_Te3_Te4 = 0; V_Dstar_D_Pi_Te3_Te4 = 0; V_Dstar_D_Delta_Te3_Te4 = 0; V_Dstar_Dstar_Sigma_Te3_Te4 = 0; V_Dstar_Dstar_Pi_Te3_Te4 = 0; V_Dstar_Dstar_Delta_Te3_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Dstar_Dstarstar_Pi_Te3_Te4 = 0; V_Dstar_Dstarstar_Delta_Te3_Te4 = 0; V_Dstarstar_S_Sigma_Te3_Te4 = 0; V_Dstarstar_P_Sigma_Te3_Te4 = 0; V_Dstarstar_P_Pi_Te3_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Pstar_Pi_Te3_Te4 = 0; V_Dstarstar_D_Sigma_Te3_Te4 = 0; V_Dstarstar_D_Pi_Te3_Te4 = 0; V_Dstarstar_D_Delta_Te3_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Dstar_Pi_Te3_Te4 = 0; V_Dstarstar_Dstar_Delta_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te4 = 0; V_S_S_Sigma_Te4_Te3 = 0.001275075064301; V_S_P_Sigma_Te4_Te3 = 0; V_S_Pstar_Sigma_Te4_Te3 = 0; V_S_D_Sigma_Te4_Te3 = 0; V_S_Dstar_Sigma_Te4_Te3 = 0; V_S_Dstarstar_Sigma_Te4_Te3 = 0; V_P_S_Sigma_Te4_Te3 = 0; V_P_P_Sigma_Te4_Te3 = -0.001793980973372; V_P_P_Pi_Te4_Te3 = 0; V_P_Pstar_Sigma_Te4_Te3 = 0; V_P_Pstar_Pi_Te4_Te3 = 0; V_P_D_Sigma_Te4_Te3 = 0; V_P_D_Pi_Te4_Te3 = 0; V_P_Dstar_Sigma_Te4_Te3 = 0; V_P_Dstar_Pi_Te4_Te3 = 0; V_P_Dstarstar_Sigma_Te4_Te3 = 0; V_P_Dstarstar_Pi_Te4_Te3 = 0; V_Pstar_S_Sigma_Te4_Te3 = 0; V_Pstar_P_Sigma_Te4_Te3 = 0; V_Pstar_P_Pi_Te4_Te3 = 0; V_Pstar_Pstar_Sigma_Te4_Te3 = 0; V_Pstar_Pstar_Pi_Te4_Te3 = 0.014857739963327; V_Pstar_D_Sigma_Te4_Te3 = 0; V_Pstar_D_Pi_Te4_Te3 = 0; V_Pstar_Dstar_Sigma_Te4_Te3 = 0; V_Pstar_Dstar_Pi_Te4_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Pstar_Dstarstar_Pi_Te4_Te3 = 0; V_D_S_Sigma_Te4_Te3 = 0; V_D_P_Sigma_Te4_Te3 = 0; V_D_P_Pi_Te4_Te3 = 0; V_D_Pstar_Sigma_Te4_Te3 = 0; V_D_Pstar_Pi_Te4_Te3 = 0; V_D_D_Sigma_Te4_Te3 = 0; V_D_D_Pi_Te4_Te3 = 0; V_D_D_Delta_Te4_Te3 = 0; V_D_Dstar_Sigma_Te4_Te3 = 0; V_D_Dstar_Pi_Te4_Te3 = 0; V_D_Dstar_Delta_Te4_Te3 = 0; V_D_Dstarstar_Sigma_Te4_Te3 = 0; V_D_Dstarstar_Pi_Te4_Te3 = 0; V_D_Dstarstar_Delta_Te4_Te3 = 0; V_Dstar_S_Sigma_Te4_Te3 = 0; V_Dstar_P_Sigma_Te4_Te3 = 0; V_Dstar_P_Pi_Te4_Te3 = 0; V_Dstar_Pstar_Sigma_Te4_Te3 = 0; V_Dstar_Pstar_Pi_Te4_Te3 = 0; V_Dstar_D_Sigma_Te4_Te3 = 0; V_Dstar_D_Pi_Te4_Te3 = 0; V_Dstar_D_Delta_Te4_Te3 = 0; V_Dstar_Dstar_Sigma_Te4_Te3 = 0; V_Dstar_Dstar_Pi_Te4_Te3 = 0; V_Dstar_Dstar_Delta_Te4_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Dstar_Dstarstar_Pi_Te4_Te3 = 0; V_Dstar_Dstarstar_Delta_Te4_Te3 = 0; V_Dstarstar_S_Sigma_Te4_Te3 = 0; V_Dstarstar_P_Sigma_Te4_Te3 = 0; V_Dstarstar_P_Pi_Te4_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Pstar_Pi_Te4_Te3 = 0; V_Dstarstar_D_Sigma_Te4_Te3 = 0; V_Dstarstar_D_Pi_Te4_Te3 = 0; V_Dstarstar_D_Delta_Te4_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Dstar_Pi_Te4_Te3 = 0; V_Dstarstar_Dstar_Delta_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te3 = 0; V_S_S_Sigma_Te2_Te3 = -0.863433907584956; V_S_P_Sigma_Te2_Te3 = 0.010589085086049; V_S_Pstar_Sigma_Te2_Te3 = 0.007436335576646; V_S_D_Sigma_Te2_Te3 = 0; V_S_Dstar_Sigma_Te2_Te3 = 0; V_S_Dstarstar_Sigma_Te2_Te3 = 0; V_P_S_Sigma_Te2_Te3 = -0.010589085086049; V_P_P_Sigma_Te2_Te3 = 0.338672015272888; V_P_P_Pi_Te2_Te3 = 0; V_P_Pstar_Sigma_Te2_Te3 = -2.701967412120287e-04; V_P_Pstar_Pi_Te2_Te3 = 0; V_P_D_Sigma_Te2_Te3 = 0; V_P_D_Pi_Te2_Te3 = 0; V_P_Dstar_Sigma_Te2_Te3 = 0; V_P_Dstar_Pi_Te2_Te3 = 0; V_P_Dstarstar_Sigma_Te2_Te3 = 0; V_P_Dstarstar_Pi_Te2_Te3 = 0; V_Pstar_S_Sigma_Te2_Te3 = -0.007436335576646; V_Pstar_P_Sigma_Te2_Te3 = -2.701967412120287e-04; V_Pstar_P_Pi_Te2_Te3 = 0; V_Pstar_Pstar_Sigma_Te2_Te3 = 0.070728046431865; V_Pstar_Pstar_Pi_Te2_Te3 = -0.329574115605738; V_Pstar_D_Sigma_Te2_Te3 = 0; V_Pstar_D_Pi_Te2_Te3 = 0; V_Pstar_Dstar_Sigma_Te2_Te3 = 0; V_Pstar_Dstar_Pi_Te2_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Pstar_Dstarstar_Pi_Te2_Te3 = 0; V_D_S_Sigma_Te2_Te3 = 0; V_D_P_Sigma_Te2_Te3 = 0; V_D_P_Pi_Te2_Te3 = 0; V_D_Pstar_Sigma_Te2_Te3 = 0; V_D_Pstar_Pi_Te2_Te3 = 0; V_D_D_Sigma_Te2_Te3 = 0; V_D_D_Pi_Te2_Te3 = 0; V_D_D_Delta_Te2_Te3 = 0; V_D_Dstar_Sigma_Te2_Te3 = 0; V_D_Dstar_Pi_Te2_Te3 = 0; V_D_Dstar_Delta_Te2_Te3 = 0; V_D_Dstarstar_Sigma_Te2_Te3 = 0; V_D_Dstarstar_Pi_Te2_Te3 = 0; V_D_Dstarstar_Delta_Te2_Te3 = 0; V_Dstar_S_Sigma_Te2_Te3 = 0; V_Dstar_P_Sigma_Te2_Te3 = 0; V_Dstar_P_Pi_Te2_Te3 = 0; V_Dstar_Pstar_Sigma_Te2_Te3 = 0; V_Dstar_Pstar_Pi_Te2_Te3 = 0; V_Dstar_D_Sigma_Te2_Te3 = 0; V_Dstar_D_Pi_Te2_Te3 = 0; V_Dstar_D_Delta_Te2_Te3 = 0; V_Dstar_Dstar_Sigma_Te2_Te3 = 0; V_Dstar_Dstar_Pi_Te2_Te3 = 0; V_Dstar_Dstar_Delta_Te2_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Dstar_Dstarstar_Pi_Te2_Te3 = 0; V_Dstar_Dstarstar_Delta_Te2_Te3 = 0; V_Dstarstar_S_Sigma_Te2_Te3 = 0; V_Dstarstar_P_Sigma_Te2_Te3 = 0; V_Dstarstar_P_Pi_Te2_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Pstar_Pi_Te2_Te3 = 0; V_Dstarstar_D_Sigma_Te2_Te3 = 0; V_Dstarstar_D_Pi_Te2_Te3 = 0; V_Dstarstar_D_Delta_Te2_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Dstar_Pi_Te2_Te3 = 0; V_Dstarstar_Dstar_Delta_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te3 = 0; V_S_S_Sigma_Te3_Te2 = -0.863433907584956; V_S_P_Sigma_Te3_Te2 = 0.010589085086049; V_S_Pstar_Sigma_Te3_Te2 = 0.007436335576646; V_S_D_Sigma_Te3_Te2 = 0; V_S_Dstar_Sigma_Te3_Te2 = 0; V_S_Dstarstar_Sigma_Te3_Te2 = 0; V_P_S_Sigma_Te3_Te2 = 0.010589085086049; V_P_P_Sigma_Te3_Te2 = 0.338672015272888; V_P_P_Pi_Te3_Te2 = 0; V_P_Pstar_Sigma_Te3_Te2 = -2.701967412120287e-04; V_P_Pstar_Pi_Te3_Te2 = 0; V_P_D_Sigma_Te3_Te2 = 0; V_P_D_Pi_Te3_Te2 = 0; V_P_Dstar_Sigma_Te3_Te2 = 0; V_P_Dstar_Pi_Te3_Te2 = 0; V_P_Dstarstar_Sigma_Te3_Te2 = 0; V_P_Dstarstar_Pi_Te3_Te2 = 0; V_Pstar_S_Sigma_Te3_Te2 = -0.007436335576646; V_Pstar_P_Sigma_Te3_Te2 = -2.701967412120287e-04; V_Pstar_P_Pi_Te3_Te2 = 0; V_Pstar_Pstar_Sigma_Te3_Te2 = 0.070728046431865; V_Pstar_Pstar_Pi_Te3_Te2 = -0.329574115605738; V_Pstar_D_Sigma_Te3_Te2 = 0; V_Pstar_D_Pi_Te3_Te2 = 0; V_Pstar_Dstar_Sigma_Te3_Te2 = 0; V_Pstar_Dstar_Pi_Te3_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Pstar_Dstarstar_Pi_Te3_Te2 = 0; V_D_S_Sigma_Te3_Te2 = 0; V_D_P_Sigma_Te3_Te2 = 0; V_D_P_Pi_Te3_Te2 = 0; V_D_Pstar_Sigma_Te3_Te2 = 0; V_D_Pstar_Pi_Te3_Te2 = 0; V_D_D_Sigma_Te3_Te2 = 0; V_D_D_Pi_Te3_Te2 = 0; V_D_D_Delta_Te3_Te2 = 0; V_D_Dstar_Sigma_Te3_Te2 = 0; V_D_Dstar_Pi_Te3_Te2 = 0; V_D_Dstar_Delta_Te3_Te2 = 0; V_D_Dstarstar_Sigma_Te3_Te2 = 0; V_D_Dstarstar_Pi_Te3_Te2 = 0; V_D_Dstarstar_Delta_Te3_Te2 = 0; V_Dstar_S_Sigma_Te3_Te2 = 0; V_Dstar_P_Sigma_Te3_Te2 = 0; V_Dstar_P_Pi_Te3_Te2 = 0; V_Dstar_Pstar_Sigma_Te3_Te2 = 0; V_Dstar_Pstar_Pi_Te3_Te2 = 0; V_Dstar_D_Sigma_Te3_Te2 = 0; V_Dstar_D_Pi_Te3_Te2 = 0; V_Dstar_D_Delta_Te3_Te2 = 0; V_Dstar_Dstar_Sigma_Te3_Te2 = 0; V_Dstar_Dstar_Pi_Te3_Te2 = 0; V_Dstar_Dstar_Delta_Te3_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Dstar_Dstarstar_Pi_Te3_Te2 = 0; V_Dstar_Dstarstar_Delta_Te3_Te2 = 0; V_Dstarstar_S_Sigma_Te3_Te2 = 0; V_Dstarstar_P_Sigma_Te3_Te2 = 0; V_Dstarstar_P_Pi_Te3_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Pstar_Pi_Te3_Te2 = 0; V_Dstarstar_D_Sigma_Te3_Te2 = 0; V_Dstarstar_D_Pi_Te3_Te2 = 0; V_Dstarstar_D_Delta_Te3_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Dstar_Pi_Te3_Te2 = 0; V_Dstarstar_Dstar_Delta_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te2 = 0; V_S_S_Sigma_Te1_Te4 = -0.863433907584956; V_S_P_Sigma_Te1_Te4 = 0.010589085086049; V_S_Pstar_Sigma_Te1_Te4 = 0.007436335576646; V_S_D_Sigma_Te1_Te4 = 0; V_S_Dstar_Sigma_Te1_Te4 = 0; V_S_Dstarstar_Sigma_Te1_Te4 = 0; V_P_S_Sigma_Te1_Te4 = -0.010589085086049; V_P_P_Sigma_Te1_Te4 = 0.338672015272888; V_P_P_Pi_Te1_Te4 = 0; V_P_Pstar_Sigma_Te1_Te4 = -2.701967412120287e-04; V_P_Pstar_Pi_Te1_Te4 = 0; V_P_D_Sigma_Te1_Te4 = 0; V_P_D_Pi_Te1_Te4 = 0; V_P_Dstar_Sigma_Te1_Te4 = 0; V_P_Dstar_Pi_Te1_Te4 = 0; V_P_Dstarstar_Sigma_Te1_Te4 = 0; V_P_Dstarstar_Pi_Te1_Te4 = 0; V_Pstar_S_Sigma_Te1_Te4 = -0.007436335576646; V_Pstar_P_Sigma_Te1_Te4 = -2.701967412120287e-04; V_Pstar_P_Pi_Te1_Te4 = 0; V_Pstar_Pstar_Sigma_Te1_Te4 = 0.070728046431865; V_Pstar_Pstar_Pi_Te1_Te4 = -0.329574115605738; V_Pstar_D_Sigma_Te1_Te4 = 0; V_Pstar_D_Pi_Te1_Te4 = 0; V_Pstar_Dstar_Sigma_Te1_Te4 = 0; V_Pstar_Dstar_Pi_Te1_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Pstar_Dstarstar_Pi_Te1_Te4 = 0; V_D_S_Sigma_Te1_Te4 = 0; V_D_P_Sigma_Te1_Te4 = 0; V_D_P_Pi_Te1_Te4 = 0; V_D_Pstar_Sigma_Te1_Te4 = 0; V_D_Pstar_Pi_Te1_Te4 = 0; V_D_D_Sigma_Te1_Te4 = 0; V_D_D_Pi_Te1_Te4 = 0; V_D_D_Delta_Te1_Te4 = 0; V_D_Dstar_Sigma_Te1_Te4 = 0; V_D_Dstar_Pi_Te1_Te4 = 0; V_D_Dstar_Delta_Te1_Te4 = 0; V_D_Dstarstar_Sigma_Te1_Te4 = 0; V_D_Dstarstar_Pi_Te1_Te4 = 0; V_D_Dstarstar_Delta_Te1_Te4 = 0; V_Dstar_S_Sigma_Te1_Te4 = 0; V_Dstar_P_Sigma_Te1_Te4 = 0; V_Dstar_P_Pi_Te1_Te4 = 0; V_Dstar_Pstar_Sigma_Te1_Te4 = 0; V_Dstar_Pstar_Pi_Te1_Te4 = 0; V_Dstar_D_Sigma_Te1_Te4 = 0; V_Dstar_D_Pi_Te1_Te4 = 0; V_Dstar_D_Delta_Te1_Te4 = 0; V_Dstar_Dstar_Sigma_Te1_Te4 = 0; V_Dstar_Dstar_Pi_Te1_Te4 = 0; V_Dstar_Dstar_Delta_Te1_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Dstar_Dstarstar_Pi_Te1_Te4 = 0; V_Dstar_Dstarstar_Delta_Te1_Te4 = 0; V_Dstarstar_S_Sigma_Te1_Te4 = 0; V_Dstarstar_P_Sigma_Te1_Te4 = 0; V_Dstarstar_P_Pi_Te1_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Pstar_Pi_Te1_Te4 = 0; V_Dstarstar_D_Sigma_Te1_Te4 = 0; V_Dstarstar_D_Pi_Te1_Te4 = 0; V_Dstarstar_D_Delta_Te1_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Dstar_Pi_Te1_Te4 = 0; V_Dstarstar_Dstar_Delta_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te4 = 0; V_S_S_Sigma_Te4_Te1 = -0.863433907584956; V_S_P_Sigma_Te4_Te1 = 0.010589085086049; V_S_Pstar_Sigma_Te4_Te1 = 0.007436335576646; V_S_D_Sigma_Te4_Te1 = 0; V_S_Dstar_Sigma_Te4_Te1 = 0; V_S_Dstarstar_Sigma_Te4_Te1 = 0; V_P_S_Sigma_Te4_Te1 = 0.010589085086049; V_P_P_Sigma_Te4_Te1 = 0.338672015272888; V_P_P_Pi_Te4_Te1 = 0; V_P_Pstar_Sigma_Te4_Te1 = -2.701967412120287e-04; V_P_Pstar_Pi_Te4_Te1 = 0; V_P_D_Sigma_Te4_Te1 = 0; V_P_D_Pi_Te4_Te1 = 0; V_P_Dstar_Sigma_Te4_Te1 = 0; V_P_Dstar_Pi_Te4_Te1 = 0; V_P_Dstarstar_Sigma_Te4_Te1 = 0; V_P_Dstarstar_Pi_Te4_Te1 = 0; V_Pstar_S_Sigma_Te4_Te1 = -0.007436335576646; V_Pstar_P_Sigma_Te4_Te1 = -2.701967412120287e-04; V_Pstar_P_Pi_Te4_Te1 = 0; V_Pstar_Pstar_Sigma_Te4_Te1 = 0.070728046431865; V_Pstar_Pstar_Pi_Te4_Te1 = -0.329574115605738; V_Pstar_D_Sigma_Te4_Te1 = 0; V_Pstar_D_Pi_Te4_Te1 = 0; V_Pstar_Dstar_Sigma_Te4_Te1 = 0; V_Pstar_Dstar_Pi_Te4_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Pstar_Dstarstar_Pi_Te4_Te1 = 0; V_D_S_Sigma_Te4_Te1 = 0; V_D_P_Sigma_Te4_Te1 = 0; V_D_P_Pi_Te4_Te1 = 0; V_D_Pstar_Sigma_Te4_Te1 = 0; V_D_Pstar_Pi_Te4_Te1 = 0; V_D_D_Sigma_Te4_Te1 = 0; V_D_D_Pi_Te4_Te1 = 0; V_D_D_Delta_Te4_Te1 = 0; V_D_Dstar_Sigma_Te4_Te1 = 0; V_D_Dstar_Pi_Te4_Te1 = 0; V_D_Dstar_Delta_Te4_Te1 = 0; V_D_Dstarstar_Sigma_Te4_Te1 = 0; V_D_Dstarstar_Pi_Te4_Te1 = 0; V_D_Dstarstar_Delta_Te4_Te1 = 0; V_Dstar_S_Sigma_Te4_Te1 = 0; V_Dstar_P_Sigma_Te4_Te1 = 0; V_Dstar_P_Pi_Te4_Te1 = 0; V_Dstar_Pstar_Sigma_Te4_Te1 = 0; V_Dstar_Pstar_Pi_Te4_Te1 = 0; V_Dstar_D_Sigma_Te4_Te1 = 0; V_Dstar_D_Pi_Te4_Te1 = 0; V_Dstar_D_Delta_Te4_Te1 = 0; V_Dstar_Dstar_Sigma_Te4_Te1 = 0; V_Dstar_Dstar_Pi_Te4_Te1 = 0; V_Dstar_Dstar_Delta_Te4_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Dstar_Dstarstar_Pi_Te4_Te1 = 0; V_Dstar_Dstarstar_Delta_Te4_Te1 = 0; V_Dstarstar_S_Sigma_Te4_Te1 = 0; V_Dstarstar_P_Sigma_Te4_Te1 = 0; V_Dstarstar_P_Pi_Te4_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Pstar_Pi_Te4_Te1 = 0; V_Dstarstar_D_Sigma_Te4_Te1 = 0; V_Dstarstar_D_Pi_Te4_Te1 = 0; V_Dstarstar_D_Delta_Te4_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Dstar_Pi_Te4_Te1 = 0; V_Dstarstar_Dstar_Delta_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te1 = 0; } } group MoS2_SO{ group param_YaohuaTan_GGA{ VBO = 0.0; SO_S_Mo = 0.0; SO_D_Mo = 0.0892269192748071;//0.170438141991621; SO_Dstar_Mo = 0.0892269192748071;//0.170438141991621; SO_Dstarstar_Mo = 0.0892269192748071;//0.170438141991621; SO_P_Mo = 0.0 ; SO_Pstar_Mo = 0.0 ; SO_S_Te1 = 0.0; SO_D_Te1 = 0.0; SO_Dstar_Te1 = 0.0; SO_Dstarstar_Te1 = 0.0; SO_P_Te1 = 0.0557400065540299;// -0.050216804174539 ; SO_Pstar_Te1 = 0.0557400065540299;// -0.050216804174539 ; SO_S_Te2 = 0.0; SO_D_Te2 = 0.0; SO_Dstar_Te2 = 0.0; SO_Dstarstar_Te2 = 0.0; SO_P_Te2 = 0.0557400065540299;// -0.050216804174539 ; SO_Pstar_Te2 = 0.0557400065540299;// -0.050216804174539 ; SO_S_Te3 = 0.0; SO_D_Te3 = 0.0; SO_Dstar_Te3 = 0.0; SO_Dstarstar_Te3 = 0.0; SO_P_Te3 = 0.0557400065540299;// -0.050216804174539 ; SO_Pstar_Te3 = 0.0557400065540299;// -0.050216804174539 ; SO_S_Te4 = 0.0; SO_D_Te4 = 0.0; SO_Dstar_Te4 = 0.0; SO_Dstarstar_Te4 = 0.0; SO_P_Te4 = 0.0557400065540299;// -0.050216804174539 ; SO_Pstar_Te4 = 0.0557400065540299;// -0.050216804174539 ; rule[$param$] = MoTe2:Bands:TB:MoS2:param_YaohuaTan_GGA:$param1$; } } } } } group WTe2 { group Lattice { cation = W; anion = Te; anion1 = Te; anion2 = Te; anion3 = Te; anion4 = Te; a_dichalcogenide = 0.355; a_dichalcogenide_ref = " "; c_dichalcogenide = 1.4598;//1.448; c_dichalcogenide_ref = " "; u_dichalcogenide = 0.36495;//0.362; u_dichalcogenide_ref = " "; a_lattice = 0.355; a_lattice_ref = "1992???"; coordination_sphere_radius = 0.36; epsilon_dc = 7; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; cos_angel_Te1_W_W = 0.117133241080666; cos_angel_Te2_W_W = 0.117133241080666; cos_angel_W_Te1_Te1 = 0.117133241080666; cos_angel_W_Te2_Te2 = 0.117133241080666; cos_angel_W_Te1_Te2 = 0.177155678559112; cos_angel_W_Te2_Te1 = 0.177155678559112; epsilon_dc_c = 4;// temp value epsilon_dc_a = 7;// temp value strain_beta_W_Te_Te = 8.77358190712151; strain_beta_Te_W_W = 8.77358190712151; bond_length_W_Te = 0.23931;// .2383; bond_length_Te_W = 0.23931;//.2383; bond_length_Te_Te = 0.318;//.189; bond_length_W_W = 0.318;//.189; ideal_bond_length_W_Te = 0.23931;//.2383; ideal_bond_length_Te_W = 0.23931;//.2383; ideal_bond_length_Te_Te = 0.318;//.189; ideal_bond_length_W_W = 0.318;//.189; Te_mass = 32.065; W_mass = 95.94; } group Bands { group BandEdge { variables = "Phys:Tkel Phys:eps_par Phys:eps_hydro"; // extremal CB and VB VBO = 0.0; Ev = -.6+ VBO;// 0.3 Ec = +.9+ VBO;// 3.0 + VBO; Ec_ref = "definition"; Eg = Ec-Ev; Eg_ref = "def: Eg = Ec - Ev"; electron_affinity = 4.05; mstar_c_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); mstar_v_dos = (ml_X*mt_X^2)^(1.0/3.0)*(6.0^(2.0/3.0)); // heavy holes Ev_hh = 0.0; ml_hh = 0.49; mt_hh = 0.49; a_def_hh = 2.46; // light holes Ev_lh = 0.0; ml_lh = 0.16; mt_lh = 0.16; // split-off band Ev_so = -0.04; ml_so = 0.24; mt_so = 0.24; // CB at Gamma-point Eg_Gamma = 3.42; Ec_Gamma = Eg_Gamma; ml_Gamma = 1.0; mt_Gamma = 1.0; a_def_Gamma = 1.98; // CB at L-point Eg_L = 2.04; Ec_L = Eg_L; ml_L = 1.0; mt_L = 1.0; a_def_L = 0.0; // CB at X-point Eg_X = 1.17-4.73E-4*Phys:Tkel*Phys:Tkel/(636+Phys:Tkel); Ec_X = Eg_X; ml_X = 0.98; mt_X = 0.19; a_def_X = 4.18; m_2d_dos_L_1 = (ml_X*mt_X)^0.5;// degen = 4 m_2d_dos_L_2 = mt_X;// degen = 2 } group TB { group MoS2 { // param_set = YaohuaTan; // param_set_ref = "Generated in Purdue by NEW5 team April 2014 "; group param_GGA_Oct2014 { // Yaohua, Hesam and Tarek contributed to this parameter set E_S_W = 6.428533176087644; E_Dz2_W = 1.755567030927538; E_Dxzstar_W = 2.957036602763374; E_Dyzstar_W = 2.957036602763374; E_Dxystarstar_W = 1.709915651492965; E_Dx2~y2starstar_W = 1.709915651492965; E_Pz_W = 6.930498463460896; E_Pxstar_W = 25.918524708488150; E_Pystar_W = 25.918524708488150; E_S_Te1 = 10.462808122744626; E_Pz_Te1 = 2.166435326611009; E_Pxstar_Te1 = 0.773344407668038; E_Pystar_Te1 = 0.773344407668038; E_Dz2_Te1 = 310; E_Dxzstar_Te1 = 310; E_Dyzstar_Te1 = 310; E_Dxystarstar_Te1 = 3.101000000000000e+02; E_Dx2~y2starstar_Te1 = 3.101000000000000e+02; E_S_Te2 = 10.462808122744626; E_Pz_Te2 = 2.166435326611009; E_Pxstar_Te2 = 0.773344407668038; E_Pystar_Te2 = 0.773344407668038; E_Dz2_Te2 = 310; E_Dxzstar_Te2 = 310; E_Dyzstar_Te2 = 310; E_Dxystarstar_Te2 = 3.101000000000000e+02; E_Dx2~y2starstar_Te2 = 3.101000000000000e+02; E_S_Te3 = 10.462808122744626; E_Pz_Te3 = 2.166435326611009; E_Pxstar_Te3 = 0.773344407668038; E_Pystar_Te3 = 0.773344407668038; E_Dz2_Te3 = 310; E_Dxzstar_Te3 = 310; E_Dyzstar_Te3 = 310; E_Dxystarstar_Te3 = 3.101000000000000e+02; E_Dx2~y2starstar_Te3 = 3.101000000000000e+02; E_S_Te4 = 10.462808122744626; E_Pz_Te4 = 2.166435326611009; E_Pxstar_Te4 = 0.773344407668038; E_Pystar_Te4 = 0.773344407668038; E_Dz2_Te4 = 310; E_Dxzstar_Te4 = 310; E_Dyzstar_Te4 = 310; E_Dxystarstar_Te4 = 3.101000000000000e+02; E_Dx2~y2starstar_Te4 = 3.101000000000000e+02; V_S_S_Sigma_W_Te1 = 9.797759253844574e-04; V_S_P_Sigma_W_Te1 = -2.237009253728670; V_S_Pstar_Sigma_W_Te1 = 1.123648930957954; V_S_D_Sigma_W_Te1 = 0; V_S_Dstar_Sigma_W_Te1 = 0; V_S_Dstarstar_Sigma_W_Te1 = 0; V_P_S_Sigma_W_Te1 = 2.797323233126762; V_P_P_Sigma_W_Te1 = -1.406014119082307; V_P_P_Pi_W_Te1 = 0; V_P_Pstar_Sigma_W_Te1 = -1.472679534607125; V_P_Pstar_Pi_W_Te1 = 0; V_P_D_Sigma_W_Te1 = 0; V_P_D_Pi_W_Te1 = 0; V_P_Dstar_Sigma_W_Te1 = 0; V_P_Dstar_Pi_W_Te1 = 0; V_P_Dstarstar_Sigma_W_Te1 = 0; V_P_Dstarstar_Pi_W_Te1 = 0; V_Pstar_S_Sigma_W_Te1 = -2.883106302415023; V_Pstar_P_Sigma_W_Te1 = 4.197428543527224; V_Pstar_P_Pi_W_Te1 = 0; V_Pstar_Pstar_Sigma_W_Te1 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te1 = 2.015964158428202; V_Pstar_D_Sigma_W_Te1 = 0; V_Pstar_D_Pi_W_Te1 = 0; V_Pstar_Dstar_Sigma_W_Te1 = 0; V_Pstar_Dstar_Pi_W_Te1 = 0; V_Pstar_Dstarstar_Sigma_W_Te1 = 0; V_Pstar_Dstarstar_Pi_W_Te1 = 0; V_D_S_Sigma_W_Te1 = -7.122600737123289; V_D_P_Sigma_W_Te1 = 0; V_D_P_Pi_W_Te1 = -0.266532704952125; V_D_Pstar_Sigma_W_Te1 = 0; V_D_Pstar_Pi_W_Te1 = 1.703871120350643; V_D_D_Sigma_W_Te1 = 0; V_D_D_Pi_W_Te1 = 0; V_D_D_Delta_W_Te1 = 0; V_D_Dstar_Sigma_W_Te1 = 0; V_D_Dstar_Pi_W_Te1 = 0; V_D_Dstar_Delta_W_Te1 = 0; V_D_Dstarstar_Sigma_W_Te1 = 0; V_D_Dstarstar_Pi_W_Te1 = 0; V_D_Dstarstar_Delta_W_Te1 = 0; V_Dstar_S_Sigma_W_Te1 = 0.004596947232126; V_Dstar_P_Sigma_W_Te1 = 1.828797230814752; V_Dstar_P_Pi_W_Te1 = 0; V_Dstar_Pstar_Sigma_W_Te1 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te1 = -0.866269888148240; V_Dstar_D_Sigma_W_Te1 = 0; V_Dstar_D_Pi_W_Te1 = 0; V_Dstar_D_Delta_W_Te1 = 0; V_Dstar_Dstar_Sigma_W_Te1 = 0; V_Dstar_Dstar_Pi_W_Te1 = 0; V_Dstar_Dstar_Delta_W_Te1 = 0; V_Dstar_Dstarstar_Sigma_W_Te1 = 0; V_Dstar_Dstarstar_Pi_W_Te1 = 0; V_Dstar_Dstarstar_Delta_W_Te1 = 0; V_Dstarstar_S_Sigma_W_Te1 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te1 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te1 = 0; V_Dstarstar_Pstar_Sigma_W_Te1 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te1 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te1 = 0; V_Dstarstar_D_Pi_W_Te1 = 0; V_Dstarstar_D_Delta_W_Te1 = 0; V_Dstarstar_Dstar_Sigma_W_Te1 = 0; V_Dstarstar_Dstar_Pi_W_Te1 = 0; V_Dstarstar_Dstar_Delta_W_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te1 = 0; V_Dstarstar_Dstarstar_Pi_W_Te1 = 0; V_Dstarstar_Dstarstar_Delta_W_Te1 = 0; V_S_S_Sigma_Te1_W = 9.797759253844574e-04; V_S_P_Sigma_Te1_W = -2.797323233126762; V_S_Pstar_Sigma_Te1_W = 2.883106302415023; V_S_D_Sigma_Te1_W = -7.122600737123289; V_S_Dstar_Sigma_Te1_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te1_W = 1.261669508787486; V_P_S_Sigma_Te1_W = -2.797323233126762; V_P_P_Sigma_Te1_W = -1.406014119082307; V_P_P_Pi_Te1_W = 0; V_P_Pstar_Sigma_Te1_W = 4.197428543527224; V_P_Pstar_Pi_Te1_W = 0; V_P_D_Sigma_Te1_W = 0; V_P_D_Pi_Te1_W = 0.266532704952125; V_P_Dstar_Sigma_Te1_W = -1.828797230814752; V_P_Dstar_Pi_Te1_W = 0; V_P_Dstarstar_Sigma_Te1_W = -2.207148402946715; V_P_Dstarstar_Pi_Te1_W = 0; V_Pstar_S_Sigma_Te1_W = -1.123648930957954; V_Pstar_P_Sigma_Te1_W = -1.472679534607125; V_Pstar_P_Pi_Te1_W = 0; V_Pstar_Pstar_Sigma_Te1_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te1_W = 2.015964158428202; V_Pstar_D_Sigma_Te1_W = 0; V_Pstar_D_Pi_Te1_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te1_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te1_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te1_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te1_W = -0.936159837795743; V_D_S_Sigma_Te1_W = -7.122600737123289; V_D_P_Sigma_Te1_W = 0; V_D_P_Pi_Te1_W = 0; V_D_Pstar_Sigma_Te1_W = 0; V_D_Pstar_Pi_Te1_W = 0; V_D_D_Sigma_Te1_W = 0; V_D_D_Pi_Te1_W = 0; V_D_D_Delta_Te1_W = 0; V_D_Dstar_Sigma_Te1_W = 0; V_D_Dstar_Pi_Te1_W = 0; V_D_Dstar_Delta_Te1_W = 0; V_D_Dstarstar_Sigma_Te1_W = 0; V_D_Dstarstar_Pi_Te1_W = 0; V_D_Dstarstar_Delta_Te1_W = 0; V_Dstar_S_Sigma_Te1_W = 0; V_Dstar_P_Sigma_Te1_W = 0; V_Dstar_P_Pi_Te1_W = 0; V_Dstar_Pstar_Sigma_Te1_W = 0; V_Dstar_Pstar_Pi_Te1_W = 0; V_Dstar_D_Sigma_Te1_W = 0; V_Dstar_D_Pi_Te1_W = 0; V_Dstar_D_Delta_Te1_W = 0; V_Dstar_Dstar_Sigma_Te1_W = 0; V_Dstar_Dstar_Pi_Te1_W = 0; V_Dstar_Dstar_Delta_Te1_W = 0; V_Dstar_Dstarstar_Sigma_Te1_W = 0; V_Dstar_Dstarstar_Pi_Te1_W = 0; V_Dstar_Dstarstar_Delta_Te1_W = 0; V_Dstarstar_S_Sigma_Te1_W = 0; V_Dstarstar_P_Sigma_Te1_W = 0; V_Dstarstar_P_Pi_Te1_W = 0; V_Dstarstar_Pstar_Sigma_Te1_W = 0; V_Dstarstar_Pstar_Pi_Te1_W = 0; V_Dstarstar_D_Sigma_Te1_W = 0; V_Dstarstar_D_Pi_Te1_W = 0; V_Dstarstar_D_Delta_Te1_W = 0; V_Dstarstar_Dstar_Sigma_Te1_W = 0; V_Dstarstar_Dstar_Pi_Te1_W = 0; V_Dstarstar_Dstar_Delta_Te1_W = 0; V_Dstarstar_Dstarstar_Sigma_Te1_W = 0; V_Dstarstar_Dstarstar_Pi_Te1_W = 0; V_Dstarstar_Dstarstar_Delta_Te1_W = 0; V_S_S_Sigma_W_Te2 = 9.797759253844574e-04; V_S_P_Sigma_W_Te2 = -2.237009253728670; V_S_Pstar_Sigma_W_Te2 = 1.123648930957954; V_S_D_Sigma_W_Te2 = 0; V_S_Dstar_Sigma_W_Te2 = 0; V_S_Dstarstar_Sigma_W_Te2 = 0; V_P_S_Sigma_W_Te2 = 2.797323233126762; V_P_P_Sigma_W_Te2 = -1.406014119082307; V_P_P_Pi_W_Te2 = 0; V_P_Pstar_Sigma_W_Te2 = -1.472679534607125; V_P_Pstar_Pi_W_Te2 = 0; V_P_D_Sigma_W_Te2 = 0; V_P_D_Pi_W_Te2 = 0; V_P_Dstar_Sigma_W_Te2 = 0; V_P_Dstar_Pi_W_Te2 = 0; V_P_Dstarstar_Sigma_W_Te2 = 0; V_P_Dstarstar_Pi_W_Te2 = 0; V_Pstar_S_Sigma_W_Te2 = -2.883106302415023; V_Pstar_P_Sigma_W_Te2 = 4.197428543527224; V_Pstar_P_Pi_W_Te2 = 0; V_Pstar_Pstar_Sigma_W_Te2 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te2 = 2.015964158428202; V_Pstar_D_Sigma_W_Te2 = 0; V_Pstar_D_Pi_W_Te2 = 0; V_Pstar_Dstar_Sigma_W_Te2 = 0; V_Pstar_Dstar_Pi_W_Te2 = 0; V_Pstar_Dstarstar_Sigma_W_Te2 = 0; V_Pstar_Dstarstar_Pi_W_Te2 = 0; V_D_S_Sigma_W_Te2 = -7.122600737123289; V_D_P_Sigma_W_Te2 = 0; V_D_P_Pi_W_Te2 = -0.266532704952125; V_D_Pstar_Sigma_W_Te2 = 0; V_D_Pstar_Pi_W_Te2 = 1.703871120350643; V_D_D_Sigma_W_Te2 = 0; V_D_D_Pi_W_Te2 = 0; V_D_D_Delta_W_Te2 = 0; V_D_Dstar_Sigma_W_Te2 = 0; V_D_Dstar_Pi_W_Te2 = 0; V_D_Dstar_Delta_W_Te2 = 0; V_D_Dstarstar_Sigma_W_Te2 = 0; V_D_Dstarstar_Pi_W_Te2 = 0; V_D_Dstarstar_Delta_W_Te2 = 0; V_Dstar_S_Sigma_W_Te2 = 0.004596947232126; V_Dstar_P_Sigma_W_Te2 = 1.828797230814752; V_Dstar_P_Pi_W_Te2 = 0; V_Dstar_Pstar_Sigma_W_Te2 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te2 = -0.866269888148240; V_Dstar_D_Sigma_W_Te2 = 0; V_Dstar_D_Pi_W_Te2 = 0; V_Dstar_D_Delta_W_Te2 = 0; V_Dstar_Dstar_Sigma_W_Te2 = 0; V_Dstar_Dstar_Pi_W_Te2 = 0; V_Dstar_Dstar_Delta_W_Te2 = 0; V_Dstar_Dstarstar_Sigma_W_Te2 = 0; V_Dstar_Dstarstar_Pi_W_Te2 = 0; V_Dstar_Dstarstar_Delta_W_Te2 = 0; V_Dstarstar_S_Sigma_W_Te2 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te2 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te2 = 0; V_Dstarstar_Pstar_Sigma_W_Te2 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te2 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te2 = 0; V_Dstarstar_D_Pi_W_Te2 = 0; V_Dstarstar_D_Delta_W_Te2 = 0; V_Dstarstar_Dstar_Sigma_W_Te2 = 0; V_Dstarstar_Dstar_Pi_W_Te2 = 0; V_Dstarstar_Dstar_Delta_W_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te2 = 0; V_Dstarstar_Dstarstar_Pi_W_Te2 = 0; V_Dstarstar_Dstarstar_Delta_W_Te2 = 0; V_S_S_Sigma_Te2_W = 9.797759253844574e-04; V_S_P_Sigma_Te2_W = -2.797323233126762; V_S_Pstar_Sigma_Te2_W = 2.883106302415023; V_S_D_Sigma_Te2_W = -7.122600737123289; V_S_Dstar_Sigma_Te2_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te2_W = 1.261669508787486; V_P_S_Sigma_Te2_W = -2.797323233126762; V_P_P_Sigma_Te2_W = -1.406014119082307; V_P_P_Pi_Te2_W = 0; V_P_Pstar_Sigma_Te2_W = 4.197428543527224; V_P_Pstar_Pi_Te2_W = 0; V_P_D_Sigma_Te2_W = 0; V_P_D_Pi_Te2_W = 0.266532704952125; V_P_Dstar_Sigma_Te2_W = -1.828797230814752; V_P_Dstar_Pi_Te2_W = 0; V_P_Dstarstar_Sigma_Te2_W = -2.207148402946715; V_P_Dstarstar_Pi_Te2_W = 0; V_Pstar_S_Sigma_Te2_W = -1.123648930957954; V_Pstar_P_Sigma_Te2_W = -1.472679534607125; V_Pstar_P_Pi_Te2_W = 0; V_Pstar_Pstar_Sigma_Te2_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te2_W = 2.015964158428202; V_Pstar_D_Sigma_Te2_W = 0; V_Pstar_D_Pi_Te2_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te2_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te2_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te2_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te2_W = -0.936159837795743; V_D_S_Sigma_Te2_W = -7.122600737123289; V_D_P_Sigma_Te2_W = 0; V_D_P_Pi_Te2_W = 0; V_D_Pstar_Sigma_Te2_W = 0; V_D_Pstar_Pi_Te2_W = 0; V_D_D_Sigma_Te2_W = 0; V_D_D_Pi_Te2_W = 0; V_D_D_Delta_Te2_W = 0; V_D_Dstar_Sigma_Te2_W = 0; V_D_Dstar_Pi_Te2_W = 0; V_D_Dstar_Delta_Te2_W = 0; V_D_Dstarstar_Sigma_Te2_W = 0; V_D_Dstarstar_Pi_Te2_W = 0; V_D_Dstarstar_Delta_Te2_W = 0; V_Dstar_S_Sigma_Te2_W = 0; V_Dstar_P_Sigma_Te2_W = 0; V_Dstar_P_Pi_Te2_W = 0; V_Dstar_Pstar_Sigma_Te2_W = 0; V_Dstar_Pstar_Pi_Te2_W = 0; V_Dstar_D_Sigma_Te2_W = 0; V_Dstar_D_Pi_Te2_W = 0; V_Dstar_D_Delta_Te2_W = 0; V_Dstar_Dstar_Sigma_Te2_W = 0; V_Dstar_Dstar_Pi_Te2_W = 0; V_Dstar_Dstar_Delta_Te2_W = 0; V_Dstar_Dstarstar_Sigma_Te2_W = 0; V_Dstar_Dstarstar_Pi_Te2_W = 0; V_Dstar_Dstarstar_Delta_Te2_W = 0; V_Dstarstar_S_Sigma_Te2_W = 0; V_Dstarstar_P_Sigma_Te2_W = 0; V_Dstarstar_P_Pi_Te2_W = 0; V_Dstarstar_Pstar_Sigma_Te2_W = 0; V_Dstarstar_Pstar_Pi_Te2_W = 0; V_Dstarstar_D_Sigma_Te2_W = 0; V_Dstarstar_D_Pi_Te2_W = 0; V_Dstarstar_D_Delta_Te2_W = 0; V_Dstarstar_Dstar_Sigma_Te2_W = 0; V_Dstarstar_Dstar_Pi_Te2_W = 0; V_Dstarstar_Dstar_Delta_Te2_W = 0; V_Dstarstar_Dstarstar_Sigma_Te2_W = 0; V_Dstarstar_Dstarstar_Pi_Te2_W = 0; V_Dstarstar_Dstarstar_Delta_Te2_W = 0; V_S_S_Sigma_W_Te3 = 9.797759253844574e-04; V_S_P_Sigma_W_Te3 = -2.237009253728670; V_S_Pstar_Sigma_W_Te3 = 1.123648930957954; V_S_D_Sigma_W_Te3 = 0; V_S_Dstar_Sigma_W_Te3 = 0; V_S_Dstarstar_Sigma_W_Te3 = 0; V_P_S_Sigma_W_Te3 = 2.797323233126762; V_P_P_Sigma_W_Te3 = -1.406014119082307; V_P_P_Pi_W_Te3 = 0; V_P_Pstar_Sigma_W_Te3 = -1.472679534607125; V_P_Pstar_Pi_W_Te3 = 0; V_P_D_Sigma_W_Te3 = 0; V_P_D_Pi_W_Te3 = 0; V_P_Dstar_Sigma_W_Te3 = 0; V_P_Dstar_Pi_W_Te3 = 0; V_P_Dstarstar_Sigma_W_Te3 = 0; V_P_Dstarstar_Pi_W_Te3 = 0; V_Pstar_S_Sigma_W_Te3 = -2.883106302415023; V_Pstar_P_Sigma_W_Te3 = 4.197428543527224; V_Pstar_P_Pi_W_Te3 = 0; V_Pstar_Pstar_Sigma_W_Te3 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te3 = 2.015964158428202; V_Pstar_D_Sigma_W_Te3 = 0; V_Pstar_D_Pi_W_Te3 = 0; V_Pstar_Dstar_Sigma_W_Te3 = 0; V_Pstar_Dstar_Pi_W_Te3 = 0; V_Pstar_Dstarstar_Sigma_W_Te3 = 0; V_Pstar_Dstarstar_Pi_W_Te3 = 0; V_D_S_Sigma_W_Te3 = -7.122600737123289; V_D_P_Sigma_W_Te3 = 0; V_D_P_Pi_W_Te3 = -0.266532704952125; V_D_Pstar_Sigma_W_Te3 = 0; V_D_Pstar_Pi_W_Te3 = 1.703871120350643; V_D_D_Sigma_W_Te3 = 0; V_D_D_Pi_W_Te3 = 0; V_D_D_Delta_W_Te3 = 0; V_D_Dstar_Sigma_W_Te3 = 0; V_D_Dstar_Pi_W_Te3 = 0; V_D_Dstar_Delta_W_Te3 = 0; V_D_Dstarstar_Sigma_W_Te3 = 0; V_D_Dstarstar_Pi_W_Te3 = 0; V_D_Dstarstar_Delta_W_Te3 = 0; V_Dstar_S_Sigma_W_Te3 = 0.004596947232126; V_Dstar_P_Sigma_W_Te3 = 1.828797230814752; V_Dstar_P_Pi_W_Te3 = 0; V_Dstar_Pstar_Sigma_W_Te3 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te3 = -0.866269888148240; V_Dstar_D_Sigma_W_Te3 = 0; V_Dstar_D_Pi_W_Te3 = 0; V_Dstar_D_Delta_W_Te3 = 0; V_Dstar_Dstar_Sigma_W_Te3 = 0; V_Dstar_Dstar_Pi_W_Te3 = 0; V_Dstar_Dstar_Delta_W_Te3 = 0; V_Dstar_Dstarstar_Sigma_W_Te3 = 0; V_Dstar_Dstarstar_Pi_W_Te3 = 0; V_Dstar_Dstarstar_Delta_W_Te3 = 0; V_Dstarstar_S_Sigma_W_Te3 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te3 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te3 = 0; V_Dstarstar_Pstar_Sigma_W_Te3 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te3 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te3 = 0; V_Dstarstar_D_Pi_W_Te3 = 0; V_Dstarstar_D_Delta_W_Te3 = 0; V_Dstarstar_Dstar_Sigma_W_Te3 = 0; V_Dstarstar_Dstar_Pi_W_Te3 = 0; V_Dstarstar_Dstar_Delta_W_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te3 = 0; V_Dstarstar_Dstarstar_Pi_W_Te3 = 0; V_Dstarstar_Dstarstar_Delta_W_Te3 = 0; V_S_S_Sigma_Te3_W = 9.797759253844574e-04; V_S_P_Sigma_Te3_W = -2.797323233126762; V_S_Pstar_Sigma_Te3_W = 2.883106302415023; V_S_D_Sigma_Te3_W = -7.122600737123289; V_S_Dstar_Sigma_Te3_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te3_W = 1.261669508787486; V_P_S_Sigma_Te3_W = -2.797323233126762; V_P_P_Sigma_Te3_W = -1.406014119082307; V_P_P_Pi_Te3_W = 0; V_P_Pstar_Sigma_Te3_W = 4.197428543527224; V_P_Pstar_Pi_Te3_W = 0; V_P_D_Sigma_Te3_W = 0; V_P_D_Pi_Te3_W = 0.266532704952125; V_P_Dstar_Sigma_Te3_W = -1.828797230814752; V_P_Dstar_Pi_Te3_W = 0; V_P_Dstarstar_Sigma_Te3_W = -2.207148402946715; V_P_Dstarstar_Pi_Te3_W = 0; V_Pstar_S_Sigma_Te3_W = -1.123648930957954; V_Pstar_P_Sigma_Te3_W = -1.472679534607125; V_Pstar_P_Pi_Te3_W = 0; V_Pstar_Pstar_Sigma_Te3_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te3_W = 2.015964158428202; V_Pstar_D_Sigma_Te3_W = 0; V_Pstar_D_Pi_Te3_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te3_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te3_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te3_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te3_W = -0.936159837795743; V_D_S_Sigma_Te3_W = -7.122600737123289; V_D_P_Sigma_Te3_W = 0; V_D_P_Pi_Te3_W = 0; V_D_Pstar_Sigma_Te3_W = 0; V_D_Pstar_Pi_Te3_W = 0; V_D_D_Sigma_Te3_W = 0; V_D_D_Pi_Te3_W = 0; V_D_D_Delta_Te3_W = 0; V_D_Dstar_Sigma_Te3_W = 0; V_D_Dstar_Pi_Te3_W = 0; V_D_Dstar_Delta_Te3_W = 0; V_D_Dstarstar_Sigma_Te3_W = 0; V_D_Dstarstar_Pi_Te3_W = 0; V_D_Dstarstar_Delta_Te3_W = 0; V_Dstar_S_Sigma_Te3_W = 0; V_Dstar_P_Sigma_Te3_W = 0; V_Dstar_P_Pi_Te3_W = 0; V_Dstar_Pstar_Sigma_Te3_W = 0; V_Dstar_Pstar_Pi_Te3_W = 0; V_Dstar_D_Sigma_Te3_W = 0; V_Dstar_D_Pi_Te3_W = 0; V_Dstar_D_Delta_Te3_W = 0; V_Dstar_Dstar_Sigma_Te3_W = 0; V_Dstar_Dstar_Pi_Te3_W = 0; V_Dstar_Dstar_Delta_Te3_W = 0; V_Dstar_Dstarstar_Sigma_Te3_W = 0; V_Dstar_Dstarstar_Pi_Te3_W = 0; V_Dstar_Dstarstar_Delta_Te3_W = 0; V_Dstarstar_S_Sigma_Te3_W = 0; V_Dstarstar_P_Sigma_Te3_W = 0; V_Dstarstar_P_Pi_Te3_W = 0; V_Dstarstar_Pstar_Sigma_Te3_W = 0; V_Dstarstar_Pstar_Pi_Te3_W = 0; V_Dstarstar_D_Sigma_Te3_W = 0; V_Dstarstar_D_Pi_Te3_W = 0; V_Dstarstar_D_Delta_Te3_W = 0; V_Dstarstar_Dstar_Sigma_Te3_W = 0; V_Dstarstar_Dstar_Pi_Te3_W = 0; V_Dstarstar_Dstar_Delta_Te3_W = 0; V_Dstarstar_Dstarstar_Sigma_Te3_W = 0; V_Dstarstar_Dstarstar_Pi_Te3_W = 0; V_Dstarstar_Dstarstar_Delta_Te3_W = 0; V_S_S_Sigma_W_Te4 = 9.797759253844574e-04; V_S_P_Sigma_W_Te4 = -2.237009253728670; V_S_Pstar_Sigma_W_Te4 = 1.123648930957954; V_S_D_Sigma_W_Te4 = 0; V_S_Dstar_Sigma_W_Te4 = 0; V_S_Dstarstar_Sigma_W_Te4 = 0; V_P_S_Sigma_W_Te4 = 2.797323233126762; V_P_P_Sigma_W_Te4 = -1.406014119082307; V_P_P_Pi_W_Te4 = 0; V_P_Pstar_Sigma_W_Te4 = -1.472679534607125; V_P_Pstar_Pi_W_Te4 = 0; V_P_D_Sigma_W_Te4 = 0; V_P_D_Pi_W_Te4 = 0; V_P_Dstar_Sigma_W_Te4 = 0; V_P_Dstar_Pi_W_Te4 = 0; V_P_Dstarstar_Sigma_W_Te4 = 0; V_P_Dstarstar_Pi_W_Te4 = 0; V_Pstar_S_Sigma_W_Te4 = -2.883106302415023; V_Pstar_P_Sigma_W_Te4 = 4.197428543527224; V_Pstar_P_Pi_W_Te4 = 0; V_Pstar_Pstar_Sigma_W_Te4 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te4 = 2.015964158428202; V_Pstar_D_Sigma_W_Te4 = 0; V_Pstar_D_Pi_W_Te4 = 0; V_Pstar_Dstar_Sigma_W_Te4 = 0; V_Pstar_Dstar_Pi_W_Te4 = 0; V_Pstar_Dstarstar_Sigma_W_Te4 = 0; V_Pstar_Dstarstar_Pi_W_Te4 = 0; V_D_S_Sigma_W_Te4 = -7.122600737123289; V_D_P_Sigma_W_Te4 = 0; V_D_P_Pi_W_Te4 = -0.266532704952125; V_D_Pstar_Sigma_W_Te4 = 0; V_D_Pstar_Pi_W_Te4 = 1.703871120350643; V_D_D_Sigma_W_Te4 = 0; V_D_D_Pi_W_Te4 = 0; V_D_D_Delta_W_Te4 = 0; V_D_Dstar_Sigma_W_Te4 = 0; V_D_Dstar_Pi_W_Te4 = 0; V_D_Dstar_Delta_W_Te4 = 0; V_D_Dstarstar_Sigma_W_Te4 = 0; V_D_Dstarstar_Pi_W_Te4 = 0; V_D_Dstarstar_Delta_W_Te4 = 0; V_Dstar_S_Sigma_W_Te4 = 0.004596947232126; V_Dstar_P_Sigma_W_Te4 = 1.828797230814752; V_Dstar_P_Pi_W_Te4 = 0; V_Dstar_Pstar_Sigma_W_Te4 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te4 = -0.866269888148240; V_Dstar_D_Sigma_W_Te4 = 0; V_Dstar_D_Pi_W_Te4 = 0; V_Dstar_D_Delta_W_Te4 = 0; V_Dstar_Dstar_Sigma_W_Te4 = 0; V_Dstar_Dstar_Pi_W_Te4 = 0; V_Dstar_Dstar_Delta_W_Te4 = 0; V_Dstar_Dstarstar_Sigma_W_Te4 = 0; V_Dstar_Dstarstar_Pi_W_Te4 = 0; V_Dstar_Dstarstar_Delta_W_Te4 = 0; V_Dstarstar_S_Sigma_W_Te4 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te4 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te4 = 0; V_Dstarstar_Pstar_Sigma_W_Te4 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te4 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te4 = 0; V_Dstarstar_D_Pi_W_Te4 = 0; V_Dstarstar_D_Delta_W_Te4 = 0; V_Dstarstar_Dstar_Sigma_W_Te4 = 0; V_Dstarstar_Dstar_Pi_W_Te4 = 0; V_Dstarstar_Dstar_Delta_W_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te4 = 0; V_Dstarstar_Dstarstar_Pi_W_Te4 = 0; V_Dstarstar_Dstarstar_Delta_W_Te4 = 0; V_S_S_Sigma_Te4_W = 9.797759253844574e-04; V_S_P_Sigma_Te4_W = -2.797323233126762; V_S_Pstar_Sigma_Te4_W = 2.883106302415023; V_S_D_Sigma_Te4_W = -7.122600737123289; V_S_Dstar_Sigma_Te4_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te4_W = 1.261669508787486; V_P_S_Sigma_Te4_W = -2.797323233126762; V_P_P_Sigma_Te4_W = -1.406014119082307; V_P_P_Pi_Te4_W = 0; V_P_Pstar_Sigma_Te4_W = 4.197428543527224; V_P_Pstar_Pi_Te4_W = 0; V_P_D_Sigma_Te4_W = 0; V_P_D_Pi_Te4_W = 0.266532704952125; V_P_Dstar_Sigma_Te4_W = -1.828797230814752; V_P_Dstar_Pi_Te4_W = 0; V_P_Dstarstar_Sigma_Te4_W = -2.207148402946715; V_P_Dstarstar_Pi_Te4_W = 0; V_Pstar_S_Sigma_Te4_W = -1.123648930957954; V_Pstar_P_Sigma_Te4_W = -1.472679534607125; V_Pstar_P_Pi_Te4_W = 0; V_Pstar_Pstar_Sigma_Te4_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te4_W = 2.015964158428202; V_Pstar_D_Sigma_Te4_W = 0; V_Pstar_D_Pi_Te4_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te4_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te4_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te4_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te4_W = -0.936159837795743; V_D_S_Sigma_Te4_W = -7.122600737123289; V_D_P_Sigma_Te4_W = 0; V_D_P_Pi_Te4_W = 0; V_D_Pstar_Sigma_Te4_W = 0; V_D_Pstar_Pi_Te4_W = 0; V_D_D_Sigma_Te4_W = 0; V_D_D_Pi_Te4_W = 0; V_D_D_Delta_Te4_W = 0; V_D_Dstar_Sigma_Te4_W = 0; V_D_Dstar_Pi_Te4_W = 0; V_D_Dstar_Delta_Te4_W = 0; V_D_Dstarstar_Sigma_Te4_W = 0; V_D_Dstarstar_Pi_Te4_W = 0; V_D_Dstarstar_Delta_Te4_W = 0; V_Dstar_S_Sigma_Te4_W = 0; V_Dstar_P_Sigma_Te4_W = 0; V_Dstar_P_Pi_Te4_W = 0; V_Dstar_Pstar_Sigma_Te4_W = 0; V_Dstar_Pstar_Pi_Te4_W = 0; V_Dstar_D_Sigma_Te4_W = 0; V_Dstar_D_Pi_Te4_W = 0; V_Dstar_D_Delta_Te4_W = 0; V_Dstar_Dstar_Sigma_Te4_W = 0; V_Dstar_Dstar_Pi_Te4_W = 0; V_Dstar_Dstar_Delta_Te4_W = 0; V_Dstar_Dstarstar_Sigma_Te4_W = 0; V_Dstar_Dstarstar_Pi_Te4_W = 0; V_Dstar_Dstarstar_Delta_Te4_W = 0; V_Dstarstar_S_Sigma_Te4_W = 0; V_Dstarstar_P_Sigma_Te4_W = 0; V_Dstarstar_P_Pi_Te4_W = 0; V_Dstarstar_Pstar_Sigma_Te4_W = 0; V_Dstarstar_Pstar_Pi_Te4_W = 0; V_Dstarstar_D_Sigma_Te4_W = 0; V_Dstarstar_D_Pi_Te4_W = 0; V_Dstarstar_D_Delta_Te4_W = 0; V_Dstarstar_Dstar_Sigma_Te4_W = 0; V_Dstarstar_Dstar_Pi_Te4_W = 0; V_Dstarstar_Dstar_Delta_Te4_W = 0; V_Dstarstar_Dstarstar_Sigma_Te4_W = 0; V_Dstarstar_Dstarstar_Pi_Te4_W = 0; V_Dstarstar_Dstarstar_Delta_Te4_W = 0; V_S_S_Sigma_W_W = 0.055269072088237; V_S_P_Sigma_W_W = 0; V_S_Pstar_Sigma_W_W = -8.261769218070985e-04; V_S_D_Sigma_W_W = -7.419521972985822e-04; V_S_Dstar_Sigma_W_W = 0; V_S_Dstarstar_Sigma_W_W = 0.200175392901651; V_P_S_Sigma_W_W = 0; V_P_P_Sigma_W_W = 0; V_P_P_Pi_W_W = 1.272463942709159; V_P_Pstar_Sigma_W_W = 0; V_P_Pstar_Pi_W_W = 0; V_P_D_Sigma_W_W = 0; V_P_D_Pi_W_W = 0; V_P_Dstar_Sigma_W_W = 0; V_P_Dstar_Pi_W_W = -0.571332637863956; V_P_Dstarstar_Sigma_W_W = 0; V_P_Dstarstar_Pi_W_W = 0; V_Pstar_S_Sigma_W_W = 8.261769218070985e-04; V_Pstar_P_Sigma_W_W = 0; V_Pstar_P_Pi_W_W = 0; V_Pstar_Pstar_Sigma_W_W = -0.258241212697704; V_Pstar_Pstar_Pi_W_W = -5.656503190004508; V_Pstar_D_Sigma_W_W = -2.146674038359799; V_Pstar_D_Pi_W_W = 0; V_Pstar_Dstar_Sigma_W_W = 0; V_Pstar_Dstar_Pi_W_W = 0; V_Pstar_Dstarstar_Sigma_W_W = -0.770331768117964; V_Pstar_Dstarstar_Pi_W_W = 1.348919659558886; V_D_S_Sigma_W_W = -7.419521972985822e-04; V_D_P_Sigma_W_W = 0; V_D_P_Pi_W_W = 0; V_D_Pstar_Sigma_W_W = 2.146674038359799; V_D_Pstar_Pi_W_W = 0; V_D_D_Sigma_W_W = 0; V_D_D_Pi_W_W = 0; V_D_D_Delta_W_W = 0.404004052094785; V_D_Dstar_Sigma_W_W = 0; V_D_Dstar_Pi_W_W = 0; V_D_Dstar_Delta_W_W = 0; V_D_Dstarstar_Sigma_W_W = -0.796765864569346; V_D_Dstarstar_Pi_W_W = 0; V_D_Dstarstar_Delta_W_W = 0; V_Dstar_S_Sigma_W_W = 0; V_Dstar_P_Sigma_W_W = 0; V_Dstar_P_Pi_W_W = 0.571332637863956; V_Dstar_Pstar_Sigma_W_W = 0; V_Dstar_Pstar_Pi_W_W = 0; V_Dstar_D_Sigma_W_W = 0; V_Dstar_D_Pi_W_W = 0; V_Dstar_D_Delta_W_W = 0; V_Dstar_Dstar_Sigma_W_W = 0; V_Dstar_Dstar_Pi_W_W = -0.096142160813120; V_Dstar_Dstar_Delta_W_W = -0.123339944086452; V_Dstar_Dstarstar_Sigma_W_W = 0; V_Dstar_Dstarstar_Pi_W_W = 0; V_Dstar_Dstarstar_Delta_W_W = 0; V_Dstarstar_S_Sigma_W_W = 0.200175392901651; V_Dstarstar_P_Sigma_W_W = 0; V_Dstarstar_P_Pi_W_W = 0; V_Dstarstar_Pstar_Sigma_W_W = 0.770331768117964; V_Dstarstar_Pstar_Pi_W_W = -1.348919659558886; V_Dstarstar_D_Sigma_W_W = -0.796765864569346; V_Dstarstar_D_Pi_W_W = 0; V_Dstarstar_D_Delta_W_W = 0; V_Dstarstar_Dstar_Sigma_W_W = 0; V_Dstarstar_Dstar_Pi_W_W = 0; V_Dstarstar_Dstar_Delta_W_W = 0; V_Dstarstar_Dstarstar_Sigma_W_W = -0.458827911287238; V_Dstarstar_Dstarstar_Pi_W_W = 0.334716559961317; V_Dstarstar_Dstarstar_Delta_W_W = 0; V_S_S_Sigma_Te1_Te1 = -0.040667129741493; V_S_P_Sigma_Te1_Te1 = 0; V_S_Pstar_Sigma_Te1_Te1 = 0.126115873068305; V_S_D_Sigma_Te1_Te1 = 0; V_S_Dstar_Sigma_Te1_Te1 = 0; V_S_Dstarstar_Sigma_Te1_Te1 = 0; V_P_S_Sigma_Te1_Te1 = 0; V_P_P_Sigma_Te1_Te1 = -1.554496598880300; V_P_P_Pi_Te1_Te1 = -0.312218495109173; V_P_Pstar_Sigma_Te1_Te1 = 0; V_P_Pstar_Pi_Te1_Te1 = 0; V_P_D_Sigma_Te1_Te1 = 0; V_P_D_Pi_Te1_Te1 = 0; V_P_Dstar_Sigma_Te1_Te1 = 0; V_P_Dstar_Pi_Te1_Te1 = 0; V_P_Dstarstar_Sigma_Te1_Te1 = 0; V_P_Dstarstar_Pi_Te1_Te1 = 0; V_Pstar_S_Sigma_Te1_Te1 = -0.126115873068305; V_Pstar_P_Sigma_Te1_Te1 = 0; V_Pstar_P_Pi_Te1_Te1 = 0; V_Pstar_Pstar_Sigma_Te1_Te1 = 0.711688406532430; V_Pstar_Pstar_Pi_Te1_Te1 = -0.003379517490601; V_Pstar_D_Sigma_Te1_Te1 = 0; V_Pstar_D_Pi_Te1_Te1 = 0; V_Pstar_Dstar_Sigma_Te1_Te1 = 0; V_Pstar_Dstar_Pi_Te1_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Pstar_Dstarstar_Pi_Te1_Te1 = 0; V_D_S_Sigma_Te1_Te1 = 0; V_D_P_Sigma_Te1_Te1 = 0; V_D_P_Pi_Te1_Te1 = 0; V_D_Pstar_Sigma_Te1_Te1 = 0; V_D_Pstar_Pi_Te1_Te1 = 0; V_D_D_Sigma_Te1_Te1 = 0; V_D_D_Pi_Te1_Te1 = 0; V_D_D_Delta_Te1_Te1 = 0; V_D_Dstar_Sigma_Te1_Te1 = 0; V_D_Dstar_Pi_Te1_Te1 = 0; V_D_Dstar_Delta_Te1_Te1 = 0; V_D_Dstarstar_Sigma_Te1_Te1 = 0; V_D_Dstarstar_Pi_Te1_Te1 = 0; V_D_Dstarstar_Delta_Te1_Te1 = 0; V_Dstar_S_Sigma_Te1_Te1 = 0; V_Dstar_P_Sigma_Te1_Te1 = 0; V_Dstar_P_Pi_Te1_Te1 = 0; V_Dstar_Pstar_Sigma_Te1_Te1 = 0; V_Dstar_Pstar_Pi_Te1_Te1 = 0; V_Dstar_D_Sigma_Te1_Te1 = 0; V_Dstar_D_Pi_Te1_Te1 = 0; V_Dstar_D_Delta_Te1_Te1 = 0; V_Dstar_Dstar_Sigma_Te1_Te1 = 0; V_Dstar_Dstar_Pi_Te1_Te1 = 0; V_Dstar_Dstar_Delta_Te1_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Dstar_Dstarstar_Pi_Te1_Te1 = 0; V_Dstar_Dstarstar_Delta_Te1_Te1 = 0; V_Dstarstar_S_Sigma_Te1_Te1 = 0; V_Dstarstar_P_Sigma_Te1_Te1 = 0; V_Dstarstar_P_Pi_Te1_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Pstar_Pi_Te1_Te1 = 0; V_Dstarstar_D_Sigma_Te1_Te1 = 0; V_Dstarstar_D_Pi_Te1_Te1 = 0; V_Dstarstar_D_Delta_Te1_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Dstar_Pi_Te1_Te1 = 0; V_Dstarstar_Dstar_Delta_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te1 = 0; V_S_S_Sigma_Te2_Te2 = -0.040667129741493; V_S_P_Sigma_Te2_Te2 = 0; V_S_Pstar_Sigma_Te2_Te2 = 0.126115873068305; V_S_D_Sigma_Te2_Te2 = 0; V_S_Dstar_Sigma_Te2_Te2 = 0; V_S_Dstarstar_Sigma_Te2_Te2 = 0; V_P_S_Sigma_Te2_Te2 = 0; V_P_P_Sigma_Te2_Te2 = -1.554496598880300; V_P_P_Pi_Te2_Te2 = -0.312218495109173; V_P_Pstar_Sigma_Te2_Te2 = 0; V_P_Pstar_Pi_Te2_Te2 = 0; V_P_D_Sigma_Te2_Te2 = 0; V_P_D_Pi_Te2_Te2 = 0; V_P_Dstar_Sigma_Te2_Te2 = 0; V_P_Dstar_Pi_Te2_Te2 = 0; V_P_Dstarstar_Sigma_Te2_Te2 = 0; V_P_Dstarstar_Pi_Te2_Te2 = 0; V_Pstar_S_Sigma_Te2_Te2 = -0.126115873068305; V_Pstar_P_Sigma_Te2_Te2 = 0; V_Pstar_P_Pi_Te2_Te2 = 0; V_Pstar_Pstar_Sigma_Te2_Te2 = 0.711688406532430; V_Pstar_Pstar_Pi_Te2_Te2 = -0.003379517490601; V_Pstar_D_Sigma_Te2_Te2 = 0; V_Pstar_D_Pi_Te2_Te2 = 0; V_Pstar_Dstar_Sigma_Te2_Te2 = 0; V_Pstar_Dstar_Pi_Te2_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Pstar_Dstarstar_Pi_Te2_Te2 = 0; V_D_S_Sigma_Te2_Te2 = 0; V_D_P_Sigma_Te2_Te2 = 0; V_D_P_Pi_Te2_Te2 = 0; V_D_Pstar_Sigma_Te2_Te2 = 0; V_D_Pstar_Pi_Te2_Te2 = 0; V_D_D_Sigma_Te2_Te2 = 0; V_D_D_Pi_Te2_Te2 = 0; V_D_D_Delta_Te2_Te2 = 0; V_D_Dstar_Sigma_Te2_Te2 = 0; V_D_Dstar_Pi_Te2_Te2 = 0; V_D_Dstar_Delta_Te2_Te2 = 0; V_D_Dstarstar_Sigma_Te2_Te2 = 0; V_D_Dstarstar_Pi_Te2_Te2 = 0; V_D_Dstarstar_Delta_Te2_Te2 = 0; V_Dstar_S_Sigma_Te2_Te2 = 0; V_Dstar_P_Sigma_Te2_Te2 = 0; V_Dstar_P_Pi_Te2_Te2 = 0; V_Dstar_Pstar_Sigma_Te2_Te2 = 0; V_Dstar_Pstar_Pi_Te2_Te2 = 0; V_Dstar_D_Sigma_Te2_Te2 = 0; V_Dstar_D_Pi_Te2_Te2 = 0; V_Dstar_D_Delta_Te2_Te2 = 0; V_Dstar_Dstar_Sigma_Te2_Te2 = 0; V_Dstar_Dstar_Pi_Te2_Te2 = 0; V_Dstar_Dstar_Delta_Te2_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Dstar_Dstarstar_Pi_Te2_Te2 = 0; V_Dstar_Dstarstar_Delta_Te2_Te2 = 0; V_Dstarstar_S_Sigma_Te2_Te2 = 0; V_Dstarstar_P_Sigma_Te2_Te2 = 0; V_Dstarstar_P_Pi_Te2_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Pstar_Pi_Te2_Te2 = 0; V_Dstarstar_D_Sigma_Te2_Te2 = 0; V_Dstarstar_D_Pi_Te2_Te2 = 0; V_Dstarstar_D_Delta_Te2_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Dstar_Pi_Te2_Te2 = 0; V_Dstarstar_Dstar_Delta_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te2 = 0; V_S_S_Sigma_Te3_Te3 = -0.040667129741493; V_S_P_Sigma_Te3_Te3 = 0; V_S_Pstar_Sigma_Te3_Te3 = 0.126115873068305; V_S_D_Sigma_Te3_Te3 = 0; V_S_Dstar_Sigma_Te3_Te3 = 0; V_S_Dstarstar_Sigma_Te3_Te3 = 0; V_P_S_Sigma_Te3_Te3 = 0; V_P_P_Sigma_Te3_Te3 = -1.554496598880300; V_P_P_Pi_Te3_Te3 = -0.312218495109173; V_P_Pstar_Sigma_Te3_Te3 = 0; V_P_Pstar_Pi_Te3_Te3 = 0; V_P_D_Sigma_Te3_Te3 = 0; V_P_D_Pi_Te3_Te3 = 0; V_P_Dstar_Sigma_Te3_Te3 = 0; V_P_Dstar_Pi_Te3_Te3 = 0; V_P_Dstarstar_Sigma_Te3_Te3 = 0; V_P_Dstarstar_Pi_Te3_Te3 = 0; V_Pstar_S_Sigma_Te3_Te3 = -0.126115873068305; V_Pstar_P_Sigma_Te3_Te3 = 0; V_Pstar_P_Pi_Te3_Te3 = 0; V_Pstar_Pstar_Sigma_Te3_Te3 = 0.711688406532430; V_Pstar_Pstar_Pi_Te3_Te3 = -0.003379517490601; V_Pstar_D_Sigma_Te3_Te3 = 0; V_Pstar_D_Pi_Te3_Te3 = 0; V_Pstar_Dstar_Sigma_Te3_Te3 = 0; V_Pstar_Dstar_Pi_Te3_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Pstar_Dstarstar_Pi_Te3_Te3 = 0; V_D_S_Sigma_Te3_Te3 = 0; V_D_P_Sigma_Te3_Te3 = 0; V_D_P_Pi_Te3_Te3 = 0; V_D_Pstar_Sigma_Te3_Te3 = 0; V_D_Pstar_Pi_Te3_Te3 = 0; V_D_D_Sigma_Te3_Te3 = 0; V_D_D_Pi_Te3_Te3 = 0; V_D_D_Delta_Te3_Te3 = 0; V_D_Dstar_Sigma_Te3_Te3 = 0; V_D_Dstar_Pi_Te3_Te3 = 0; V_D_Dstar_Delta_Te3_Te3 = 0; V_D_Dstarstar_Sigma_Te3_Te3 = 0; V_D_Dstarstar_Pi_Te3_Te3 = 0; V_D_Dstarstar_Delta_Te3_Te3 = 0; V_Dstar_S_Sigma_Te3_Te3 = 0; V_Dstar_P_Sigma_Te3_Te3 = 0; V_Dstar_P_Pi_Te3_Te3 = 0; V_Dstar_Pstar_Sigma_Te3_Te3 = 0; V_Dstar_Pstar_Pi_Te3_Te3 = 0; V_Dstar_D_Sigma_Te3_Te3 = 0; V_Dstar_D_Pi_Te3_Te3 = 0; V_Dstar_D_Delta_Te3_Te3 = 0; V_Dstar_Dstar_Sigma_Te3_Te3 = 0; V_Dstar_Dstar_Pi_Te3_Te3 = 0; V_Dstar_Dstar_Delta_Te3_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Dstar_Dstarstar_Pi_Te3_Te3 = 0; V_Dstar_Dstarstar_Delta_Te3_Te3 = 0; V_Dstarstar_S_Sigma_Te3_Te3 = 0; V_Dstarstar_P_Sigma_Te3_Te3 = 0; V_Dstarstar_P_Pi_Te3_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Pstar_Pi_Te3_Te3 = 0; V_Dstarstar_D_Sigma_Te3_Te3 = 0; V_Dstarstar_D_Pi_Te3_Te3 = 0; V_Dstarstar_D_Delta_Te3_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Dstar_Pi_Te3_Te3 = 0; V_Dstarstar_Dstar_Delta_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te3 = 0; V_S_S_Sigma_Te4_Te4 = -0.040667129741493; V_S_P_Sigma_Te4_Te4 = 0; V_S_Pstar_Sigma_Te4_Te4 = 0.126115873068305; V_S_D_Sigma_Te4_Te4 = 0; V_S_Dstar_Sigma_Te4_Te4 = 0; V_S_Dstarstar_Sigma_Te4_Te4 = 0; V_P_S_Sigma_Te4_Te4 = 0; V_P_P_Sigma_Te4_Te4 = -1.554496598880300; V_P_P_Pi_Te4_Te4 = -0.312218495109173; V_P_Pstar_Sigma_Te4_Te4 = 0; V_P_Pstar_Pi_Te4_Te4 = 0; V_P_D_Sigma_Te4_Te4 = 0; V_P_D_Pi_Te4_Te4 = 0; V_P_Dstar_Sigma_Te4_Te4 = 0; V_P_Dstar_Pi_Te4_Te4 = 0; V_P_Dstarstar_Sigma_Te4_Te4 = 0; V_P_Dstarstar_Pi_Te4_Te4 = 0; V_Pstar_S_Sigma_Te4_Te4 = -0.126115873068305; V_Pstar_P_Sigma_Te4_Te4 = 0; V_Pstar_P_Pi_Te4_Te4 = 0; V_Pstar_Pstar_Sigma_Te4_Te4 = 0.711688406532430; V_Pstar_Pstar_Pi_Te4_Te4 = -0.003379517490601; V_Pstar_D_Sigma_Te4_Te4 = 0; V_Pstar_D_Pi_Te4_Te4 = 0; V_Pstar_Dstar_Sigma_Te4_Te4 = 0; V_Pstar_Dstar_Pi_Te4_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Pstar_Dstarstar_Pi_Te4_Te4 = 0; V_D_S_Sigma_Te4_Te4 = 0; V_D_P_Sigma_Te4_Te4 = 0; V_D_P_Pi_Te4_Te4 = 0; V_D_Pstar_Sigma_Te4_Te4 = 0; V_D_Pstar_Pi_Te4_Te4 = 0; V_D_D_Sigma_Te4_Te4 = 0; V_D_D_Pi_Te4_Te4 = 0; V_D_D_Delta_Te4_Te4 = 0; V_D_Dstar_Sigma_Te4_Te4 = 0; V_D_Dstar_Pi_Te4_Te4 = 0; V_D_Dstar_Delta_Te4_Te4 = 0; V_D_Dstarstar_Sigma_Te4_Te4 = 0; V_D_Dstarstar_Pi_Te4_Te4 = 0; V_D_Dstarstar_Delta_Te4_Te4 = 0; V_Dstar_S_Sigma_Te4_Te4 = 0; V_Dstar_P_Sigma_Te4_Te4 = 0; V_Dstar_P_Pi_Te4_Te4 = 0; V_Dstar_Pstar_Sigma_Te4_Te4 = 0; V_Dstar_Pstar_Pi_Te4_Te4 = 0; V_Dstar_D_Sigma_Te4_Te4 = 0; V_Dstar_D_Pi_Te4_Te4 = 0; V_Dstar_D_Delta_Te4_Te4 = 0; V_Dstar_Dstar_Sigma_Te4_Te4 = 0; V_Dstar_Dstar_Pi_Te4_Te4 = 0; V_Dstar_Dstar_Delta_Te4_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Dstar_Dstarstar_Pi_Te4_Te4 = 0; V_Dstar_Dstarstar_Delta_Te4_Te4 = 0; V_Dstarstar_S_Sigma_Te4_Te4 = 0; V_Dstarstar_P_Sigma_Te4_Te4 = 0; V_Dstarstar_P_Pi_Te4_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Pstar_Pi_Te4_Te4 = 0; V_Dstarstar_D_Sigma_Te4_Te4 = 0; V_Dstarstar_D_Pi_Te4_Te4 = 0; V_Dstarstar_D_Delta_Te4_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Dstar_Pi_Te4_Te4 = 0; V_Dstarstar_Dstar_Delta_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te4 = 0; V_S_S_Sigma_Te1_Te2 = 0.001469169664811; V_S_P_Sigma_Te1_Te2 = 0; V_S_Pstar_Sigma_Te1_Te2 = 0; V_S_D_Sigma_Te1_Te2 = 0; V_S_Dstar_Sigma_Te1_Te2 = 0; V_S_Dstarstar_Sigma_Te1_Te2 = 0; V_P_S_Sigma_Te1_Te2 = 0; V_P_P_Sigma_Te1_Te2 = 4.584499525756115e-04; V_P_P_Pi_Te1_Te2 = 0; V_P_Pstar_Sigma_Te1_Te2 = 0; V_P_Pstar_Pi_Te1_Te2 = 0; V_P_D_Sigma_Te1_Te2 = 0; V_P_D_Pi_Te1_Te2 = 0; V_P_Dstar_Sigma_Te1_Te2 = 0; V_P_Dstar_Pi_Te1_Te2 = 0; V_P_Dstarstar_Sigma_Te1_Te2 = 0; V_P_Dstarstar_Pi_Te1_Te2 = 0; V_Pstar_S_Sigma_Te1_Te2 = 0; V_Pstar_P_Sigma_Te1_Te2 = 0; V_Pstar_P_Pi_Te1_Te2 = 0; V_Pstar_Pstar_Sigma_Te1_Te2 = 0; V_Pstar_Pstar_Pi_Te1_Te2 = 0.009338302014469; V_Pstar_D_Sigma_Te1_Te2 = 0; V_Pstar_D_Pi_Te1_Te2 = 0; V_Pstar_Dstar_Sigma_Te1_Te2 = 0; V_Pstar_Dstar_Pi_Te1_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Pstar_Dstarstar_Pi_Te1_Te2 = 0; V_D_S_Sigma_Te1_Te2 = 0; V_D_P_Sigma_Te1_Te2 = 0; V_D_P_Pi_Te1_Te2 = 0; V_D_Pstar_Sigma_Te1_Te2 = 0; V_D_Pstar_Pi_Te1_Te2 = 0; V_D_D_Sigma_Te1_Te2 = 0; V_D_D_Pi_Te1_Te2 = 0; V_D_D_Delta_Te1_Te2 = 0; V_D_Dstar_Sigma_Te1_Te2 = 0; V_D_Dstar_Pi_Te1_Te2 = 0; V_D_Dstar_Delta_Te1_Te2 = 0; V_D_Dstarstar_Sigma_Te1_Te2 = 0; V_D_Dstarstar_Pi_Te1_Te2 = 0; V_D_Dstarstar_Delta_Te1_Te2 = 0; V_Dstar_S_Sigma_Te1_Te2 = 0; V_Dstar_P_Sigma_Te1_Te2 = 0; V_Dstar_P_Pi_Te1_Te2 = 0; V_Dstar_Pstar_Sigma_Te1_Te2 = 0; V_Dstar_Pstar_Pi_Te1_Te2 = 0; V_Dstar_D_Sigma_Te1_Te2 = 0; V_Dstar_D_Pi_Te1_Te2 = 0; V_Dstar_D_Delta_Te1_Te2 = 0; V_Dstar_Dstar_Sigma_Te1_Te2 = 0; V_Dstar_Dstar_Pi_Te1_Te2 = 0; V_Dstar_Dstar_Delta_Te1_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Dstar_Dstarstar_Pi_Te1_Te2 = 0; V_Dstar_Dstarstar_Delta_Te1_Te2 = 0; V_Dstarstar_S_Sigma_Te1_Te2 = 0; V_Dstarstar_P_Sigma_Te1_Te2 = 0; V_Dstarstar_P_Pi_Te1_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Pstar_Pi_Te1_Te2 = 0; V_Dstarstar_D_Sigma_Te1_Te2 = 0; V_Dstarstar_D_Pi_Te1_Te2 = 0; V_Dstarstar_D_Delta_Te1_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Dstar_Pi_Te1_Te2 = 0; V_Dstarstar_Dstar_Delta_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te2 = 0; V_S_S_Sigma_Te2_Te1 = 0.001469169664811; V_S_P_Sigma_Te2_Te1 = 0; V_S_Pstar_Sigma_Te2_Te1 = 0; V_S_D_Sigma_Te2_Te1 = 0; V_S_Dstar_Sigma_Te2_Te1 = 0; V_S_Dstarstar_Sigma_Te2_Te1 = 0; V_P_S_Sigma_Te2_Te1 = 0; V_P_P_Sigma_Te2_Te1 = 4.584499525756115e-04; V_P_P_Pi_Te2_Te1 = 0; V_P_Pstar_Sigma_Te2_Te1 = 0; V_P_Pstar_Pi_Te2_Te1 = 0; V_P_D_Sigma_Te2_Te1 = 0; V_P_D_Pi_Te2_Te1 = 0; V_P_Dstar_Sigma_Te2_Te1 = 0; V_P_Dstar_Pi_Te2_Te1 = 0; V_P_Dstarstar_Sigma_Te2_Te1 = 0; V_P_Dstarstar_Pi_Te2_Te1 = 0; V_Pstar_S_Sigma_Te2_Te1 = 0; V_Pstar_P_Sigma_Te2_Te1 = 0; V_Pstar_P_Pi_Te2_Te1 = 0; V_Pstar_Pstar_Sigma_Te2_Te1 = 0; V_Pstar_Pstar_Pi_Te2_Te1 = 0.009338302014469; V_Pstar_D_Sigma_Te2_Te1 = 0; V_Pstar_D_Pi_Te2_Te1 = 0; V_Pstar_Dstar_Sigma_Te2_Te1 = 0; V_Pstar_Dstar_Pi_Te2_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Pstar_Dstarstar_Pi_Te2_Te1 = 0; V_D_S_Sigma_Te2_Te1 = 0; V_D_P_Sigma_Te2_Te1 = 0; V_D_P_Pi_Te2_Te1 = 0; V_D_Pstar_Sigma_Te2_Te1 = 0; V_D_Pstar_Pi_Te2_Te1 = 0; V_D_D_Sigma_Te2_Te1 = 0; V_D_D_Pi_Te2_Te1 = 0; V_D_D_Delta_Te2_Te1 = 0; V_D_Dstar_Sigma_Te2_Te1 = 0; V_D_Dstar_Pi_Te2_Te1 = 0; V_D_Dstar_Delta_Te2_Te1 = 0; V_D_Dstarstar_Sigma_Te2_Te1 = 0; V_D_Dstarstar_Pi_Te2_Te1 = 0; V_D_Dstarstar_Delta_Te2_Te1 = 0; V_Dstar_S_Sigma_Te2_Te1 = 0; V_Dstar_P_Sigma_Te2_Te1 = 0; V_Dstar_P_Pi_Te2_Te1 = 0; V_Dstar_Pstar_Sigma_Te2_Te1 = 0; V_Dstar_Pstar_Pi_Te2_Te1 = 0; V_Dstar_D_Sigma_Te2_Te1 = 0; V_Dstar_D_Pi_Te2_Te1 = 0; V_Dstar_D_Delta_Te2_Te1 = 0; V_Dstar_Dstar_Sigma_Te2_Te1 = 0; V_Dstar_Dstar_Pi_Te2_Te1 = 0; V_Dstar_Dstar_Delta_Te2_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Dstar_Dstarstar_Pi_Te2_Te1 = 0; V_Dstar_Dstarstar_Delta_Te2_Te1 = 0; V_Dstarstar_S_Sigma_Te2_Te1 = 0; V_Dstarstar_P_Sigma_Te2_Te1 = 0; V_Dstarstar_P_Pi_Te2_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Pstar_Pi_Te2_Te1 = 0; V_Dstarstar_D_Sigma_Te2_Te1 = 0; V_Dstarstar_D_Pi_Te2_Te1 = 0; V_Dstarstar_D_Delta_Te2_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Dstar_Pi_Te2_Te1 = 0; V_Dstarstar_Dstar_Delta_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te1 = 0; V_S_S_Sigma_Te3_Te4 = 0.001469169664811; V_S_P_Sigma_Te3_Te4 = 0; V_S_Pstar_Sigma_Te3_Te4 = 0; V_S_D_Sigma_Te3_Te4 = 0; V_S_Dstar_Sigma_Te3_Te4 = 0; V_S_Dstarstar_Sigma_Te3_Te4 = 0; V_P_S_Sigma_Te3_Te4 = 0; V_P_P_Sigma_Te3_Te4 = 4.584499525756115e-04; V_P_P_Pi_Te3_Te4 = 0; V_P_Pstar_Sigma_Te3_Te4 = 0; V_P_Pstar_Pi_Te3_Te4 = 0; V_P_D_Sigma_Te3_Te4 = 0; V_P_D_Pi_Te3_Te4 = 0; V_P_Dstar_Sigma_Te3_Te4 = 0; V_P_Dstar_Pi_Te3_Te4 = 0; V_P_Dstarstar_Sigma_Te3_Te4 = 0; V_P_Dstarstar_Pi_Te3_Te4 = 0; V_Pstar_S_Sigma_Te3_Te4 = 0; V_Pstar_P_Sigma_Te3_Te4 = 0; V_Pstar_P_Pi_Te3_Te4 = 0; V_Pstar_Pstar_Sigma_Te3_Te4 = 0; V_Pstar_Pstar_Pi_Te3_Te4 = 0.009338302014469; V_Pstar_D_Sigma_Te3_Te4 = 0; V_Pstar_D_Pi_Te3_Te4 = 0; V_Pstar_Dstar_Sigma_Te3_Te4 = 0; V_Pstar_Dstar_Pi_Te3_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Pstar_Dstarstar_Pi_Te3_Te4 = 0; V_D_S_Sigma_Te3_Te4 = 0; V_D_P_Sigma_Te3_Te4 = 0; V_D_P_Pi_Te3_Te4 = 0; V_D_Pstar_Sigma_Te3_Te4 = 0; V_D_Pstar_Pi_Te3_Te4 = 0; V_D_D_Sigma_Te3_Te4 = 0; V_D_D_Pi_Te3_Te4 = 0; V_D_D_Delta_Te3_Te4 = 0; V_D_Dstar_Sigma_Te3_Te4 = 0; V_D_Dstar_Pi_Te3_Te4 = 0; V_D_Dstar_Delta_Te3_Te4 = 0; V_D_Dstarstar_Sigma_Te3_Te4 = 0; V_D_Dstarstar_Pi_Te3_Te4 = 0; V_D_Dstarstar_Delta_Te3_Te4 = 0; V_Dstar_S_Sigma_Te3_Te4 = 0; V_Dstar_P_Sigma_Te3_Te4 = 0; V_Dstar_P_Pi_Te3_Te4 = 0; V_Dstar_Pstar_Sigma_Te3_Te4 = 0; V_Dstar_Pstar_Pi_Te3_Te4 = 0; V_Dstar_D_Sigma_Te3_Te4 = 0; V_Dstar_D_Pi_Te3_Te4 = 0; V_Dstar_D_Delta_Te3_Te4 = 0; V_Dstar_Dstar_Sigma_Te3_Te4 = 0; V_Dstar_Dstar_Pi_Te3_Te4 = 0; V_Dstar_Dstar_Delta_Te3_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Dstar_Dstarstar_Pi_Te3_Te4 = 0; V_Dstar_Dstarstar_Delta_Te3_Te4 = 0; V_Dstarstar_S_Sigma_Te3_Te4 = 0; V_Dstarstar_P_Sigma_Te3_Te4 = 0; V_Dstarstar_P_Pi_Te3_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Pstar_Pi_Te3_Te4 = 0; V_Dstarstar_D_Sigma_Te3_Te4 = 0; V_Dstarstar_D_Pi_Te3_Te4 = 0; V_Dstarstar_D_Delta_Te3_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Dstar_Pi_Te3_Te4 = 0; V_Dstarstar_Dstar_Delta_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te4 = 0; V_S_S_Sigma_Te4_Te3 = 0.001469169664811; V_S_P_Sigma_Te4_Te3 = 0; V_S_Pstar_Sigma_Te4_Te3 = 0; V_S_D_Sigma_Te4_Te3 = 0; V_S_Dstar_Sigma_Te4_Te3 = 0; V_S_Dstarstar_Sigma_Te4_Te3 = 0; V_P_S_Sigma_Te4_Te3 = 0; V_P_P_Sigma_Te4_Te3 = 4.584499525756115e-04; V_P_P_Pi_Te4_Te3 = 0; V_P_Pstar_Sigma_Te4_Te3 = 0; V_P_Pstar_Pi_Te4_Te3 = 0; V_P_D_Sigma_Te4_Te3 = 0; V_P_D_Pi_Te4_Te3 = 0; V_P_Dstar_Sigma_Te4_Te3 = 0; V_P_Dstar_Pi_Te4_Te3 = 0; V_P_Dstarstar_Sigma_Te4_Te3 = 0; V_P_Dstarstar_Pi_Te4_Te3 = 0; V_Pstar_S_Sigma_Te4_Te3 = 0; V_Pstar_P_Sigma_Te4_Te3 = 0; V_Pstar_P_Pi_Te4_Te3 = 0; V_Pstar_Pstar_Sigma_Te4_Te3 = 0; V_Pstar_Pstar_Pi_Te4_Te3 = 0.009338302014469; V_Pstar_D_Sigma_Te4_Te3 = 0; V_Pstar_D_Pi_Te4_Te3 = 0; V_Pstar_Dstar_Sigma_Te4_Te3 = 0; V_Pstar_Dstar_Pi_Te4_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Pstar_Dstarstar_Pi_Te4_Te3 = 0; V_D_S_Sigma_Te4_Te3 = 0; V_D_P_Sigma_Te4_Te3 = 0; V_D_P_Pi_Te4_Te3 = 0; V_D_Pstar_Sigma_Te4_Te3 = 0; V_D_Pstar_Pi_Te4_Te3 = 0; V_D_D_Sigma_Te4_Te3 = 0; V_D_D_Pi_Te4_Te3 = 0; V_D_D_Delta_Te4_Te3 = 0; V_D_Dstar_Sigma_Te4_Te3 = 0; V_D_Dstar_Pi_Te4_Te3 = 0; V_D_Dstar_Delta_Te4_Te3 = 0; V_D_Dstarstar_Sigma_Te4_Te3 = 0; V_D_Dstarstar_Pi_Te4_Te3 = 0; V_D_Dstarstar_Delta_Te4_Te3 = 0; V_Dstar_S_Sigma_Te4_Te3 = 0; V_Dstar_P_Sigma_Te4_Te3 = 0; V_Dstar_P_Pi_Te4_Te3 = 0; V_Dstar_Pstar_Sigma_Te4_Te3 = 0; V_Dstar_Pstar_Pi_Te4_Te3 = 0; V_Dstar_D_Sigma_Te4_Te3 = 0; V_Dstar_D_Pi_Te4_Te3 = 0; V_Dstar_D_Delta_Te4_Te3 = 0; V_Dstar_Dstar_Sigma_Te4_Te3 = 0; V_Dstar_Dstar_Pi_Te4_Te3 = 0; V_Dstar_Dstar_Delta_Te4_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Dstar_Dstarstar_Pi_Te4_Te3 = 0; V_Dstar_Dstarstar_Delta_Te4_Te3 = 0; V_Dstarstar_S_Sigma_Te4_Te3 = 0; V_Dstarstar_P_Sigma_Te4_Te3 = 0; V_Dstarstar_P_Pi_Te4_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Pstar_Pi_Te4_Te3 = 0; V_Dstarstar_D_Sigma_Te4_Te3 = 0; V_Dstarstar_D_Pi_Te4_Te3 = 0; V_Dstarstar_D_Delta_Te4_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Dstar_Pi_Te4_Te3 = 0; V_Dstarstar_Dstar_Delta_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te3 = 0; V_S_S_Sigma_Te2_Te3 = -0.814187195636765; V_S_P_Sigma_Te2_Te3 = 0.007352018291177; V_S_Pstar_Sigma_Te2_Te3 = 0.008032433955129; V_S_D_Sigma_Te2_Te3 = 0; V_S_Dstar_Sigma_Te2_Te3 = 0; V_S_Dstarstar_Sigma_Te2_Te3 = 0; V_P_S_Sigma_Te2_Te3 = -0.007352018291177; V_P_P_Sigma_Te2_Te3 = 0.351956986136521; V_P_P_Pi_Te2_Te3 = 0; V_P_Pstar_Sigma_Te2_Te3 = -2.433248788276684e-04; V_P_Pstar_Pi_Te2_Te3 = 0; V_P_D_Sigma_Te2_Te3 = 0; V_P_D_Pi_Te2_Te3 = 0; V_P_Dstar_Sigma_Te2_Te3 = 0; V_P_Dstar_Pi_Te2_Te3 = 0; V_P_Dstarstar_Sigma_Te2_Te3 = 0; V_P_Dstarstar_Pi_Te2_Te3 = 0; V_Pstar_S_Sigma_Te2_Te3 = -0.008032433955129; V_Pstar_P_Sigma_Te2_Te3 = -2.433248788276684e-04; V_Pstar_P_Pi_Te2_Te3 = 0; V_Pstar_Pstar_Sigma_Te2_Te3 = 0.067748933193816; V_Pstar_Pstar_Pi_Te2_Te3 = -0.437349169148988; V_Pstar_D_Sigma_Te2_Te3 = 0; V_Pstar_D_Pi_Te2_Te3 = 0; V_Pstar_Dstar_Sigma_Te2_Te3 = 0; V_Pstar_Dstar_Pi_Te2_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Pstar_Dstarstar_Pi_Te2_Te3 = 0; V_D_S_Sigma_Te2_Te3 = 0; V_D_P_Sigma_Te2_Te3 = 0; V_D_P_Pi_Te2_Te3 = 0; V_D_Pstar_Sigma_Te2_Te3 = 0; V_D_Pstar_Pi_Te2_Te3 = 0; V_D_D_Sigma_Te2_Te3 = 0; V_D_D_Pi_Te2_Te3 = 0; V_D_D_Delta_Te2_Te3 = 0; V_D_Dstar_Sigma_Te2_Te3 = 0; V_D_Dstar_Pi_Te2_Te3 = 0; V_D_Dstar_Delta_Te2_Te3 = 0; V_D_Dstarstar_Sigma_Te2_Te3 = 0; V_D_Dstarstar_Pi_Te2_Te3 = 0; V_D_Dstarstar_Delta_Te2_Te3 = 0; V_Dstar_S_Sigma_Te2_Te3 = 0; V_Dstar_P_Sigma_Te2_Te3 = 0; V_Dstar_P_Pi_Te2_Te3 = 0; V_Dstar_Pstar_Sigma_Te2_Te3 = 0; V_Dstar_Pstar_Pi_Te2_Te3 = 0; V_Dstar_D_Sigma_Te2_Te3 = 0; V_Dstar_D_Pi_Te2_Te3 = 0; V_Dstar_D_Delta_Te2_Te3 = 0; V_Dstar_Dstar_Sigma_Te2_Te3 = 0; V_Dstar_Dstar_Pi_Te2_Te3 = 0; V_Dstar_Dstar_Delta_Te2_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Dstar_Dstarstar_Pi_Te2_Te3 = 0; V_Dstar_Dstarstar_Delta_Te2_Te3 = 0; V_Dstarstar_S_Sigma_Te2_Te3 = 0; V_Dstarstar_P_Sigma_Te2_Te3 = 0; V_Dstarstar_P_Pi_Te2_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Pstar_Pi_Te2_Te3 = 0; V_Dstarstar_D_Sigma_Te2_Te3 = 0; V_Dstarstar_D_Pi_Te2_Te3 = 0; V_Dstarstar_D_Delta_Te2_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Dstar_Pi_Te2_Te3 = 0; V_Dstarstar_Dstar_Delta_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te3 = 0; V_S_S_Sigma_Te3_Te2 = -0.814187195636765; V_S_P_Sigma_Te3_Te2 = 0.007352018291177; V_S_Pstar_Sigma_Te3_Te2 = 0.008032433955129; V_S_D_Sigma_Te3_Te2 = 0; V_S_Dstar_Sigma_Te3_Te2 = 0; V_S_Dstarstar_Sigma_Te3_Te2 = 0; V_P_S_Sigma_Te3_Te2 = 0.007352018291177; V_P_P_Sigma_Te3_Te2 = 0.351956986136521; V_P_P_Pi_Te3_Te2 = 0; V_P_Pstar_Sigma_Te3_Te2 = -2.433248788276684e-04; V_P_Pstar_Pi_Te3_Te2 = 0; V_P_D_Sigma_Te3_Te2 = 0; V_P_D_Pi_Te3_Te2 = 0; V_P_Dstar_Sigma_Te3_Te2 = 0; V_P_Dstar_Pi_Te3_Te2 = 0; V_P_Dstarstar_Sigma_Te3_Te2 = 0; V_P_Dstarstar_Pi_Te3_Te2 = 0; V_Pstar_S_Sigma_Te3_Te2 = -0.008032433955129; V_Pstar_P_Sigma_Te3_Te2 = -2.433248788276684e-04; V_Pstar_P_Pi_Te3_Te2 = 0; V_Pstar_Pstar_Sigma_Te3_Te2 = 0.067748933193816; V_Pstar_Pstar_Pi_Te3_Te2 = -0.437349169148988; V_Pstar_D_Sigma_Te3_Te2 = 0; V_Pstar_D_Pi_Te3_Te2 = 0; V_Pstar_Dstar_Sigma_Te3_Te2 = 0; V_Pstar_Dstar_Pi_Te3_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Pstar_Dstarstar_Pi_Te3_Te2 = 0; V_D_S_Sigma_Te3_Te2 = 0; V_D_P_Sigma_Te3_Te2 = 0; V_D_P_Pi_Te3_Te2 = 0; V_D_Pstar_Sigma_Te3_Te2 = 0; V_D_Pstar_Pi_Te3_Te2 = 0; V_D_D_Sigma_Te3_Te2 = 0; V_D_D_Pi_Te3_Te2 = 0; V_D_D_Delta_Te3_Te2 = 0; V_D_Dstar_Sigma_Te3_Te2 = 0; V_D_Dstar_Pi_Te3_Te2 = 0; V_D_Dstar_Delta_Te3_Te2 = 0; V_D_Dstarstar_Sigma_Te3_Te2 = 0; V_D_Dstarstar_Pi_Te3_Te2 = 0; V_D_Dstarstar_Delta_Te3_Te2 = 0; V_Dstar_S_Sigma_Te3_Te2 = 0; V_Dstar_P_Sigma_Te3_Te2 = 0; V_Dstar_P_Pi_Te3_Te2 = 0; V_Dstar_Pstar_Sigma_Te3_Te2 = 0; V_Dstar_Pstar_Pi_Te3_Te2 = 0; V_Dstar_D_Sigma_Te3_Te2 = 0; V_Dstar_D_Pi_Te3_Te2 = 0; V_Dstar_D_Delta_Te3_Te2 = 0; V_Dstar_Dstar_Sigma_Te3_Te2 = 0; V_Dstar_Dstar_Pi_Te3_Te2 = 0; V_Dstar_Dstar_Delta_Te3_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Dstar_Dstarstar_Pi_Te3_Te2 = 0; V_Dstar_Dstarstar_Delta_Te3_Te2 = 0; V_Dstarstar_S_Sigma_Te3_Te2 = 0; V_Dstarstar_P_Sigma_Te3_Te2 = 0; V_Dstarstar_P_Pi_Te3_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Pstar_Pi_Te3_Te2 = 0; V_Dstarstar_D_Sigma_Te3_Te2 = 0; V_Dstarstar_D_Pi_Te3_Te2 = 0; V_Dstarstar_D_Delta_Te3_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Dstar_Pi_Te3_Te2 = 0; V_Dstarstar_Dstar_Delta_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te2 = 0; V_S_S_Sigma_Te1_Te4 = -0.814187195636765; V_S_P_Sigma_Te1_Te4 = 0.007352018291177; V_S_Pstar_Sigma_Te1_Te4 = 0.008032433955129; V_S_D_Sigma_Te1_Te4 = 0; V_S_Dstar_Sigma_Te1_Te4 = 0; V_S_Dstarstar_Sigma_Te1_Te4 = 0; V_P_S_Sigma_Te1_Te4 = -0.007352018291177; V_P_P_Sigma_Te1_Te4 = 0.351956986136521; V_P_P_Pi_Te1_Te4 = 0; V_P_Pstar_Sigma_Te1_Te4 = -2.433248788276684e-04; V_P_Pstar_Pi_Te1_Te4 = 0; V_P_D_Sigma_Te1_Te4 = 0; V_P_D_Pi_Te1_Te4 = 0; V_P_Dstar_Sigma_Te1_Te4 = 0; V_P_Dstar_Pi_Te1_Te4 = 0; V_P_Dstarstar_Sigma_Te1_Te4 = 0; V_P_Dstarstar_Pi_Te1_Te4 = 0; V_Pstar_S_Sigma_Te1_Te4 = -0.008032433955129; V_Pstar_P_Sigma_Te1_Te4 = -2.433248788276684e-04; V_Pstar_P_Pi_Te1_Te4 = 0; V_Pstar_Pstar_Sigma_Te1_Te4 = 0.067748933193816; V_Pstar_Pstar_Pi_Te1_Te4 = -0.437349169148988; V_Pstar_D_Sigma_Te1_Te4 = 0; V_Pstar_D_Pi_Te1_Te4 = 0; V_Pstar_Dstar_Sigma_Te1_Te4 = 0; V_Pstar_Dstar_Pi_Te1_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Pstar_Dstarstar_Pi_Te1_Te4 = 0; V_D_S_Sigma_Te1_Te4 = 0; V_D_P_Sigma_Te1_Te4 = 0; V_D_P_Pi_Te1_Te4 = 0; V_D_Pstar_Sigma_Te1_Te4 = 0; V_D_Pstar_Pi_Te1_Te4 = 0; V_D_D_Sigma_Te1_Te4 = 0; V_D_D_Pi_Te1_Te4 = 0; V_D_D_Delta_Te1_Te4 = 0; V_D_Dstar_Sigma_Te1_Te4 = 0; V_D_Dstar_Pi_Te1_Te4 = 0; V_D_Dstar_Delta_Te1_Te4 = 0; V_D_Dstarstar_Sigma_Te1_Te4 = 0; V_D_Dstarstar_Pi_Te1_Te4 = 0; V_D_Dstarstar_Delta_Te1_Te4 = 0; V_Dstar_S_Sigma_Te1_Te4 = 0; V_Dstar_P_Sigma_Te1_Te4 = 0; V_Dstar_P_Pi_Te1_Te4 = 0; V_Dstar_Pstar_Sigma_Te1_Te4 = 0; V_Dstar_Pstar_Pi_Te1_Te4 = 0; V_Dstar_D_Sigma_Te1_Te4 = 0; V_Dstar_D_Pi_Te1_Te4 = 0; V_Dstar_D_Delta_Te1_Te4 = 0; V_Dstar_Dstar_Sigma_Te1_Te4 = 0; V_Dstar_Dstar_Pi_Te1_Te4 = 0; V_Dstar_Dstar_Delta_Te1_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Dstar_Dstarstar_Pi_Te1_Te4 = 0; V_Dstar_Dstarstar_Delta_Te1_Te4 = 0; V_Dstarstar_S_Sigma_Te1_Te4 = 0; V_Dstarstar_P_Sigma_Te1_Te4 = 0; V_Dstarstar_P_Pi_Te1_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Pstar_Pi_Te1_Te4 = 0; V_Dstarstar_D_Sigma_Te1_Te4 = 0; V_Dstarstar_D_Pi_Te1_Te4 = 0; V_Dstarstar_D_Delta_Te1_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Dstar_Pi_Te1_Te4 = 0; V_Dstarstar_Dstar_Delta_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te4 = 0; V_S_S_Sigma_Te4_Te1 = -0.814187195636765; V_S_P_Sigma_Te4_Te1 = 0.007352018291177; V_S_Pstar_Sigma_Te4_Te1 = 0.008032433955129; V_S_D_Sigma_Te4_Te1 = 0; V_S_Dstar_Sigma_Te4_Te1 = 0; V_S_Dstarstar_Sigma_Te4_Te1 = 0; V_P_S_Sigma_Te4_Te1 = 0.007352018291177; V_P_P_Sigma_Te4_Te1 = 0.351956986136521; V_P_P_Pi_Te4_Te1 = 0; V_P_Pstar_Sigma_Te4_Te1 = -2.433248788276684e-04; V_P_Pstar_Pi_Te4_Te1 = 0; V_P_D_Sigma_Te4_Te1 = 0; V_P_D_Pi_Te4_Te1 = 0; V_P_Dstar_Sigma_Te4_Te1 = 0; V_P_Dstar_Pi_Te4_Te1 = 0; V_P_Dstarstar_Sigma_Te4_Te1 = 0; V_P_Dstarstar_Pi_Te4_Te1 = 0; V_Pstar_S_Sigma_Te4_Te1 = -0.008032433955129; V_Pstar_P_Sigma_Te4_Te1 = -2.433248788276684e-04; V_Pstar_P_Pi_Te4_Te1 = 0; V_Pstar_Pstar_Sigma_Te4_Te1 = 0.067748933193816; V_Pstar_Pstar_Pi_Te4_Te1 = -0.437349169148988; V_Pstar_D_Sigma_Te4_Te1 = 0; V_Pstar_D_Pi_Te4_Te1 = 0; V_Pstar_Dstar_Sigma_Te4_Te1 = 0; V_Pstar_Dstar_Pi_Te4_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Pstar_Dstarstar_Pi_Te4_Te1 = 0; V_D_S_Sigma_Te4_Te1 = 0; V_D_P_Sigma_Te4_Te1 = 0; V_D_P_Pi_Te4_Te1 = 0; V_D_Pstar_Sigma_Te4_Te1 = 0; V_D_Pstar_Pi_Te4_Te1 = 0; V_D_D_Sigma_Te4_Te1 = 0; V_D_D_Pi_Te4_Te1 = 0; V_D_D_Delta_Te4_Te1 = 0; V_D_Dstar_Sigma_Te4_Te1 = 0; V_D_Dstar_Pi_Te4_Te1 = 0; V_D_Dstar_Delta_Te4_Te1 = 0; V_D_Dstarstar_Sigma_Te4_Te1 = 0; V_D_Dstarstar_Pi_Te4_Te1 = 0; V_D_Dstarstar_Delta_Te4_Te1 = 0; V_Dstar_S_Sigma_Te4_Te1 = 0; V_Dstar_P_Sigma_Te4_Te1 = 0; V_Dstar_P_Pi_Te4_Te1 = 0; V_Dstar_Pstar_Sigma_Te4_Te1 = 0; V_Dstar_Pstar_Pi_Te4_Te1 = 0; V_Dstar_D_Sigma_Te4_Te1 = 0; V_Dstar_D_Pi_Te4_Te1 = 0; V_Dstar_D_Delta_Te4_Te1 = 0; V_Dstar_Dstar_Sigma_Te4_Te1 = 0; V_Dstar_Dstar_Pi_Te4_Te1 = 0; V_Dstar_Dstar_Delta_Te4_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Dstar_Dstarstar_Pi_Te4_Te1 = 0; V_Dstar_Dstarstar_Delta_Te4_Te1 = 0; V_Dstarstar_S_Sigma_Te4_Te1 = 0; V_Dstarstar_P_Sigma_Te4_Te1 = 0; V_Dstarstar_P_Pi_Te4_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Pstar_Pi_Te4_Te1 = 0; V_Dstarstar_D_Sigma_Te4_Te1 = 0; V_Dstarstar_D_Pi_Te4_Te1 = 0; V_Dstarstar_D_Delta_Te4_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Dstar_Pi_Te4_Te1 = 0; V_Dstarstar_Dstar_Delta_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te1 = 0; } } group MoS2_SO { // param_set = YaohuaTan; // param_set_ref = "Generated in Purdue by NEW5 team April 2014 "; group param_GGA_Oct2014 { // Yaohua, Hesam and Tarek contributed to this parameter set SO_S_W = 0.0; SO_D_W = 0.340876283983242;//0.170438141991621; SO_Dstar_W = 0.340876283983242;//0.170438141991621; SO_Dstarstar_W = 0.340876283983242;//0.170438141991621; SO_P_W = 0.0 ; SO_Pstar_W = 0.0 ; SO_S_Te1 = 0.0; SO_D_Te1 = 0.0; SO_Dstar_Te1 = 0.0; SO_Dstarstar_Te1 = 0.0; SO_P_Te1 = -0.100433608349078;// -0.050216804174539 ; SO_Pstar_Te1 = -0.100433608349078;// -0.050216804174539 ; SO_S_Te2 = 0.0; SO_D_Te2 = 0.0; SO_Dstar_Te2 = 0.0; SO_Dstarstar_Te2 = 0.0; SO_P_Te2 = -0.100433608349078;// -0.050216804174539 ; SO_Pstar_Te2 = -0.100433608349078;// -0.050216804174539 ; SO_S_Te3 = 0.0; SO_D_Te3 = 0.0; SO_Dstar_Te3 = 0.0; SO_Dstarstar_Te3 = 0.0; SO_P_Te3 = -0.100433608349078;// -0.050216804174539 ; SO_Pstar_Te3 = -0.100433608349078;// -0.050216804174539 ; SO_S_Te4 = 0.0; SO_D_Te4 = 0.0; SO_Dstar_Te4 = 0.0; SO_Dstarstar_Te4 = 0.0; SO_P_Te4 = -0.100433608349078;// -0.050216804174539 ; SO_Pstar_Te4 = -0.100433608349078;// -0.050216804174539 ; E_S_W = 6.428533176087644; E_Dz2_W = 1.755567030927538; E_Dxzstar_W = 2.957036602763374; E_Dyzstar_W = 2.957036602763374; E_Dxystarstar_W = 1.709915651492965; E_Dx2~y2starstar_W = 1.709915651492965; E_Pz_W = 6.930498463460896; E_Pxstar_W = 25.918524708488150; E_Pystar_W = 25.918524708488150; E_S_Te1 = 10.462808122744626; E_Pz_Te1 = 2.166435326611009; E_Pxstar_Te1 = 0.773344407668038; E_Pystar_Te1 = 0.773344407668038; E_Dz2_Te1 = 310; E_Dxzstar_Te1 = 310; E_Dyzstar_Te1 = 310; E_Dxystarstar_Te1 = 3.101000000000000e+02; E_Dx2~y2starstar_Te1 = 3.101000000000000e+02; E_S_Te2 = 10.462808122744626; E_Pz_Te2 = 2.166435326611009; E_Pxstar_Te2 = 0.773344407668038; E_Pystar_Te2 = 0.773344407668038; E_Dz2_Te2 = 310; E_Dxzstar_Te2 = 310; E_Dyzstar_Te2 = 310; E_Dxystarstar_Te2 = 3.101000000000000e+02; E_Dx2~y2starstar_Te2 = 3.101000000000000e+02; E_S_Te3 = 10.462808122744626; E_Pz_Te3 = 2.166435326611009; E_Pxstar_Te3 = 0.773344407668038; E_Pystar_Te3 = 0.773344407668038; E_Dz2_Te3 = 310; E_Dxzstar_Te3 = 310; E_Dyzstar_Te3 = 310; E_Dxystarstar_Te3 = 3.101000000000000e+02; E_Dx2~y2starstar_Te3 = 3.101000000000000e+02; E_S_Te4 = 10.462808122744626; E_Pz_Te4 = 2.166435326611009; E_Pxstar_Te4 = 0.773344407668038; E_Pystar_Te4 = 0.773344407668038; E_Dz2_Te4 = 310; E_Dxzstar_Te4 = 310; E_Dyzstar_Te4 = 310; E_Dxystarstar_Te4 = 3.101000000000000e+02; E_Dx2~y2starstar_Te4 = 3.101000000000000e+02; V_S_S_Sigma_W_Te1 = 9.797759253844574e-04; V_S_P_Sigma_W_Te1 = -2.237009253728670; V_S_Pstar_Sigma_W_Te1 = 1.123648930957954; V_S_D_Sigma_W_Te1 = 0; V_S_Dstar_Sigma_W_Te1 = 0; V_S_Dstarstar_Sigma_W_Te1 = 0; V_P_S_Sigma_W_Te1 = 2.797323233126762; V_P_P_Sigma_W_Te1 = -1.406014119082307; V_P_P_Pi_W_Te1 = 0; V_P_Pstar_Sigma_W_Te1 = -1.472679534607125; V_P_Pstar_Pi_W_Te1 = 0; V_P_D_Sigma_W_Te1 = 0; V_P_D_Pi_W_Te1 = 0; V_P_Dstar_Sigma_W_Te1 = 0; V_P_Dstar_Pi_W_Te1 = 0; V_P_Dstarstar_Sigma_W_Te1 = 0; V_P_Dstarstar_Pi_W_Te1 = 0; V_Pstar_S_Sigma_W_Te1 = -2.883106302415023; V_Pstar_P_Sigma_W_Te1 = 4.197428543527224; V_Pstar_P_Pi_W_Te1 = 0; V_Pstar_Pstar_Sigma_W_Te1 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te1 = 2.015964158428202; V_Pstar_D_Sigma_W_Te1 = 0; V_Pstar_D_Pi_W_Te1 = 0; V_Pstar_Dstar_Sigma_W_Te1 = 0; V_Pstar_Dstar_Pi_W_Te1 = 0; V_Pstar_Dstarstar_Sigma_W_Te1 = 0; V_Pstar_Dstarstar_Pi_W_Te1 = 0; V_D_S_Sigma_W_Te1 = -7.122600737123289; V_D_P_Sigma_W_Te1 = 0; V_D_P_Pi_W_Te1 = -0.266532704952125; V_D_Pstar_Sigma_W_Te1 = 0; V_D_Pstar_Pi_W_Te1 = 1.703871120350643; V_D_D_Sigma_W_Te1 = 0; V_D_D_Pi_W_Te1 = 0; V_D_D_Delta_W_Te1 = 0; V_D_Dstar_Sigma_W_Te1 = 0; V_D_Dstar_Pi_W_Te1 = 0; V_D_Dstar_Delta_W_Te1 = 0; V_D_Dstarstar_Sigma_W_Te1 = 0; V_D_Dstarstar_Pi_W_Te1 = 0; V_D_Dstarstar_Delta_W_Te1 = 0; V_Dstar_S_Sigma_W_Te1 = 0.004596947232126; V_Dstar_P_Sigma_W_Te1 = 1.828797230814752; V_Dstar_P_Pi_W_Te1 = 0; V_Dstar_Pstar_Sigma_W_Te1 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te1 = -0.866269888148240; V_Dstar_D_Sigma_W_Te1 = 0; V_Dstar_D_Pi_W_Te1 = 0; V_Dstar_D_Delta_W_Te1 = 0; V_Dstar_Dstar_Sigma_W_Te1 = 0; V_Dstar_Dstar_Pi_W_Te1 = 0; V_Dstar_Dstar_Delta_W_Te1 = 0; V_Dstar_Dstarstar_Sigma_W_Te1 = 0; V_Dstar_Dstarstar_Pi_W_Te1 = 0; V_Dstar_Dstarstar_Delta_W_Te1 = 0; V_Dstarstar_S_Sigma_W_Te1 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te1 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te1 = 0; V_Dstarstar_Pstar_Sigma_W_Te1 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te1 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te1 = 0; V_Dstarstar_D_Pi_W_Te1 = 0; V_Dstarstar_D_Delta_W_Te1 = 0; V_Dstarstar_Dstar_Sigma_W_Te1 = 0; V_Dstarstar_Dstar_Pi_W_Te1 = 0; V_Dstarstar_Dstar_Delta_W_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te1 = 0; V_Dstarstar_Dstarstar_Pi_W_Te1 = 0; V_Dstarstar_Dstarstar_Delta_W_Te1 = 0; V_S_S_Sigma_Te1_W = 9.797759253844574e-04; V_S_P_Sigma_Te1_W = -2.797323233126762; V_S_Pstar_Sigma_Te1_W = 2.883106302415023; V_S_D_Sigma_Te1_W = -7.122600737123289; V_S_Dstar_Sigma_Te1_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te1_W = 1.261669508787486; V_P_S_Sigma_Te1_W = -2.797323233126762; V_P_P_Sigma_Te1_W = -1.406014119082307; V_P_P_Pi_Te1_W = 0; V_P_Pstar_Sigma_Te1_W = 4.197428543527224; V_P_Pstar_Pi_Te1_W = 0; V_P_D_Sigma_Te1_W = 0; V_P_D_Pi_Te1_W = 0.266532704952125; V_P_Dstar_Sigma_Te1_W = -1.828797230814752; V_P_Dstar_Pi_Te1_W = 0; V_P_Dstarstar_Sigma_Te1_W = -2.207148402946715; V_P_Dstarstar_Pi_Te1_W = 0; V_Pstar_S_Sigma_Te1_W = -1.123648930957954; V_Pstar_P_Sigma_Te1_W = -1.472679534607125; V_Pstar_P_Pi_Te1_W = 0; V_Pstar_Pstar_Sigma_Te1_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te1_W = 2.015964158428202; V_Pstar_D_Sigma_Te1_W = 0; V_Pstar_D_Pi_Te1_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te1_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te1_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te1_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te1_W = -0.936159837795743; V_D_S_Sigma_Te1_W = -7.122600737123289; V_D_P_Sigma_Te1_W = 0; V_D_P_Pi_Te1_W = 0; V_D_Pstar_Sigma_Te1_W = 0; V_D_Pstar_Pi_Te1_W = 0; V_D_D_Sigma_Te1_W = 0; V_D_D_Pi_Te1_W = 0; V_D_D_Delta_Te1_W = 0; V_D_Dstar_Sigma_Te1_W = 0; V_D_Dstar_Pi_Te1_W = 0; V_D_Dstar_Delta_Te1_W = 0; V_D_Dstarstar_Sigma_Te1_W = 0; V_D_Dstarstar_Pi_Te1_W = 0; V_D_Dstarstar_Delta_Te1_W = 0; V_Dstar_S_Sigma_Te1_W = 0; V_Dstar_P_Sigma_Te1_W = 0; V_Dstar_P_Pi_Te1_W = 0; V_Dstar_Pstar_Sigma_Te1_W = 0; V_Dstar_Pstar_Pi_Te1_W = 0; V_Dstar_D_Sigma_Te1_W = 0; V_Dstar_D_Pi_Te1_W = 0; V_Dstar_D_Delta_Te1_W = 0; V_Dstar_Dstar_Sigma_Te1_W = 0; V_Dstar_Dstar_Pi_Te1_W = 0; V_Dstar_Dstar_Delta_Te1_W = 0; V_Dstar_Dstarstar_Sigma_Te1_W = 0; V_Dstar_Dstarstar_Pi_Te1_W = 0; V_Dstar_Dstarstar_Delta_Te1_W = 0; V_Dstarstar_S_Sigma_Te1_W = 0; V_Dstarstar_P_Sigma_Te1_W = 0; V_Dstarstar_P_Pi_Te1_W = 0; V_Dstarstar_Pstar_Sigma_Te1_W = 0; V_Dstarstar_Pstar_Pi_Te1_W = 0; V_Dstarstar_D_Sigma_Te1_W = 0; V_Dstarstar_D_Pi_Te1_W = 0; V_Dstarstar_D_Delta_Te1_W = 0; V_Dstarstar_Dstar_Sigma_Te1_W = 0; V_Dstarstar_Dstar_Pi_Te1_W = 0; V_Dstarstar_Dstar_Delta_Te1_W = 0; V_Dstarstar_Dstarstar_Sigma_Te1_W = 0; V_Dstarstar_Dstarstar_Pi_Te1_W = 0; V_Dstarstar_Dstarstar_Delta_Te1_W = 0; V_S_S_Sigma_W_Te2 = 9.797759253844574e-04; V_S_P_Sigma_W_Te2 = -2.237009253728670; V_S_Pstar_Sigma_W_Te2 = 1.123648930957954; V_S_D_Sigma_W_Te2 = 0; V_S_Dstar_Sigma_W_Te2 = 0; V_S_Dstarstar_Sigma_W_Te2 = 0; V_P_S_Sigma_W_Te2 = 2.797323233126762; V_P_P_Sigma_W_Te2 = -1.406014119082307; V_P_P_Pi_W_Te2 = 0; V_P_Pstar_Sigma_W_Te2 = -1.472679534607125; V_P_Pstar_Pi_W_Te2 = 0; V_P_D_Sigma_W_Te2 = 0; V_P_D_Pi_W_Te2 = 0; V_P_Dstar_Sigma_W_Te2 = 0; V_P_Dstar_Pi_W_Te2 = 0; V_P_Dstarstar_Sigma_W_Te2 = 0; V_P_Dstarstar_Pi_W_Te2 = 0; V_Pstar_S_Sigma_W_Te2 = -2.883106302415023; V_Pstar_P_Sigma_W_Te2 = 4.197428543527224; V_Pstar_P_Pi_W_Te2 = 0; V_Pstar_Pstar_Sigma_W_Te2 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te2 = 2.015964158428202; V_Pstar_D_Sigma_W_Te2 = 0; V_Pstar_D_Pi_W_Te2 = 0; V_Pstar_Dstar_Sigma_W_Te2 = 0; V_Pstar_Dstar_Pi_W_Te2 = 0; V_Pstar_Dstarstar_Sigma_W_Te2 = 0; V_Pstar_Dstarstar_Pi_W_Te2 = 0; V_D_S_Sigma_W_Te2 = -7.122600737123289; V_D_P_Sigma_W_Te2 = 0; V_D_P_Pi_W_Te2 = -0.266532704952125; V_D_Pstar_Sigma_W_Te2 = 0; V_D_Pstar_Pi_W_Te2 = 1.703871120350643; V_D_D_Sigma_W_Te2 = 0; V_D_D_Pi_W_Te2 = 0; V_D_D_Delta_W_Te2 = 0; V_D_Dstar_Sigma_W_Te2 = 0; V_D_Dstar_Pi_W_Te2 = 0; V_D_Dstar_Delta_W_Te2 = 0; V_D_Dstarstar_Sigma_W_Te2 = 0; V_D_Dstarstar_Pi_W_Te2 = 0; V_D_Dstarstar_Delta_W_Te2 = 0; V_Dstar_S_Sigma_W_Te2 = 0.004596947232126; V_Dstar_P_Sigma_W_Te2 = 1.828797230814752; V_Dstar_P_Pi_W_Te2 = 0; V_Dstar_Pstar_Sigma_W_Te2 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te2 = -0.866269888148240; V_Dstar_D_Sigma_W_Te2 = 0; V_Dstar_D_Pi_W_Te2 = 0; V_Dstar_D_Delta_W_Te2 = 0; V_Dstar_Dstar_Sigma_W_Te2 = 0; V_Dstar_Dstar_Pi_W_Te2 = 0; V_Dstar_Dstar_Delta_W_Te2 = 0; V_Dstar_Dstarstar_Sigma_W_Te2 = 0; V_Dstar_Dstarstar_Pi_W_Te2 = 0; V_Dstar_Dstarstar_Delta_W_Te2 = 0; V_Dstarstar_S_Sigma_W_Te2 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te2 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te2 = 0; V_Dstarstar_Pstar_Sigma_W_Te2 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te2 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te2 = 0; V_Dstarstar_D_Pi_W_Te2 = 0; V_Dstarstar_D_Delta_W_Te2 = 0; V_Dstarstar_Dstar_Sigma_W_Te2 = 0; V_Dstarstar_Dstar_Pi_W_Te2 = 0; V_Dstarstar_Dstar_Delta_W_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te2 = 0; V_Dstarstar_Dstarstar_Pi_W_Te2 = 0; V_Dstarstar_Dstarstar_Delta_W_Te2 = 0; V_S_S_Sigma_Te2_W = 9.797759253844574e-04; V_S_P_Sigma_Te2_W = -2.797323233126762; V_S_Pstar_Sigma_Te2_W = 2.883106302415023; V_S_D_Sigma_Te2_W = -7.122600737123289; V_S_Dstar_Sigma_Te2_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te2_W = 1.261669508787486; V_P_S_Sigma_Te2_W = -2.797323233126762; V_P_P_Sigma_Te2_W = -1.406014119082307; V_P_P_Pi_Te2_W = 0; V_P_Pstar_Sigma_Te2_W = 4.197428543527224; V_P_Pstar_Pi_Te2_W = 0; V_P_D_Sigma_Te2_W = 0; V_P_D_Pi_Te2_W = 0.266532704952125; V_P_Dstar_Sigma_Te2_W = -1.828797230814752; V_P_Dstar_Pi_Te2_W = 0; V_P_Dstarstar_Sigma_Te2_W = -2.207148402946715; V_P_Dstarstar_Pi_Te2_W = 0; V_Pstar_S_Sigma_Te2_W = -1.123648930957954; V_Pstar_P_Sigma_Te2_W = -1.472679534607125; V_Pstar_P_Pi_Te2_W = 0; V_Pstar_Pstar_Sigma_Te2_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te2_W = 2.015964158428202; V_Pstar_D_Sigma_Te2_W = 0; V_Pstar_D_Pi_Te2_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te2_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te2_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te2_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te2_W = -0.936159837795743; V_D_S_Sigma_Te2_W = -7.122600737123289; V_D_P_Sigma_Te2_W = 0; V_D_P_Pi_Te2_W = 0; V_D_Pstar_Sigma_Te2_W = 0; V_D_Pstar_Pi_Te2_W = 0; V_D_D_Sigma_Te2_W = 0; V_D_D_Pi_Te2_W = 0; V_D_D_Delta_Te2_W = 0; V_D_Dstar_Sigma_Te2_W = 0; V_D_Dstar_Pi_Te2_W = 0; V_D_Dstar_Delta_Te2_W = 0; V_D_Dstarstar_Sigma_Te2_W = 0; V_D_Dstarstar_Pi_Te2_W = 0; V_D_Dstarstar_Delta_Te2_W = 0; V_Dstar_S_Sigma_Te2_W = 0; V_Dstar_P_Sigma_Te2_W = 0; V_Dstar_P_Pi_Te2_W = 0; V_Dstar_Pstar_Sigma_Te2_W = 0; V_Dstar_Pstar_Pi_Te2_W = 0; V_Dstar_D_Sigma_Te2_W = 0; V_Dstar_D_Pi_Te2_W = 0; V_Dstar_D_Delta_Te2_W = 0; V_Dstar_Dstar_Sigma_Te2_W = 0; V_Dstar_Dstar_Pi_Te2_W = 0; V_Dstar_Dstar_Delta_Te2_W = 0; V_Dstar_Dstarstar_Sigma_Te2_W = 0; V_Dstar_Dstarstar_Pi_Te2_W = 0; V_Dstar_Dstarstar_Delta_Te2_W = 0; V_Dstarstar_S_Sigma_Te2_W = 0; V_Dstarstar_P_Sigma_Te2_W = 0; V_Dstarstar_P_Pi_Te2_W = 0; V_Dstarstar_Pstar_Sigma_Te2_W = 0; V_Dstarstar_Pstar_Pi_Te2_W = 0; V_Dstarstar_D_Sigma_Te2_W = 0; V_Dstarstar_D_Pi_Te2_W = 0; V_Dstarstar_D_Delta_Te2_W = 0; V_Dstarstar_Dstar_Sigma_Te2_W = 0; V_Dstarstar_Dstar_Pi_Te2_W = 0; V_Dstarstar_Dstar_Delta_Te2_W = 0; V_Dstarstar_Dstarstar_Sigma_Te2_W = 0; V_Dstarstar_Dstarstar_Pi_Te2_W = 0; V_Dstarstar_Dstarstar_Delta_Te2_W = 0; V_S_S_Sigma_W_Te3 = 9.797759253844574e-04; V_S_P_Sigma_W_Te3 = -2.237009253728670; V_S_Pstar_Sigma_W_Te3 = 1.123648930957954; V_S_D_Sigma_W_Te3 = 0; V_S_Dstar_Sigma_W_Te3 = 0; V_S_Dstarstar_Sigma_W_Te3 = 0; V_P_S_Sigma_W_Te3 = 2.797323233126762; V_P_P_Sigma_W_Te3 = -1.406014119082307; V_P_P_Pi_W_Te3 = 0; V_P_Pstar_Sigma_W_Te3 = -1.472679534607125; V_P_Pstar_Pi_W_Te3 = 0; V_P_D_Sigma_W_Te3 = 0; V_P_D_Pi_W_Te3 = 0; V_P_Dstar_Sigma_W_Te3 = 0; V_P_Dstar_Pi_W_Te3 = 0; V_P_Dstarstar_Sigma_W_Te3 = 0; V_P_Dstarstar_Pi_W_Te3 = 0; V_Pstar_S_Sigma_W_Te3 = -2.883106302415023; V_Pstar_P_Sigma_W_Te3 = 4.197428543527224; V_Pstar_P_Pi_W_Te3 = 0; V_Pstar_Pstar_Sigma_W_Te3 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te3 = 2.015964158428202; V_Pstar_D_Sigma_W_Te3 = 0; V_Pstar_D_Pi_W_Te3 = 0; V_Pstar_Dstar_Sigma_W_Te3 = 0; V_Pstar_Dstar_Pi_W_Te3 = 0; V_Pstar_Dstarstar_Sigma_W_Te3 = 0; V_Pstar_Dstarstar_Pi_W_Te3 = 0; V_D_S_Sigma_W_Te3 = -7.122600737123289; V_D_P_Sigma_W_Te3 = 0; V_D_P_Pi_W_Te3 = -0.266532704952125; V_D_Pstar_Sigma_W_Te3 = 0; V_D_Pstar_Pi_W_Te3 = 1.703871120350643; V_D_D_Sigma_W_Te3 = 0; V_D_D_Pi_W_Te3 = 0; V_D_D_Delta_W_Te3 = 0; V_D_Dstar_Sigma_W_Te3 = 0; V_D_Dstar_Pi_W_Te3 = 0; V_D_Dstar_Delta_W_Te3 = 0; V_D_Dstarstar_Sigma_W_Te3 = 0; V_D_Dstarstar_Pi_W_Te3 = 0; V_D_Dstarstar_Delta_W_Te3 = 0; V_Dstar_S_Sigma_W_Te3 = 0.004596947232126; V_Dstar_P_Sigma_W_Te3 = 1.828797230814752; V_Dstar_P_Pi_W_Te3 = 0; V_Dstar_Pstar_Sigma_W_Te3 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te3 = -0.866269888148240; V_Dstar_D_Sigma_W_Te3 = 0; V_Dstar_D_Pi_W_Te3 = 0; V_Dstar_D_Delta_W_Te3 = 0; V_Dstar_Dstar_Sigma_W_Te3 = 0; V_Dstar_Dstar_Pi_W_Te3 = 0; V_Dstar_Dstar_Delta_W_Te3 = 0; V_Dstar_Dstarstar_Sigma_W_Te3 = 0; V_Dstar_Dstarstar_Pi_W_Te3 = 0; V_Dstar_Dstarstar_Delta_W_Te3 = 0; V_Dstarstar_S_Sigma_W_Te3 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te3 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te3 = 0; V_Dstarstar_Pstar_Sigma_W_Te3 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te3 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te3 = 0; V_Dstarstar_D_Pi_W_Te3 = 0; V_Dstarstar_D_Delta_W_Te3 = 0; V_Dstarstar_Dstar_Sigma_W_Te3 = 0; V_Dstarstar_Dstar_Pi_W_Te3 = 0; V_Dstarstar_Dstar_Delta_W_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te3 = 0; V_Dstarstar_Dstarstar_Pi_W_Te3 = 0; V_Dstarstar_Dstarstar_Delta_W_Te3 = 0; V_S_S_Sigma_Te3_W = 9.797759253844574e-04; V_S_P_Sigma_Te3_W = -2.797323233126762; V_S_Pstar_Sigma_Te3_W = 2.883106302415023; V_S_D_Sigma_Te3_W = -7.122600737123289; V_S_Dstar_Sigma_Te3_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te3_W = 1.261669508787486; V_P_S_Sigma_Te3_W = -2.797323233126762; V_P_P_Sigma_Te3_W = -1.406014119082307; V_P_P_Pi_Te3_W = 0; V_P_Pstar_Sigma_Te3_W = 4.197428543527224; V_P_Pstar_Pi_Te3_W = 0; V_P_D_Sigma_Te3_W = 0; V_P_D_Pi_Te3_W = 0.266532704952125; V_P_Dstar_Sigma_Te3_W = -1.828797230814752; V_P_Dstar_Pi_Te3_W = 0; V_P_Dstarstar_Sigma_Te3_W = -2.207148402946715; V_P_Dstarstar_Pi_Te3_W = 0; V_Pstar_S_Sigma_Te3_W = -1.123648930957954; V_Pstar_P_Sigma_Te3_W = -1.472679534607125; V_Pstar_P_Pi_Te3_W = 0; V_Pstar_Pstar_Sigma_Te3_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te3_W = 2.015964158428202; V_Pstar_D_Sigma_Te3_W = 0; V_Pstar_D_Pi_Te3_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te3_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te3_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te3_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te3_W = -0.936159837795743; V_D_S_Sigma_Te3_W = -7.122600737123289; V_D_P_Sigma_Te3_W = 0; V_D_P_Pi_Te3_W = 0; V_D_Pstar_Sigma_Te3_W = 0; V_D_Pstar_Pi_Te3_W = 0; V_D_D_Sigma_Te3_W = 0; V_D_D_Pi_Te3_W = 0; V_D_D_Delta_Te3_W = 0; V_D_Dstar_Sigma_Te3_W = 0; V_D_Dstar_Pi_Te3_W = 0; V_D_Dstar_Delta_Te3_W = 0; V_D_Dstarstar_Sigma_Te3_W = 0; V_D_Dstarstar_Pi_Te3_W = 0; V_D_Dstarstar_Delta_Te3_W = 0; V_Dstar_S_Sigma_Te3_W = 0; V_Dstar_P_Sigma_Te3_W = 0; V_Dstar_P_Pi_Te3_W = 0; V_Dstar_Pstar_Sigma_Te3_W = 0; V_Dstar_Pstar_Pi_Te3_W = 0; V_Dstar_D_Sigma_Te3_W = 0; V_Dstar_D_Pi_Te3_W = 0; V_Dstar_D_Delta_Te3_W = 0; V_Dstar_Dstar_Sigma_Te3_W = 0; V_Dstar_Dstar_Pi_Te3_W = 0; V_Dstar_Dstar_Delta_Te3_W = 0; V_Dstar_Dstarstar_Sigma_Te3_W = 0; V_Dstar_Dstarstar_Pi_Te3_W = 0; V_Dstar_Dstarstar_Delta_Te3_W = 0; V_Dstarstar_S_Sigma_Te3_W = 0; V_Dstarstar_P_Sigma_Te3_W = 0; V_Dstarstar_P_Pi_Te3_W = 0; V_Dstarstar_Pstar_Sigma_Te3_W = 0; V_Dstarstar_Pstar_Pi_Te3_W = 0; V_Dstarstar_D_Sigma_Te3_W = 0; V_Dstarstar_D_Pi_Te3_W = 0; V_Dstarstar_D_Delta_Te3_W = 0; V_Dstarstar_Dstar_Sigma_Te3_W = 0; V_Dstarstar_Dstar_Pi_Te3_W = 0; V_Dstarstar_Dstar_Delta_Te3_W = 0; V_Dstarstar_Dstarstar_Sigma_Te3_W = 0; V_Dstarstar_Dstarstar_Pi_Te3_W = 0; V_Dstarstar_Dstarstar_Delta_Te3_W = 0; V_S_S_Sigma_W_Te4 = 9.797759253844574e-04; V_S_P_Sigma_W_Te4 = -2.237009253728670; V_S_Pstar_Sigma_W_Te4 = 1.123648930957954; V_S_D_Sigma_W_Te4 = 0; V_S_Dstar_Sigma_W_Te4 = 0; V_S_Dstarstar_Sigma_W_Te4 = 0; V_P_S_Sigma_W_Te4 = 2.797323233126762; V_P_P_Sigma_W_Te4 = -1.406014119082307; V_P_P_Pi_W_Te4 = 0; V_P_Pstar_Sigma_W_Te4 = -1.472679534607125; V_P_Pstar_Pi_W_Te4 = 0; V_P_D_Sigma_W_Te4 = 0; V_P_D_Pi_W_Te4 = 0; V_P_Dstar_Sigma_W_Te4 = 0; V_P_Dstar_Pi_W_Te4 = 0; V_P_Dstarstar_Sigma_W_Te4 = 0; V_P_Dstarstar_Pi_W_Te4 = 0; V_Pstar_S_Sigma_W_Te4 = -2.883106302415023; V_Pstar_P_Sigma_W_Te4 = 4.197428543527224; V_Pstar_P_Pi_W_Te4 = 0; V_Pstar_Pstar_Sigma_W_Te4 = -3.919003962413677; V_Pstar_Pstar_Pi_W_Te4 = 2.015964158428202; V_Pstar_D_Sigma_W_Te4 = 0; V_Pstar_D_Pi_W_Te4 = 0; V_Pstar_Dstar_Sigma_W_Te4 = 0; V_Pstar_Dstar_Pi_W_Te4 = 0; V_Pstar_Dstarstar_Sigma_W_Te4 = 0; V_Pstar_Dstarstar_Pi_W_Te4 = 0; V_D_S_Sigma_W_Te4 = -7.122600737123289; V_D_P_Sigma_W_Te4 = 0; V_D_P_Pi_W_Te4 = -0.266532704952125; V_D_Pstar_Sigma_W_Te4 = 0; V_D_Pstar_Pi_W_Te4 = 1.703871120350643; V_D_D_Sigma_W_Te4 = 0; V_D_D_Pi_W_Te4 = 0; V_D_D_Delta_W_Te4 = 0; V_D_Dstar_Sigma_W_Te4 = 0; V_D_Dstar_Pi_W_Te4 = 0; V_D_Dstar_Delta_W_Te4 = 0; V_D_Dstarstar_Sigma_W_Te4 = 0; V_D_Dstarstar_Pi_W_Te4 = 0; V_D_Dstarstar_Delta_W_Te4 = 0; V_Dstar_S_Sigma_W_Te4 = 0.004596947232126; V_Dstar_P_Sigma_W_Te4 = 1.828797230814752; V_Dstar_P_Pi_W_Te4 = 0; V_Dstar_Pstar_Sigma_W_Te4 = 2.293503267348746; V_Dstar_Pstar_Pi_W_Te4 = -0.866269888148240; V_Dstar_D_Sigma_W_Te4 = 0; V_Dstar_D_Pi_W_Te4 = 0; V_Dstar_D_Delta_W_Te4 = 0; V_Dstar_Dstar_Sigma_W_Te4 = 0; V_Dstar_Dstar_Pi_W_Te4 = 0; V_Dstar_Dstar_Delta_W_Te4 = 0; V_Dstar_Dstarstar_Sigma_W_Te4 = 0; V_Dstar_Dstarstar_Pi_W_Te4 = 0; V_Dstar_Dstarstar_Delta_W_Te4 = 0; V_Dstarstar_S_Sigma_W_Te4 = 1.261669508787486; V_Dstarstar_P_Sigma_W_Te4 = 2.207148402946715; V_Dstarstar_P_Pi_W_Te4 = 0; V_Dstarstar_Pstar_Sigma_W_Te4 = -2.217472044798441; V_Dstarstar_Pstar_Pi_W_Te4 = 0.936159837795743; V_Dstarstar_D_Sigma_W_Te4 = 0; V_Dstarstar_D_Pi_W_Te4 = 0; V_Dstarstar_D_Delta_W_Te4 = 0; V_Dstarstar_Dstar_Sigma_W_Te4 = 0; V_Dstarstar_Dstar_Pi_W_Te4 = 0; V_Dstarstar_Dstar_Delta_W_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_W_Te4 = 0; V_Dstarstar_Dstarstar_Pi_W_Te4 = 0; V_Dstarstar_Dstarstar_Delta_W_Te4 = 0; V_S_S_Sigma_Te4_W = 9.797759253844574e-04; V_S_P_Sigma_Te4_W = -2.797323233126762; V_S_Pstar_Sigma_Te4_W = 2.883106302415023; V_S_D_Sigma_Te4_W = -7.122600737123289; V_S_Dstar_Sigma_Te4_W = 0.004596947232126; V_S_Dstarstar_Sigma_Te4_W = 1.261669508787486; V_P_S_Sigma_Te4_W = -2.797323233126762; V_P_P_Sigma_Te4_W = -1.406014119082307; V_P_P_Pi_Te4_W = 0; V_P_Pstar_Sigma_Te4_W = 4.197428543527224; V_P_Pstar_Pi_Te4_W = 0; V_P_D_Sigma_Te4_W = 0; V_P_D_Pi_Te4_W = 0.266532704952125; V_P_Dstar_Sigma_Te4_W = -1.828797230814752; V_P_Dstar_Pi_Te4_W = 0; V_P_Dstarstar_Sigma_Te4_W = -2.207148402946715; V_P_Dstarstar_Pi_Te4_W = 0; V_Pstar_S_Sigma_Te4_W = -1.123648930957954; V_Pstar_P_Sigma_Te4_W = -1.472679534607125; V_Pstar_P_Pi_Te4_W = 0; V_Pstar_Pstar_Sigma_Te4_W = -3.919003962413677; V_Pstar_Pstar_Pi_Te4_W = 2.015964158428202; V_Pstar_D_Sigma_Te4_W = 0; V_Pstar_D_Pi_Te4_W = -1.703871120350643; V_Pstar_Dstar_Sigma_Te4_W = -2.293503267348746; V_Pstar_Dstar_Pi_Te4_W = 0.866269888148240; V_Pstar_Dstarstar_Sigma_Te4_W = 2.217472044798441; V_Pstar_Dstarstar_Pi_Te4_W = -0.936159837795743; V_D_S_Sigma_Te4_W = -7.122600737123289; V_D_P_Sigma_Te4_W = 0; V_D_P_Pi_Te4_W = 0; V_D_Pstar_Sigma_Te4_W = 0; V_D_Pstar_Pi_Te4_W = 0; V_D_D_Sigma_Te4_W = 0; V_D_D_Pi_Te4_W = 0; V_D_D_Delta_Te4_W = 0; V_D_Dstar_Sigma_Te4_W = 0; V_D_Dstar_Pi_Te4_W = 0; V_D_Dstar_Delta_Te4_W = 0; V_D_Dstarstar_Sigma_Te4_W = 0; V_D_Dstarstar_Pi_Te4_W = 0; V_D_Dstarstar_Delta_Te4_W = 0; V_Dstar_S_Sigma_Te4_W = 0; V_Dstar_P_Sigma_Te4_W = 0; V_Dstar_P_Pi_Te4_W = 0; V_Dstar_Pstar_Sigma_Te4_W = 0; V_Dstar_Pstar_Pi_Te4_W = 0; V_Dstar_D_Sigma_Te4_W = 0; V_Dstar_D_Pi_Te4_W = 0; V_Dstar_D_Delta_Te4_W = 0; V_Dstar_Dstar_Sigma_Te4_W = 0; V_Dstar_Dstar_Pi_Te4_W = 0; V_Dstar_Dstar_Delta_Te4_W = 0; V_Dstar_Dstarstar_Sigma_Te4_W = 0; V_Dstar_Dstarstar_Pi_Te4_W = 0; V_Dstar_Dstarstar_Delta_Te4_W = 0; V_Dstarstar_S_Sigma_Te4_W = 0; V_Dstarstar_P_Sigma_Te4_W = 0; V_Dstarstar_P_Pi_Te4_W = 0; V_Dstarstar_Pstar_Sigma_Te4_W = 0; V_Dstarstar_Pstar_Pi_Te4_W = 0; V_Dstarstar_D_Sigma_Te4_W = 0; V_Dstarstar_D_Pi_Te4_W = 0; V_Dstarstar_D_Delta_Te4_W = 0; V_Dstarstar_Dstar_Sigma_Te4_W = 0; V_Dstarstar_Dstar_Pi_Te4_W = 0; V_Dstarstar_Dstar_Delta_Te4_W = 0; V_Dstarstar_Dstarstar_Sigma_Te4_W = 0; V_Dstarstar_Dstarstar_Pi_Te4_W = 0; V_Dstarstar_Dstarstar_Delta_Te4_W = 0; V_S_S_Sigma_W_W = 0.055269072088237; V_S_P_Sigma_W_W = 0; V_S_Pstar_Sigma_W_W = -8.261769218070985e-04; V_S_D_Sigma_W_W = -7.419521972985822e-04; V_S_Dstar_Sigma_W_W = 0; V_S_Dstarstar_Sigma_W_W = 0.200175392901651; V_P_S_Sigma_W_W = 0; V_P_P_Sigma_W_W = 0; V_P_P_Pi_W_W = 1.272463942709159; V_P_Pstar_Sigma_W_W = 0; V_P_Pstar_Pi_W_W = 0; V_P_D_Sigma_W_W = 0; V_P_D_Pi_W_W = 0; V_P_Dstar_Sigma_W_W = 0; V_P_Dstar_Pi_W_W = -0.571332637863956; V_P_Dstarstar_Sigma_W_W = 0; V_P_Dstarstar_Pi_W_W = 0; V_Pstar_S_Sigma_W_W = 8.261769218070985e-04; V_Pstar_P_Sigma_W_W = 0; V_Pstar_P_Pi_W_W = 0; V_Pstar_Pstar_Sigma_W_W = -0.258241212697704; V_Pstar_Pstar_Pi_W_W = -5.656503190004508; V_Pstar_D_Sigma_W_W = -2.146674038359799; V_Pstar_D_Pi_W_W = 0; V_Pstar_Dstar_Sigma_W_W = 0; V_Pstar_Dstar_Pi_W_W = 0; V_Pstar_Dstarstar_Sigma_W_W = -0.770331768117964; V_Pstar_Dstarstar_Pi_W_W = 1.348919659558886; V_D_S_Sigma_W_W = -7.419521972985822e-04; V_D_P_Sigma_W_W = 0; V_D_P_Pi_W_W = 0; V_D_Pstar_Sigma_W_W = 2.146674038359799; V_D_Pstar_Pi_W_W = 0; V_D_D_Sigma_W_W = 0; V_D_D_Pi_W_W = 0; V_D_D_Delta_W_W = 0.404004052094785; V_D_Dstar_Sigma_W_W = 0; V_D_Dstar_Pi_W_W = 0; V_D_Dstar_Delta_W_W = 0; V_D_Dstarstar_Sigma_W_W = -0.796765864569346; V_D_Dstarstar_Pi_W_W = 0; V_D_Dstarstar_Delta_W_W = 0; V_Dstar_S_Sigma_W_W = 0; V_Dstar_P_Sigma_W_W = 0; V_Dstar_P_Pi_W_W = 0.571332637863956; V_Dstar_Pstar_Sigma_W_W = 0; V_Dstar_Pstar_Pi_W_W = 0; V_Dstar_D_Sigma_W_W = 0; V_Dstar_D_Pi_W_W = 0; V_Dstar_D_Delta_W_W = 0; V_Dstar_Dstar_Sigma_W_W = 0; V_Dstar_Dstar_Pi_W_W = -0.096142160813120; V_Dstar_Dstar_Delta_W_W = -0.123339944086452; V_Dstar_Dstarstar_Sigma_W_W = 0; V_Dstar_Dstarstar_Pi_W_W = 0; V_Dstar_Dstarstar_Delta_W_W = 0; V_Dstarstar_S_Sigma_W_W = 0.200175392901651; V_Dstarstar_P_Sigma_W_W = 0; V_Dstarstar_P_Pi_W_W = 0; V_Dstarstar_Pstar_Sigma_W_W = 0.770331768117964; V_Dstarstar_Pstar_Pi_W_W = -1.348919659558886; V_Dstarstar_D_Sigma_W_W = -0.796765864569346; V_Dstarstar_D_Pi_W_W = 0; V_Dstarstar_D_Delta_W_W = 0; V_Dstarstar_Dstar_Sigma_W_W = 0; V_Dstarstar_Dstar_Pi_W_W = 0; V_Dstarstar_Dstar_Delta_W_W = 0; V_Dstarstar_Dstarstar_Sigma_W_W = -0.458827911287238; V_Dstarstar_Dstarstar_Pi_W_W = 0.334716559961317; V_Dstarstar_Dstarstar_Delta_W_W = 0; V_S_S_Sigma_Te1_Te1 = -0.040667129741493; V_S_P_Sigma_Te1_Te1 = 0; V_S_Pstar_Sigma_Te1_Te1 = 0.126115873068305; V_S_D_Sigma_Te1_Te1 = 0; V_S_Dstar_Sigma_Te1_Te1 = 0; V_S_Dstarstar_Sigma_Te1_Te1 = 0; V_P_S_Sigma_Te1_Te1 = 0; V_P_P_Sigma_Te1_Te1 = -1.554496598880300; V_P_P_Pi_Te1_Te1 = -0.312218495109173; V_P_Pstar_Sigma_Te1_Te1 = 0; V_P_Pstar_Pi_Te1_Te1 = 0; V_P_D_Sigma_Te1_Te1 = 0; V_P_D_Pi_Te1_Te1 = 0; V_P_Dstar_Sigma_Te1_Te1 = 0; V_P_Dstar_Pi_Te1_Te1 = 0; V_P_Dstarstar_Sigma_Te1_Te1 = 0; V_P_Dstarstar_Pi_Te1_Te1 = 0; V_Pstar_S_Sigma_Te1_Te1 = -0.126115873068305; V_Pstar_P_Sigma_Te1_Te1 = 0; V_Pstar_P_Pi_Te1_Te1 = 0; V_Pstar_Pstar_Sigma_Te1_Te1 = 0.711688406532430; V_Pstar_Pstar_Pi_Te1_Te1 = -0.003379517490601; V_Pstar_D_Sigma_Te1_Te1 = 0; V_Pstar_D_Pi_Te1_Te1 = 0; V_Pstar_Dstar_Sigma_Te1_Te1 = 0; V_Pstar_Dstar_Pi_Te1_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Pstar_Dstarstar_Pi_Te1_Te1 = 0; V_D_S_Sigma_Te1_Te1 = 0; V_D_P_Sigma_Te1_Te1 = 0; V_D_P_Pi_Te1_Te1 = 0; V_D_Pstar_Sigma_Te1_Te1 = 0; V_D_Pstar_Pi_Te1_Te1 = 0; V_D_D_Sigma_Te1_Te1 = 0; V_D_D_Pi_Te1_Te1 = 0; V_D_D_Delta_Te1_Te1 = 0; V_D_Dstar_Sigma_Te1_Te1 = 0; V_D_Dstar_Pi_Te1_Te1 = 0; V_D_Dstar_Delta_Te1_Te1 = 0; V_D_Dstarstar_Sigma_Te1_Te1 = 0; V_D_Dstarstar_Pi_Te1_Te1 = 0; V_D_Dstarstar_Delta_Te1_Te1 = 0; V_Dstar_S_Sigma_Te1_Te1 = 0; V_Dstar_P_Sigma_Te1_Te1 = 0; V_Dstar_P_Pi_Te1_Te1 = 0; V_Dstar_Pstar_Sigma_Te1_Te1 = 0; V_Dstar_Pstar_Pi_Te1_Te1 = 0; V_Dstar_D_Sigma_Te1_Te1 = 0; V_Dstar_D_Pi_Te1_Te1 = 0; V_Dstar_D_Delta_Te1_Te1 = 0; V_Dstar_Dstar_Sigma_Te1_Te1 = 0; V_Dstar_Dstar_Pi_Te1_Te1 = 0; V_Dstar_Dstar_Delta_Te1_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Dstar_Dstarstar_Pi_Te1_Te1 = 0; V_Dstar_Dstarstar_Delta_Te1_Te1 = 0; V_Dstarstar_S_Sigma_Te1_Te1 = 0; V_Dstarstar_P_Sigma_Te1_Te1 = 0; V_Dstarstar_P_Pi_Te1_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Pstar_Pi_Te1_Te1 = 0; V_Dstarstar_D_Sigma_Te1_Te1 = 0; V_Dstarstar_D_Pi_Te1_Te1 = 0; V_Dstarstar_D_Delta_Te1_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Dstar_Pi_Te1_Te1 = 0; V_Dstarstar_Dstar_Delta_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te1 = 0; V_S_S_Sigma_Te2_Te2 = -0.040667129741493; V_S_P_Sigma_Te2_Te2 = 0; V_S_Pstar_Sigma_Te2_Te2 = 0.126115873068305; V_S_D_Sigma_Te2_Te2 = 0; V_S_Dstar_Sigma_Te2_Te2 = 0; V_S_Dstarstar_Sigma_Te2_Te2 = 0; V_P_S_Sigma_Te2_Te2 = 0; V_P_P_Sigma_Te2_Te2 = -1.554496598880300; V_P_P_Pi_Te2_Te2 = -0.312218495109173; V_P_Pstar_Sigma_Te2_Te2 = 0; V_P_Pstar_Pi_Te2_Te2 = 0; V_P_D_Sigma_Te2_Te2 = 0; V_P_D_Pi_Te2_Te2 = 0; V_P_Dstar_Sigma_Te2_Te2 = 0; V_P_Dstar_Pi_Te2_Te2 = 0; V_P_Dstarstar_Sigma_Te2_Te2 = 0; V_P_Dstarstar_Pi_Te2_Te2 = 0; V_Pstar_S_Sigma_Te2_Te2 = -0.126115873068305; V_Pstar_P_Sigma_Te2_Te2 = 0; V_Pstar_P_Pi_Te2_Te2 = 0; V_Pstar_Pstar_Sigma_Te2_Te2 = 0.711688406532430; V_Pstar_Pstar_Pi_Te2_Te2 = -0.003379517490601; V_Pstar_D_Sigma_Te2_Te2 = 0; V_Pstar_D_Pi_Te2_Te2 = 0; V_Pstar_Dstar_Sigma_Te2_Te2 = 0; V_Pstar_Dstar_Pi_Te2_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Pstar_Dstarstar_Pi_Te2_Te2 = 0; V_D_S_Sigma_Te2_Te2 = 0; V_D_P_Sigma_Te2_Te2 = 0; V_D_P_Pi_Te2_Te2 = 0; V_D_Pstar_Sigma_Te2_Te2 = 0; V_D_Pstar_Pi_Te2_Te2 = 0; V_D_D_Sigma_Te2_Te2 = 0; V_D_D_Pi_Te2_Te2 = 0; V_D_D_Delta_Te2_Te2 = 0; V_D_Dstar_Sigma_Te2_Te2 = 0; V_D_Dstar_Pi_Te2_Te2 = 0; V_D_Dstar_Delta_Te2_Te2 = 0; V_D_Dstarstar_Sigma_Te2_Te2 = 0; V_D_Dstarstar_Pi_Te2_Te2 = 0; V_D_Dstarstar_Delta_Te2_Te2 = 0; V_Dstar_S_Sigma_Te2_Te2 = 0; V_Dstar_P_Sigma_Te2_Te2 = 0; V_Dstar_P_Pi_Te2_Te2 = 0; V_Dstar_Pstar_Sigma_Te2_Te2 = 0; V_Dstar_Pstar_Pi_Te2_Te2 = 0; V_Dstar_D_Sigma_Te2_Te2 = 0; V_Dstar_D_Pi_Te2_Te2 = 0; V_Dstar_D_Delta_Te2_Te2 = 0; V_Dstar_Dstar_Sigma_Te2_Te2 = 0; V_Dstar_Dstar_Pi_Te2_Te2 = 0; V_Dstar_Dstar_Delta_Te2_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Dstar_Dstarstar_Pi_Te2_Te2 = 0; V_Dstar_Dstarstar_Delta_Te2_Te2 = 0; V_Dstarstar_S_Sigma_Te2_Te2 = 0; V_Dstarstar_P_Sigma_Te2_Te2 = 0; V_Dstarstar_P_Pi_Te2_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Pstar_Pi_Te2_Te2 = 0; V_Dstarstar_D_Sigma_Te2_Te2 = 0; V_Dstarstar_D_Pi_Te2_Te2 = 0; V_Dstarstar_D_Delta_Te2_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Dstar_Pi_Te2_Te2 = 0; V_Dstarstar_Dstar_Delta_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te2 = 0; V_S_S_Sigma_Te3_Te3 = -0.040667129741493; V_S_P_Sigma_Te3_Te3 = 0; V_S_Pstar_Sigma_Te3_Te3 = 0.126115873068305; V_S_D_Sigma_Te3_Te3 = 0; V_S_Dstar_Sigma_Te3_Te3 = 0; V_S_Dstarstar_Sigma_Te3_Te3 = 0; V_P_S_Sigma_Te3_Te3 = 0; V_P_P_Sigma_Te3_Te3 = -1.554496598880300; V_P_P_Pi_Te3_Te3 = -0.312218495109173; V_P_Pstar_Sigma_Te3_Te3 = 0; V_P_Pstar_Pi_Te3_Te3 = 0; V_P_D_Sigma_Te3_Te3 = 0; V_P_D_Pi_Te3_Te3 = 0; V_P_Dstar_Sigma_Te3_Te3 = 0; V_P_Dstar_Pi_Te3_Te3 = 0; V_P_Dstarstar_Sigma_Te3_Te3 = 0; V_P_Dstarstar_Pi_Te3_Te3 = 0; V_Pstar_S_Sigma_Te3_Te3 = -0.126115873068305; V_Pstar_P_Sigma_Te3_Te3 = 0; V_Pstar_P_Pi_Te3_Te3 = 0; V_Pstar_Pstar_Sigma_Te3_Te3 = 0.711688406532430; V_Pstar_Pstar_Pi_Te3_Te3 = -0.003379517490601; V_Pstar_D_Sigma_Te3_Te3 = 0; V_Pstar_D_Pi_Te3_Te3 = 0; V_Pstar_Dstar_Sigma_Te3_Te3 = 0; V_Pstar_Dstar_Pi_Te3_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Pstar_Dstarstar_Pi_Te3_Te3 = 0; V_D_S_Sigma_Te3_Te3 = 0; V_D_P_Sigma_Te3_Te3 = 0; V_D_P_Pi_Te3_Te3 = 0; V_D_Pstar_Sigma_Te3_Te3 = 0; V_D_Pstar_Pi_Te3_Te3 = 0; V_D_D_Sigma_Te3_Te3 = 0; V_D_D_Pi_Te3_Te3 = 0; V_D_D_Delta_Te3_Te3 = 0; V_D_Dstar_Sigma_Te3_Te3 = 0; V_D_Dstar_Pi_Te3_Te3 = 0; V_D_Dstar_Delta_Te3_Te3 = 0; V_D_Dstarstar_Sigma_Te3_Te3 = 0; V_D_Dstarstar_Pi_Te3_Te3 = 0; V_D_Dstarstar_Delta_Te3_Te3 = 0; V_Dstar_S_Sigma_Te3_Te3 = 0; V_Dstar_P_Sigma_Te3_Te3 = 0; V_Dstar_P_Pi_Te3_Te3 = 0; V_Dstar_Pstar_Sigma_Te3_Te3 = 0; V_Dstar_Pstar_Pi_Te3_Te3 = 0; V_Dstar_D_Sigma_Te3_Te3 = 0; V_Dstar_D_Pi_Te3_Te3 = 0; V_Dstar_D_Delta_Te3_Te3 = 0; V_Dstar_Dstar_Sigma_Te3_Te3 = 0; V_Dstar_Dstar_Pi_Te3_Te3 = 0; V_Dstar_Dstar_Delta_Te3_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Dstar_Dstarstar_Pi_Te3_Te3 = 0; V_Dstar_Dstarstar_Delta_Te3_Te3 = 0; V_Dstarstar_S_Sigma_Te3_Te3 = 0; V_Dstarstar_P_Sigma_Te3_Te3 = 0; V_Dstarstar_P_Pi_Te3_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Pstar_Pi_Te3_Te3 = 0; V_Dstarstar_D_Sigma_Te3_Te3 = 0; V_Dstarstar_D_Pi_Te3_Te3 = 0; V_Dstarstar_D_Delta_Te3_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Dstar_Pi_Te3_Te3 = 0; V_Dstarstar_Dstar_Delta_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te3 = 0; V_S_S_Sigma_Te4_Te4 = -0.040667129741493; V_S_P_Sigma_Te4_Te4 = 0; V_S_Pstar_Sigma_Te4_Te4 = 0.126115873068305; V_S_D_Sigma_Te4_Te4 = 0; V_S_Dstar_Sigma_Te4_Te4 = 0; V_S_Dstarstar_Sigma_Te4_Te4 = 0; V_P_S_Sigma_Te4_Te4 = 0; V_P_P_Sigma_Te4_Te4 = -1.554496598880300; V_P_P_Pi_Te4_Te4 = -0.312218495109173; V_P_Pstar_Sigma_Te4_Te4 = 0; V_P_Pstar_Pi_Te4_Te4 = 0; V_P_D_Sigma_Te4_Te4 = 0; V_P_D_Pi_Te4_Te4 = 0; V_P_Dstar_Sigma_Te4_Te4 = 0; V_P_Dstar_Pi_Te4_Te4 = 0; V_P_Dstarstar_Sigma_Te4_Te4 = 0; V_P_Dstarstar_Pi_Te4_Te4 = 0; V_Pstar_S_Sigma_Te4_Te4 = -0.126115873068305; V_Pstar_P_Sigma_Te4_Te4 = 0; V_Pstar_P_Pi_Te4_Te4 = 0; V_Pstar_Pstar_Sigma_Te4_Te4 = 0.711688406532430; V_Pstar_Pstar_Pi_Te4_Te4 = -0.003379517490601; V_Pstar_D_Sigma_Te4_Te4 = 0; V_Pstar_D_Pi_Te4_Te4 = 0; V_Pstar_Dstar_Sigma_Te4_Te4 = 0; V_Pstar_Dstar_Pi_Te4_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Pstar_Dstarstar_Pi_Te4_Te4 = 0; V_D_S_Sigma_Te4_Te4 = 0; V_D_P_Sigma_Te4_Te4 = 0; V_D_P_Pi_Te4_Te4 = 0; V_D_Pstar_Sigma_Te4_Te4 = 0; V_D_Pstar_Pi_Te4_Te4 = 0; V_D_D_Sigma_Te4_Te4 = 0; V_D_D_Pi_Te4_Te4 = 0; V_D_D_Delta_Te4_Te4 = 0; V_D_Dstar_Sigma_Te4_Te4 = 0; V_D_Dstar_Pi_Te4_Te4 = 0; V_D_Dstar_Delta_Te4_Te4 = 0; V_D_Dstarstar_Sigma_Te4_Te4 = 0; V_D_Dstarstar_Pi_Te4_Te4 = 0; V_D_Dstarstar_Delta_Te4_Te4 = 0; V_Dstar_S_Sigma_Te4_Te4 = 0; V_Dstar_P_Sigma_Te4_Te4 = 0; V_Dstar_P_Pi_Te4_Te4 = 0; V_Dstar_Pstar_Sigma_Te4_Te4 = 0; V_Dstar_Pstar_Pi_Te4_Te4 = 0; V_Dstar_D_Sigma_Te4_Te4 = 0; V_Dstar_D_Pi_Te4_Te4 = 0; V_Dstar_D_Delta_Te4_Te4 = 0; V_Dstar_Dstar_Sigma_Te4_Te4 = 0; V_Dstar_Dstar_Pi_Te4_Te4 = 0; V_Dstar_Dstar_Delta_Te4_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Dstar_Dstarstar_Pi_Te4_Te4 = 0; V_Dstar_Dstarstar_Delta_Te4_Te4 = 0; V_Dstarstar_S_Sigma_Te4_Te4 = 0; V_Dstarstar_P_Sigma_Te4_Te4 = 0; V_Dstarstar_P_Pi_Te4_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Pstar_Pi_Te4_Te4 = 0; V_Dstarstar_D_Sigma_Te4_Te4 = 0; V_Dstarstar_D_Pi_Te4_Te4 = 0; V_Dstarstar_D_Delta_Te4_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Dstar_Pi_Te4_Te4 = 0; V_Dstarstar_Dstar_Delta_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te4 = 0; V_S_S_Sigma_Te1_Te2 = 0.001469169664811; V_S_P_Sigma_Te1_Te2 = 0; V_S_Pstar_Sigma_Te1_Te2 = 0; V_S_D_Sigma_Te1_Te2 = 0; V_S_Dstar_Sigma_Te1_Te2 = 0; V_S_Dstarstar_Sigma_Te1_Te2 = 0; V_P_S_Sigma_Te1_Te2 = 0; V_P_P_Sigma_Te1_Te2 = 4.584499525756115e-04; V_P_P_Pi_Te1_Te2 = 0; V_P_Pstar_Sigma_Te1_Te2 = 0; V_P_Pstar_Pi_Te1_Te2 = 0; V_P_D_Sigma_Te1_Te2 = 0; V_P_D_Pi_Te1_Te2 = 0; V_P_Dstar_Sigma_Te1_Te2 = 0; V_P_Dstar_Pi_Te1_Te2 = 0; V_P_Dstarstar_Sigma_Te1_Te2 = 0; V_P_Dstarstar_Pi_Te1_Te2 = 0; V_Pstar_S_Sigma_Te1_Te2 = 0; V_Pstar_P_Sigma_Te1_Te2 = 0; V_Pstar_P_Pi_Te1_Te2 = 0; V_Pstar_Pstar_Sigma_Te1_Te2 = 0; V_Pstar_Pstar_Pi_Te1_Te2 = 0.009338302014469; V_Pstar_D_Sigma_Te1_Te2 = 0; V_Pstar_D_Pi_Te1_Te2 = 0; V_Pstar_Dstar_Sigma_Te1_Te2 = 0; V_Pstar_Dstar_Pi_Te1_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Pstar_Dstarstar_Pi_Te1_Te2 = 0; V_D_S_Sigma_Te1_Te2 = 0; V_D_P_Sigma_Te1_Te2 = 0; V_D_P_Pi_Te1_Te2 = 0; V_D_Pstar_Sigma_Te1_Te2 = 0; V_D_Pstar_Pi_Te1_Te2 = 0; V_D_D_Sigma_Te1_Te2 = 0; V_D_D_Pi_Te1_Te2 = 0; V_D_D_Delta_Te1_Te2 = 0; V_D_Dstar_Sigma_Te1_Te2 = 0; V_D_Dstar_Pi_Te1_Te2 = 0; V_D_Dstar_Delta_Te1_Te2 = 0; V_D_Dstarstar_Sigma_Te1_Te2 = 0; V_D_Dstarstar_Pi_Te1_Te2 = 0; V_D_Dstarstar_Delta_Te1_Te2 = 0; V_Dstar_S_Sigma_Te1_Te2 = 0; V_Dstar_P_Sigma_Te1_Te2 = 0; V_Dstar_P_Pi_Te1_Te2 = 0; V_Dstar_Pstar_Sigma_Te1_Te2 = 0; V_Dstar_Pstar_Pi_Te1_Te2 = 0; V_Dstar_D_Sigma_Te1_Te2 = 0; V_Dstar_D_Pi_Te1_Te2 = 0; V_Dstar_D_Delta_Te1_Te2 = 0; V_Dstar_Dstar_Sigma_Te1_Te2 = 0; V_Dstar_Dstar_Pi_Te1_Te2 = 0; V_Dstar_Dstar_Delta_Te1_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Dstar_Dstarstar_Pi_Te1_Te2 = 0; V_Dstar_Dstarstar_Delta_Te1_Te2 = 0; V_Dstarstar_S_Sigma_Te1_Te2 = 0; V_Dstarstar_P_Sigma_Te1_Te2 = 0; V_Dstarstar_P_Pi_Te1_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Pstar_Pi_Te1_Te2 = 0; V_Dstarstar_D_Sigma_Te1_Te2 = 0; V_Dstarstar_D_Pi_Te1_Te2 = 0; V_Dstarstar_D_Delta_Te1_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Dstar_Pi_Te1_Te2 = 0; V_Dstarstar_Dstar_Delta_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te2 = 0; V_S_S_Sigma_Te2_Te1 = 0.001469169664811; V_S_P_Sigma_Te2_Te1 = 0; V_S_Pstar_Sigma_Te2_Te1 = 0; V_S_D_Sigma_Te2_Te1 = 0; V_S_Dstar_Sigma_Te2_Te1 = 0; V_S_Dstarstar_Sigma_Te2_Te1 = 0; V_P_S_Sigma_Te2_Te1 = 0; V_P_P_Sigma_Te2_Te1 = 4.584499525756115e-04; V_P_P_Pi_Te2_Te1 = 0; V_P_Pstar_Sigma_Te2_Te1 = 0; V_P_Pstar_Pi_Te2_Te1 = 0; V_P_D_Sigma_Te2_Te1 = 0; V_P_D_Pi_Te2_Te1 = 0; V_P_Dstar_Sigma_Te2_Te1 = 0; V_P_Dstar_Pi_Te2_Te1 = 0; V_P_Dstarstar_Sigma_Te2_Te1 = 0; V_P_Dstarstar_Pi_Te2_Te1 = 0; V_Pstar_S_Sigma_Te2_Te1 = 0; V_Pstar_P_Sigma_Te2_Te1 = 0; V_Pstar_P_Pi_Te2_Te1 = 0; V_Pstar_Pstar_Sigma_Te2_Te1 = 0; V_Pstar_Pstar_Pi_Te2_Te1 = 0.009338302014469; V_Pstar_D_Sigma_Te2_Te1 = 0; V_Pstar_D_Pi_Te2_Te1 = 0; V_Pstar_Dstar_Sigma_Te2_Te1 = 0; V_Pstar_Dstar_Pi_Te2_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Pstar_Dstarstar_Pi_Te2_Te1 = 0; V_D_S_Sigma_Te2_Te1 = 0; V_D_P_Sigma_Te2_Te1 = 0; V_D_P_Pi_Te2_Te1 = 0; V_D_Pstar_Sigma_Te2_Te1 = 0; V_D_Pstar_Pi_Te2_Te1 = 0; V_D_D_Sigma_Te2_Te1 = 0; V_D_D_Pi_Te2_Te1 = 0; V_D_D_Delta_Te2_Te1 = 0; V_D_Dstar_Sigma_Te2_Te1 = 0; V_D_Dstar_Pi_Te2_Te1 = 0; V_D_Dstar_Delta_Te2_Te1 = 0; V_D_Dstarstar_Sigma_Te2_Te1 = 0; V_D_Dstarstar_Pi_Te2_Te1 = 0; V_D_Dstarstar_Delta_Te2_Te1 = 0; V_Dstar_S_Sigma_Te2_Te1 = 0; V_Dstar_P_Sigma_Te2_Te1 = 0; V_Dstar_P_Pi_Te2_Te1 = 0; V_Dstar_Pstar_Sigma_Te2_Te1 = 0; V_Dstar_Pstar_Pi_Te2_Te1 = 0; V_Dstar_D_Sigma_Te2_Te1 = 0; V_Dstar_D_Pi_Te2_Te1 = 0; V_Dstar_D_Delta_Te2_Te1 = 0; V_Dstar_Dstar_Sigma_Te2_Te1 = 0; V_Dstar_Dstar_Pi_Te2_Te1 = 0; V_Dstar_Dstar_Delta_Te2_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Dstar_Dstarstar_Pi_Te2_Te1 = 0; V_Dstar_Dstarstar_Delta_Te2_Te1 = 0; V_Dstarstar_S_Sigma_Te2_Te1 = 0; V_Dstarstar_P_Sigma_Te2_Te1 = 0; V_Dstarstar_P_Pi_Te2_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Pstar_Pi_Te2_Te1 = 0; V_Dstarstar_D_Sigma_Te2_Te1 = 0; V_Dstarstar_D_Pi_Te2_Te1 = 0; V_Dstarstar_D_Delta_Te2_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Dstar_Pi_Te2_Te1 = 0; V_Dstarstar_Dstar_Delta_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te1 = 0; V_S_S_Sigma_Te3_Te4 = 0.001469169664811; V_S_P_Sigma_Te3_Te4 = 0; V_S_Pstar_Sigma_Te3_Te4 = 0; V_S_D_Sigma_Te3_Te4 = 0; V_S_Dstar_Sigma_Te3_Te4 = 0; V_S_Dstarstar_Sigma_Te3_Te4 = 0; V_P_S_Sigma_Te3_Te4 = 0; V_P_P_Sigma_Te3_Te4 = 4.584499525756115e-04; V_P_P_Pi_Te3_Te4 = 0; V_P_Pstar_Sigma_Te3_Te4 = 0; V_P_Pstar_Pi_Te3_Te4 = 0; V_P_D_Sigma_Te3_Te4 = 0; V_P_D_Pi_Te3_Te4 = 0; V_P_Dstar_Sigma_Te3_Te4 = 0; V_P_Dstar_Pi_Te3_Te4 = 0; V_P_Dstarstar_Sigma_Te3_Te4 = 0; V_P_Dstarstar_Pi_Te3_Te4 = 0; V_Pstar_S_Sigma_Te3_Te4 = 0; V_Pstar_P_Sigma_Te3_Te4 = 0; V_Pstar_P_Pi_Te3_Te4 = 0; V_Pstar_Pstar_Sigma_Te3_Te4 = 0; V_Pstar_Pstar_Pi_Te3_Te4 = 0.009338302014469; V_Pstar_D_Sigma_Te3_Te4 = 0; V_Pstar_D_Pi_Te3_Te4 = 0; V_Pstar_Dstar_Sigma_Te3_Te4 = 0; V_Pstar_Dstar_Pi_Te3_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Pstar_Dstarstar_Pi_Te3_Te4 = 0; V_D_S_Sigma_Te3_Te4 = 0; V_D_P_Sigma_Te3_Te4 = 0; V_D_P_Pi_Te3_Te4 = 0; V_D_Pstar_Sigma_Te3_Te4 = 0; V_D_Pstar_Pi_Te3_Te4 = 0; V_D_D_Sigma_Te3_Te4 = 0; V_D_D_Pi_Te3_Te4 = 0; V_D_D_Delta_Te3_Te4 = 0; V_D_Dstar_Sigma_Te3_Te4 = 0; V_D_Dstar_Pi_Te3_Te4 = 0; V_D_Dstar_Delta_Te3_Te4 = 0; V_D_Dstarstar_Sigma_Te3_Te4 = 0; V_D_Dstarstar_Pi_Te3_Te4 = 0; V_D_Dstarstar_Delta_Te3_Te4 = 0; V_Dstar_S_Sigma_Te3_Te4 = 0; V_Dstar_P_Sigma_Te3_Te4 = 0; V_Dstar_P_Pi_Te3_Te4 = 0; V_Dstar_Pstar_Sigma_Te3_Te4 = 0; V_Dstar_Pstar_Pi_Te3_Te4 = 0; V_Dstar_D_Sigma_Te3_Te4 = 0; V_Dstar_D_Pi_Te3_Te4 = 0; V_Dstar_D_Delta_Te3_Te4 = 0; V_Dstar_Dstar_Sigma_Te3_Te4 = 0; V_Dstar_Dstar_Pi_Te3_Te4 = 0; V_Dstar_Dstar_Delta_Te3_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Dstar_Dstarstar_Pi_Te3_Te4 = 0; V_Dstar_Dstarstar_Delta_Te3_Te4 = 0; V_Dstarstar_S_Sigma_Te3_Te4 = 0; V_Dstarstar_P_Sigma_Te3_Te4 = 0; V_Dstarstar_P_Pi_Te3_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Pstar_Pi_Te3_Te4 = 0; V_Dstarstar_D_Sigma_Te3_Te4 = 0; V_Dstarstar_D_Pi_Te3_Te4 = 0; V_Dstarstar_D_Delta_Te3_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Dstar_Pi_Te3_Te4 = 0; V_Dstarstar_Dstar_Delta_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te4 = 0; V_S_S_Sigma_Te4_Te3 = 0.001469169664811; V_S_P_Sigma_Te4_Te3 = 0; V_S_Pstar_Sigma_Te4_Te3 = 0; V_S_D_Sigma_Te4_Te3 = 0; V_S_Dstar_Sigma_Te4_Te3 = 0; V_S_Dstarstar_Sigma_Te4_Te3 = 0; V_P_S_Sigma_Te4_Te3 = 0; V_P_P_Sigma_Te4_Te3 = 4.584499525756115e-04; V_P_P_Pi_Te4_Te3 = 0; V_P_Pstar_Sigma_Te4_Te3 = 0; V_P_Pstar_Pi_Te4_Te3 = 0; V_P_D_Sigma_Te4_Te3 = 0; V_P_D_Pi_Te4_Te3 = 0; V_P_Dstar_Sigma_Te4_Te3 = 0; V_P_Dstar_Pi_Te4_Te3 = 0; V_P_Dstarstar_Sigma_Te4_Te3 = 0; V_P_Dstarstar_Pi_Te4_Te3 = 0; V_Pstar_S_Sigma_Te4_Te3 = 0; V_Pstar_P_Sigma_Te4_Te3 = 0; V_Pstar_P_Pi_Te4_Te3 = 0; V_Pstar_Pstar_Sigma_Te4_Te3 = 0; V_Pstar_Pstar_Pi_Te4_Te3 = 0.009338302014469; V_Pstar_D_Sigma_Te4_Te3 = 0; V_Pstar_D_Pi_Te4_Te3 = 0; V_Pstar_Dstar_Sigma_Te4_Te3 = 0; V_Pstar_Dstar_Pi_Te4_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Pstar_Dstarstar_Pi_Te4_Te3 = 0; V_D_S_Sigma_Te4_Te3 = 0; V_D_P_Sigma_Te4_Te3 = 0; V_D_P_Pi_Te4_Te3 = 0; V_D_Pstar_Sigma_Te4_Te3 = 0; V_D_Pstar_Pi_Te4_Te3 = 0; V_D_D_Sigma_Te4_Te3 = 0; V_D_D_Pi_Te4_Te3 = 0; V_D_D_Delta_Te4_Te3 = 0; V_D_Dstar_Sigma_Te4_Te3 = 0; V_D_Dstar_Pi_Te4_Te3 = 0; V_D_Dstar_Delta_Te4_Te3 = 0; V_D_Dstarstar_Sigma_Te4_Te3 = 0; V_D_Dstarstar_Pi_Te4_Te3 = 0; V_D_Dstarstar_Delta_Te4_Te3 = 0; V_Dstar_S_Sigma_Te4_Te3 = 0; V_Dstar_P_Sigma_Te4_Te3 = 0; V_Dstar_P_Pi_Te4_Te3 = 0; V_Dstar_Pstar_Sigma_Te4_Te3 = 0; V_Dstar_Pstar_Pi_Te4_Te3 = 0; V_Dstar_D_Sigma_Te4_Te3 = 0; V_Dstar_D_Pi_Te4_Te3 = 0; V_Dstar_D_Delta_Te4_Te3 = 0; V_Dstar_Dstar_Sigma_Te4_Te3 = 0; V_Dstar_Dstar_Pi_Te4_Te3 = 0; V_Dstar_Dstar_Delta_Te4_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Dstar_Dstarstar_Pi_Te4_Te3 = 0; V_Dstar_Dstarstar_Delta_Te4_Te3 = 0; V_Dstarstar_S_Sigma_Te4_Te3 = 0; V_Dstarstar_P_Sigma_Te4_Te3 = 0; V_Dstarstar_P_Pi_Te4_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Pstar_Pi_Te4_Te3 = 0; V_Dstarstar_D_Sigma_Te4_Te3 = 0; V_Dstarstar_D_Pi_Te4_Te3 = 0; V_Dstarstar_D_Delta_Te4_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Dstar_Pi_Te4_Te3 = 0; V_Dstarstar_Dstar_Delta_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te3 = 0; V_S_S_Sigma_Te2_Te3 = -0.814187195636765; V_S_P_Sigma_Te2_Te3 = 0.007352018291177; V_S_Pstar_Sigma_Te2_Te3 = 0.008032433955129; V_S_D_Sigma_Te2_Te3 = 0; V_S_Dstar_Sigma_Te2_Te3 = 0; V_S_Dstarstar_Sigma_Te2_Te3 = 0; V_P_S_Sigma_Te2_Te3 = -0.007352018291177; V_P_P_Sigma_Te2_Te3 = 0.351956986136521; V_P_P_Pi_Te2_Te3 = 0; V_P_Pstar_Sigma_Te2_Te3 = -2.433248788276684e-04; V_P_Pstar_Pi_Te2_Te3 = 0; V_P_D_Sigma_Te2_Te3 = 0; V_P_D_Pi_Te2_Te3 = 0; V_P_Dstar_Sigma_Te2_Te3 = 0; V_P_Dstar_Pi_Te2_Te3 = 0; V_P_Dstarstar_Sigma_Te2_Te3 = 0; V_P_Dstarstar_Pi_Te2_Te3 = 0; V_Pstar_S_Sigma_Te2_Te3 = -0.008032433955129; V_Pstar_P_Sigma_Te2_Te3 = -2.433248788276684e-04; V_Pstar_P_Pi_Te2_Te3 = 0; V_Pstar_Pstar_Sigma_Te2_Te3 = 0.067748933193816; V_Pstar_Pstar_Pi_Te2_Te3 = -0.437349169148988; V_Pstar_D_Sigma_Te2_Te3 = 0; V_Pstar_D_Pi_Te2_Te3 = 0; V_Pstar_Dstar_Sigma_Te2_Te3 = 0; V_Pstar_Dstar_Pi_Te2_Te3 = 0; V_Pstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Pstar_Dstarstar_Pi_Te2_Te3 = 0; V_D_S_Sigma_Te2_Te3 = 0; V_D_P_Sigma_Te2_Te3 = 0; V_D_P_Pi_Te2_Te3 = 0; V_D_Pstar_Sigma_Te2_Te3 = 0; V_D_Pstar_Pi_Te2_Te3 = 0; V_D_D_Sigma_Te2_Te3 = 0; V_D_D_Pi_Te2_Te3 = 0; V_D_D_Delta_Te2_Te3 = 0; V_D_Dstar_Sigma_Te2_Te3 = 0; V_D_Dstar_Pi_Te2_Te3 = 0; V_D_Dstar_Delta_Te2_Te3 = 0; V_D_Dstarstar_Sigma_Te2_Te3 = 0; V_D_Dstarstar_Pi_Te2_Te3 = 0; V_D_Dstarstar_Delta_Te2_Te3 = 0; V_Dstar_S_Sigma_Te2_Te3 = 0; V_Dstar_P_Sigma_Te2_Te3 = 0; V_Dstar_P_Pi_Te2_Te3 = 0; V_Dstar_Pstar_Sigma_Te2_Te3 = 0; V_Dstar_Pstar_Pi_Te2_Te3 = 0; V_Dstar_D_Sigma_Te2_Te3 = 0; V_Dstar_D_Pi_Te2_Te3 = 0; V_Dstar_D_Delta_Te2_Te3 = 0; V_Dstar_Dstar_Sigma_Te2_Te3 = 0; V_Dstar_Dstar_Pi_Te2_Te3 = 0; V_Dstar_Dstar_Delta_Te2_Te3 = 0; V_Dstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Dstar_Dstarstar_Pi_Te2_Te3 = 0; V_Dstar_Dstarstar_Delta_Te2_Te3 = 0; V_Dstarstar_S_Sigma_Te2_Te3 = 0; V_Dstarstar_P_Sigma_Te2_Te3 = 0; V_Dstarstar_P_Pi_Te2_Te3 = 0; V_Dstarstar_Pstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Pstar_Pi_Te2_Te3 = 0; V_Dstarstar_D_Sigma_Te2_Te3 = 0; V_Dstarstar_D_Pi_Te2_Te3 = 0; V_Dstarstar_D_Delta_Te2_Te3 = 0; V_Dstarstar_Dstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Dstar_Pi_Te2_Te3 = 0; V_Dstarstar_Dstar_Delta_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Sigma_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Pi_Te2_Te3 = 0; V_Dstarstar_Dstarstar_Delta_Te2_Te3 = 0; V_S_S_Sigma_Te3_Te2 = -0.814187195636765; V_S_P_Sigma_Te3_Te2 = 0.007352018291177; V_S_Pstar_Sigma_Te3_Te2 = 0.008032433955129; V_S_D_Sigma_Te3_Te2 = 0; V_S_Dstar_Sigma_Te3_Te2 = 0; V_S_Dstarstar_Sigma_Te3_Te2 = 0; V_P_S_Sigma_Te3_Te2 = 0.007352018291177; V_P_P_Sigma_Te3_Te2 = 0.351956986136521; V_P_P_Pi_Te3_Te2 = 0; V_P_Pstar_Sigma_Te3_Te2 = -2.433248788276684e-04; V_P_Pstar_Pi_Te3_Te2 = 0; V_P_D_Sigma_Te3_Te2 = 0; V_P_D_Pi_Te3_Te2 = 0; V_P_Dstar_Sigma_Te3_Te2 = 0; V_P_Dstar_Pi_Te3_Te2 = 0; V_P_Dstarstar_Sigma_Te3_Te2 = 0; V_P_Dstarstar_Pi_Te3_Te2 = 0; V_Pstar_S_Sigma_Te3_Te2 = -0.008032433955129; V_Pstar_P_Sigma_Te3_Te2 = -2.433248788276684e-04; V_Pstar_P_Pi_Te3_Te2 = 0; V_Pstar_Pstar_Sigma_Te3_Te2 = 0.067748933193816; V_Pstar_Pstar_Pi_Te3_Te2 = -0.437349169148988; V_Pstar_D_Sigma_Te3_Te2 = 0; V_Pstar_D_Pi_Te3_Te2 = 0; V_Pstar_Dstar_Sigma_Te3_Te2 = 0; V_Pstar_Dstar_Pi_Te3_Te2 = 0; V_Pstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Pstar_Dstarstar_Pi_Te3_Te2 = 0; V_D_S_Sigma_Te3_Te2 = 0; V_D_P_Sigma_Te3_Te2 = 0; V_D_P_Pi_Te3_Te2 = 0; V_D_Pstar_Sigma_Te3_Te2 = 0; V_D_Pstar_Pi_Te3_Te2 = 0; V_D_D_Sigma_Te3_Te2 = 0; V_D_D_Pi_Te3_Te2 = 0; V_D_D_Delta_Te3_Te2 = 0; V_D_Dstar_Sigma_Te3_Te2 = 0; V_D_Dstar_Pi_Te3_Te2 = 0; V_D_Dstar_Delta_Te3_Te2 = 0; V_D_Dstarstar_Sigma_Te3_Te2 = 0; V_D_Dstarstar_Pi_Te3_Te2 = 0; V_D_Dstarstar_Delta_Te3_Te2 = 0; V_Dstar_S_Sigma_Te3_Te2 = 0; V_Dstar_P_Sigma_Te3_Te2 = 0; V_Dstar_P_Pi_Te3_Te2 = 0; V_Dstar_Pstar_Sigma_Te3_Te2 = 0; V_Dstar_Pstar_Pi_Te3_Te2 = 0; V_Dstar_D_Sigma_Te3_Te2 = 0; V_Dstar_D_Pi_Te3_Te2 = 0; V_Dstar_D_Delta_Te3_Te2 = 0; V_Dstar_Dstar_Sigma_Te3_Te2 = 0; V_Dstar_Dstar_Pi_Te3_Te2 = 0; V_Dstar_Dstar_Delta_Te3_Te2 = 0; V_Dstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Dstar_Dstarstar_Pi_Te3_Te2 = 0; V_Dstar_Dstarstar_Delta_Te3_Te2 = 0; V_Dstarstar_S_Sigma_Te3_Te2 = 0; V_Dstarstar_P_Sigma_Te3_Te2 = 0; V_Dstarstar_P_Pi_Te3_Te2 = 0; V_Dstarstar_Pstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Pstar_Pi_Te3_Te2 = 0; V_Dstarstar_D_Sigma_Te3_Te2 = 0; V_Dstarstar_D_Pi_Te3_Te2 = 0; V_Dstarstar_D_Delta_Te3_Te2 = 0; V_Dstarstar_Dstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Dstar_Pi_Te3_Te2 = 0; V_Dstarstar_Dstar_Delta_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Sigma_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Pi_Te3_Te2 = 0; V_Dstarstar_Dstarstar_Delta_Te3_Te2 = 0; V_S_S_Sigma_Te1_Te4 = -0.814187195636765; V_S_P_Sigma_Te1_Te4 = 0.007352018291177; V_S_Pstar_Sigma_Te1_Te4 = 0.008032433955129; V_S_D_Sigma_Te1_Te4 = 0; V_S_Dstar_Sigma_Te1_Te4 = 0; V_S_Dstarstar_Sigma_Te1_Te4 = 0; V_P_S_Sigma_Te1_Te4 = -0.007352018291177; V_P_P_Sigma_Te1_Te4 = 0.351956986136521; V_P_P_Pi_Te1_Te4 = 0; V_P_Pstar_Sigma_Te1_Te4 = -2.433248788276684e-04; V_P_Pstar_Pi_Te1_Te4 = 0; V_P_D_Sigma_Te1_Te4 = 0; V_P_D_Pi_Te1_Te4 = 0; V_P_Dstar_Sigma_Te1_Te4 = 0; V_P_Dstar_Pi_Te1_Te4 = 0; V_P_Dstarstar_Sigma_Te1_Te4 = 0; V_P_Dstarstar_Pi_Te1_Te4 = 0; V_Pstar_S_Sigma_Te1_Te4 = -0.008032433955129; V_Pstar_P_Sigma_Te1_Te4 = -2.433248788276684e-04; V_Pstar_P_Pi_Te1_Te4 = 0; V_Pstar_Pstar_Sigma_Te1_Te4 = 0.067748933193816; V_Pstar_Pstar_Pi_Te1_Te4 = -0.437349169148988; V_Pstar_D_Sigma_Te1_Te4 = 0; V_Pstar_D_Pi_Te1_Te4 = 0; V_Pstar_Dstar_Sigma_Te1_Te4 = 0; V_Pstar_Dstar_Pi_Te1_Te4 = 0; V_Pstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Pstar_Dstarstar_Pi_Te1_Te4 = 0; V_D_S_Sigma_Te1_Te4 = 0; V_D_P_Sigma_Te1_Te4 = 0; V_D_P_Pi_Te1_Te4 = 0; V_D_Pstar_Sigma_Te1_Te4 = 0; V_D_Pstar_Pi_Te1_Te4 = 0; V_D_D_Sigma_Te1_Te4 = 0; V_D_D_Pi_Te1_Te4 = 0; V_D_D_Delta_Te1_Te4 = 0; V_D_Dstar_Sigma_Te1_Te4 = 0; V_D_Dstar_Pi_Te1_Te4 = 0; V_D_Dstar_Delta_Te1_Te4 = 0; V_D_Dstarstar_Sigma_Te1_Te4 = 0; V_D_Dstarstar_Pi_Te1_Te4 = 0; V_D_Dstarstar_Delta_Te1_Te4 = 0; V_Dstar_S_Sigma_Te1_Te4 = 0; V_Dstar_P_Sigma_Te1_Te4 = 0; V_Dstar_P_Pi_Te1_Te4 = 0; V_Dstar_Pstar_Sigma_Te1_Te4 = 0; V_Dstar_Pstar_Pi_Te1_Te4 = 0; V_Dstar_D_Sigma_Te1_Te4 = 0; V_Dstar_D_Pi_Te1_Te4 = 0; V_Dstar_D_Delta_Te1_Te4 = 0; V_Dstar_Dstar_Sigma_Te1_Te4 = 0; V_Dstar_Dstar_Pi_Te1_Te4 = 0; V_Dstar_Dstar_Delta_Te1_Te4 = 0; V_Dstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Dstar_Dstarstar_Pi_Te1_Te4 = 0; V_Dstar_Dstarstar_Delta_Te1_Te4 = 0; V_Dstarstar_S_Sigma_Te1_Te4 = 0; V_Dstarstar_P_Sigma_Te1_Te4 = 0; V_Dstarstar_P_Pi_Te1_Te4 = 0; V_Dstarstar_Pstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Pstar_Pi_Te1_Te4 = 0; V_Dstarstar_D_Sigma_Te1_Te4 = 0; V_Dstarstar_D_Pi_Te1_Te4 = 0; V_Dstarstar_D_Delta_Te1_Te4 = 0; V_Dstarstar_Dstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Dstar_Pi_Te1_Te4 = 0; V_Dstarstar_Dstar_Delta_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Sigma_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Pi_Te1_Te4 = 0; V_Dstarstar_Dstarstar_Delta_Te1_Te4 = 0; V_S_S_Sigma_Te4_Te1 = -0.814187195636765; V_S_P_Sigma_Te4_Te1 = 0.007352018291177; V_S_Pstar_Sigma_Te4_Te1 = 0.008032433955129; V_S_D_Sigma_Te4_Te1 = 0; V_S_Dstar_Sigma_Te4_Te1 = 0; V_S_Dstarstar_Sigma_Te4_Te1 = 0; V_P_S_Sigma_Te4_Te1 = 0.007352018291177; V_P_P_Sigma_Te4_Te1 = 0.351956986136521; V_P_P_Pi_Te4_Te1 = 0; V_P_Pstar_Sigma_Te4_Te1 = -2.433248788276684e-04; V_P_Pstar_Pi_Te4_Te1 = 0; V_P_D_Sigma_Te4_Te1 = 0; V_P_D_Pi_Te4_Te1 = 0; V_P_Dstar_Sigma_Te4_Te1 = 0; V_P_Dstar_Pi_Te4_Te1 = 0; V_P_Dstarstar_Sigma_Te4_Te1 = 0; V_P_Dstarstar_Pi_Te4_Te1 = 0; V_Pstar_S_Sigma_Te4_Te1 = -0.008032433955129; V_Pstar_P_Sigma_Te4_Te1 = -2.433248788276684e-04; V_Pstar_P_Pi_Te4_Te1 = 0; V_Pstar_Pstar_Sigma_Te4_Te1 = 0.067748933193816; V_Pstar_Pstar_Pi_Te4_Te1 = -0.437349169148988; V_Pstar_D_Sigma_Te4_Te1 = 0; V_Pstar_D_Pi_Te4_Te1 = 0; V_Pstar_Dstar_Sigma_Te4_Te1 = 0; V_Pstar_Dstar_Pi_Te4_Te1 = 0; V_Pstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Pstar_Dstarstar_Pi_Te4_Te1 = 0; V_D_S_Sigma_Te4_Te1 = 0; V_D_P_Sigma_Te4_Te1 = 0; V_D_P_Pi_Te4_Te1 = 0; V_D_Pstar_Sigma_Te4_Te1 = 0; V_D_Pstar_Pi_Te4_Te1 = 0; V_D_D_Sigma_Te4_Te1 = 0; V_D_D_Pi_Te4_Te1 = 0; V_D_D_Delta_Te4_Te1 = 0; V_D_Dstar_Sigma_Te4_Te1 = 0; V_D_Dstar_Pi_Te4_Te1 = 0; V_D_Dstar_Delta_Te4_Te1 = 0; V_D_Dstarstar_Sigma_Te4_Te1 = 0; V_D_Dstarstar_Pi_Te4_Te1 = 0; V_D_Dstarstar_Delta_Te4_Te1 = 0; V_Dstar_S_Sigma_Te4_Te1 = 0; V_Dstar_P_Sigma_Te4_Te1 = 0; V_Dstar_P_Pi_Te4_Te1 = 0; V_Dstar_Pstar_Sigma_Te4_Te1 = 0; V_Dstar_Pstar_Pi_Te4_Te1 = 0; V_Dstar_D_Sigma_Te4_Te1 = 0; V_Dstar_D_Pi_Te4_Te1 = 0; V_Dstar_D_Delta_Te4_Te1 = 0; V_Dstar_Dstar_Sigma_Te4_Te1 = 0; V_Dstar_Dstar_Pi_Te4_Te1 = 0; V_Dstar_Dstar_Delta_Te4_Te1 = 0; V_Dstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Dstar_Dstarstar_Pi_Te4_Te1 = 0; V_Dstar_Dstarstar_Delta_Te4_Te1 = 0; V_Dstarstar_S_Sigma_Te4_Te1 = 0; V_Dstarstar_P_Sigma_Te4_Te1 = 0; V_Dstarstar_P_Pi_Te4_Te1 = 0; V_Dstarstar_Pstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Pstar_Pi_Te4_Te1 = 0; V_Dstarstar_D_Sigma_Te4_Te1 = 0; V_Dstarstar_D_Pi_Te4_Te1 = 0; V_Dstarstar_D_Delta_Te4_Te1 = 0; V_Dstarstar_Dstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Dstar_Pi_Te4_Te1 = 0; V_Dstarstar_Dstar_Delta_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Sigma_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Pi_Te4_Te1 = 0; V_Dstarstar_Dstarstar_Delta_Te4_Te1 = 0; } } } } } ///////////////////////////////// // Orthorhombic-face-centered // ///////////////////////////////// group TiSi2C54 { group Lattice { cation = Ti; anion = Si; // cation1 = Mo; // cation2 = Mo; //anion1 = S; //anion2 = S; //anion3 = S; //anion4 = S; a_TiSi2C54Crystal = 0.8253; a_TiSi2C54Crystal_ref = " "; b_TiSi2C54Crystal = 0.4783; b_TiSi2C54Crystal_ref = " "; c_TiSi2C54Crystal = 0.8540; c_TiSi2C54Crystal_ref = " "; u_TiSi2C54Crystal = 0.3333333; u_TiSi2C54Crystal_ref = " "; a_lattice = 0.318; a_lattice_ref = "1992???"; coordination_sphere_radius = 0.4; epsilon_dc = 7; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_dc_c = 4;// temp value epsilon_dc_a = 7;// temp value bond_length_Si_Si = 0.27510;// .2383; bond_length_Ti_Ti = 0.3693; bond_length_Ti_Si = .27510; bond_length_Si_Ti = .27510; //ideal_bond_length_Mo_S = 0.23931;//.2383; //ideal_bond_length_S_Mo = 0.23931;//.2383; //ideal_bond_length_S_S = 0.318;//.189; //ideal_bond_length_Mo_Mo = 0.318;//.189; S_mass = 32.065; Mo_mass = 95.94; //rule[strain_beta_$param$] = 0; //rule[strain_alpha_$param$] = 10.0; strain_alpha_Ti_Ti = 34.85197584138541060; strain_alpha_Ti_Si = 12.53195352139888108; strain_alpha_Si_Ti = 12.53195352139888108; strain_alpha_Si_Si = 7.172670854192917389; strain_beta_Ti_Ti_Ti = 8.654155286191508978; strain_beta_Ti_Ti_Si = 7.415704849325073234; strain_beta_Ti_Si_Si = -1.765598382957111134; strain_beta_Ti_Si_Ti = -14.48333857528842117; strain_beta_Si_Ti_Ti = 7.415704849325073234; strain_beta_Si_Ti_Si = 2.095431490049564971; strain_beta_Si_Si_Si = -0.02835694135407338876; strain_beta_Si_Si_Ti = -1.765598382957111134; Si_mass = 28.0855 ; Ti_mass = 47.867 ; } group Bands { group TB { group sp3d5sstar { variables = "kx ky kz"; kx = 0.0; ky = 0.0; kz = 0.0; E = 0.0; group Misc { bandmodel = 12.0; nparam = 15; Ec_ind = 8; Ehh_ind = 6; Elh_ind = 4; Eso_ind = 2; } param_set = param_test; param_set_ref = "determines which parameter set is taken by default"; group param_test { VBO = -6.809; E_S_Ti = 9.4925 + VBO;// 45.5084 + VBO; E_Px_Ti = 100 + VBO; E_Py_Ti = 100 + VBO; E_Pz_Ti = 100 + VBO; E_Sstar_Ti = 100 + VBO;//38.4754 + VBO; E_Dxy_Ti = 20.6338 + VBO; E_Dyz_Ti = 20.6338 + VBO; E_Dz2_Ti = 20.6338 + VBO; E_Dxz_Ti = 20.6338 + VBO; E_Dx2~y2_Ti = 20.6338 + VBO; E_Dx2-y2_Ti = 20.6338 + VBO; SO_S_Ti = 0; SO_P_Ti = 0; SO_D_Ti = 0; E_S_Si = 0.4221 + VBO; E_Px_Si = 5.5987 + VBO; E_Py_Si = 5.2200 + VBO; E_Pz_Si = 5.4753 + VBO; E_Sstar_Si = 100.0; E_Dxy_Si = 100 + VBO; E_Dyz_Si = 100 + VBO; E_Dz2_Si = 100 + VBO; E_Dxz_Si = 100 + VBO; E_Dx2~y2_Si = 100 + VBO; E_Dx2-y2_Si = 100 + VBO; SO_S_Si = 0; SO_P_Si = 0; SO_D_Si = 0; V_S_P_Sigma_Ti_Si = 0;//2.1282; V_P_D_Sigma_Ti_Si = 0; V_Sstar_P_Sigma_Ti_Si = 0.0;//0.3283; V_S_D_Sigma_Ti_Si = 0;//3.1534; V_P_D_Pi_Ti_Si = 0; V_Sstar_D_Sigma_Ti_Si = 0.0;//-2.9483; V_S_S_Sigma_Ti_Si = 0.5915 ;//-0.6347; V_Sstar_S_Sigma_Ti_Si = 0.0;//-0.1192;// 1.6477; V_S_Sstar_Sigma_Ti_Si = 0.0;//1.6477;//-0.1192;// V_Sstar_Sstar_Sigma_Ti_Si = 0.0;//-0.6008; V_P_P_Sigma_Ti_Si = 0; V_P_P_Pi_Ti_Si = 0; V_D_D_Sigma_Ti_Si = 0; V_D_D_Pi_Ti_Si = 0; V_D_D_Delta_Ti_Si = 0; V_S_P_Sigma_Si_Ti = 0; V_P_D_Sigma_Si_Ti = 0; V_Sstar_P_Sigma_Si_Ti = 0.0; V_S_D_Sigma_Si_Ti = 0; V_P_D_Pi_Si_Ti = 0; V_Sstar_D_Sigma_Si_Ti = 0.0; V_S_S_Sigma_Si_Ti = 0.5915; V_Sstar_S_Sigma_Si_Ti = 0.0; V_S_Sstar_Sigma_Si_Ti = 0.0; V_Sstar_Sstar_Sigma_Si_Ti = 0.0; V_P_P_Sigma_Si_Ti = 0; V_P_P_Pi_Si_Ti = 0; V_D_D_Sigma_Si_Ti = 0; V_D_D_Pi_Si_Ti = 0; V_D_D_Delta_Si_Ti = 0; V_S_S_Sigma_Si_Si = -0.4644; V_Sstar_Sstar_Sigma_Si_Si = 0.0; V_S_P_Sigma_Si_Si = 0.9644; V_Sstar_P_Sigma_Si_Si =0.0; V_S_D_Sigma_Si_Si = 0.0; V_Sstar_D_Sigma_Si_Si =0.0; V_Sstar_S_Sigma_Si_Si =0.0; V_S_Sstar_Sigma_Si_Si =0.0; V_P_P_Sigma_Si_Si = 1.1177; V_P_P_Pi_Si_Si = -0.0076; V_P_D_Sigma_Si_Si = 0.0; V_P_D_Pi_Si_Si = 0.0; V_D_D_Sigma_Si_Si = 0.0; V_D_D_Pi_Si_Si = 0.0; V_D_D_Delta_Si_Si = 0.0; V_S_S_Sigma_Ti_Ti = -0.0686; V_Sstar_Sstar_Sigma_Ti_Ti = 0; V_S_P_Sigma_Ti_Ti = 0; V_Sstar_P_Sigma_Ti_Ti =0; V_S_D_Sigma_Ti_Ti = 0.9396; V_Sstar_D_Sigma_Ti_Ti =0; V_Sstar_S_Sigma_Ti_Ti =0; V_S_Sstar_Sigma_Ti_Ti =0; V_P_P_Sigma_Ti_Ti = 0.3431; V_P_P_Pi_Ti_Ti = 0.0595; V_P_D_Sigma_Ti_Ti = 0; V_P_D_Pi_Ti_Ti = 0; V_D_D_Sigma_Ti_Ti = 0.3299; V_D_D_Pi_Ti_Ti = 0.6606; V_D_D_Delta_Ti_Ti = -0.0054; V_S_S_Sigma_H_Ti = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Ti = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Ti_H = 0; V_S_Sstar_Sigma_H_Ti = 0; V_S_D_Sigma_H_Ti = 0; V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); V_Sstar_S_Sigma_Si_H = 0; V_S_Sstar_Sigma_H_Si = 0; V_S_D_Sigma_H_Si = 0; } group param_test2 { Energy_shift = 27.0; rule[strain_constant_$param$] = 0.0; //VBO = -6.809; //SO_S_Ti = 0; //SO_P_Ti = 0; //SO_D_Ti = 0; //SO_S_Si = 0; //SO_P_Si = 0; //SO_D_Si = 0; // V_S_S_Sigma_H_Ti = -1.0 * defaults:global_passivation_parameter; // V_S_P_Sigma_H_Ti = defaults:global_passivation_parameter * sqrt(3); // V_Sstar_S_Sigma_Ti_H = 0; // V_S_Sstar_Sigma_H_Ti = 0; // V_S_D_Sigma_H_Ti = 0; // V_S_S_Sigma_H_Si = -1.0 * defaults:global_passivation_parameter; // V_S_P_Sigma_H_Si = defaults:global_passivation_parameter * sqrt(3); // V_Sstar_S_Sigma_Si_H = 0; // V_S_Sstar_Sigma_H_Si = 0; // V_S_D_Sigma_H_Si = 0; E_S_Si = -0.035453 ; E_Px_Si = 6.009803 ; E_Py_Si = 6.009803 ; E_Pz_Si = 6.009803 ; E_Sstar_Si = 25.352312 ; E_Dxy_Si = 29.398291 ; E_Dyz_Si = 29.398291 ; E_Dz2_Si = 29.398291 ; E_Dxz_Si = 29.398291 ; E_Dx2~y2_Si = 29.398291 ; E_Dx2-y2_Si = 29.398291 ; E_S_Ti = 10.004103 ; E_Px_Ti = 22.851531 ; E_Py_Ti = 22.851531 ; E_Pz_Ti = 22.851531 ; E_Sstar_Ti = 26.024752 ; E_Dxy_Ti = 10.009209 ; E_Dyz_Ti = 10.009209 ; E_Dz2_Ti = 10.009209 ; E_Dxz_Ti = 10.009209 ; E_Dx2~y2_Ti = 10.009209 ; E_Dx2-y2_Ti = 10.009209 ; V_S_S_Sigma_Si_Si = -3.722766 ; V_Sstar_Sstar_Sigma_Si_Si = -4.919570 ; V_S_Sstar_Sigma_Si_Si = -3.876000 ; V_S_P_Sigma_Si_Si = 2.783397 ; V_Sstar_P_Sigma_Si_Si = 1.336374 ; V_S_D_Sigma_Si_Si = -2.077546 ; V_Sstar_D_Sigma_Si_Si = -1.842841 ; V_P_P_Sigma_Si_Si = 2.069471 ; V_P_P_Pi_Si_Si = -0.509114 ; V_P_D_Sigma_Si_Si = -0.689413 ; V_P_D_Pi_Si_Si = -0.096126 ; V_D_D_Sigma_Si_Si = 0.700138 ; V_D_D_Pi_Si_Si = -0.542359 ; V_D_D_Delta_Si_Si = 0.903091 ; V_Sstar_S_Sigma_Si_Si = -3.876000 ; V_P_S_Sigma_Si_Si = 2.783397 ; V_P_Sstar_Sigma_Si_Si = 1.336374 ; V_D_S_Sigma_Si_Si = -2.077546 ; V_D_Sstar_Sigma_Si_Si = -1.842841 ; V_D_P_Sigma_Si_Si = -0.689413 ; V_D_P_Pi_Si_Si = -0.096126 ; strain_exponent_V_S_S_Sigma_Si_Si = 9.668544 ; strain_exponent_V_Sstar_Sstar_Sigma_Si_Si = 6.747684 ; strain_exponent_V_S_Sstar_Sigma_Si_Si = 5.129992 ; strain_exponent_V_S_P_Sigma_Si_Si = 4.517048 ; strain_exponent_V_Sstar_P_Sigma_Si_Si = 1.267955 ; strain_exponent_V_S_D_Sigma_Si_Si = 7.202340 ; strain_exponent_V_Sstar_D_Sigma_Si_Si = 9.557288 ; strain_exponent_V_P_P_Sigma_Si_Si = 2.474289 ; strain_exponent_V_P_P_Pi_Si_Si = 1.476253 ; strain_exponent_V_P_D_Sigma_Si_Si = 0.820490 ; strain_exponent_V_P_D_Pi_Si_Si = 0.114332 ; strain_exponent_V_D_D_Sigma_Si_Si = 9.190304 ; strain_exponent_V_D_D_Pi_Si_Si = 0.236828 ; strain_exponent_V_D_D_Delta_Si_Si = 0.018740 ; strain_exponent_V_Sstar_S_Sigma_Si_Si = 5.129992 ; strain_exponent_V_P_S_Sigma_Si_Si = 4.517048 ; strain_exponent_V_P_Sstar_Sigma_Si_Si = 1.267955 ; strain_exponent_V_D_S_Sigma_Si_Si = 7.202340 ; strain_exponent_V_D_Sstar_Sigma_Si_Si = 9.557288 ; strain_exponent_V_D_P_Sigma_Si_Si = 0.820490 ; strain_exponent_V_D_P_Pi_Si_Si = 0.114332 ; V_S_S_Sigma_Si_Ti = -1.638368 ; V_Sstar_Sstar_Sigma_Si_Ti = 0.952576 ; V_S_Sstar_Sigma_Si_Ti = 0.226875 ; V_S_P_Sigma_Si_Ti = 0.863497 ; V_Sstar_P_Sigma_Si_Ti = -0.997150 ; V_S_D_Sigma_Si_Ti = -1.218667 ; V_Sstar_D_Sigma_Si_Ti = 0.188285 ; V_P_P_Sigma_Si_Ti = 0.584678 ; V_P_P_Pi_Si_Ti = -0.166803 ; V_P_D_Sigma_Si_Ti = -1.142044 ; V_P_D_Pi_Si_Ti = 0.249187 ; V_D_D_Sigma_Si_Ti = -2.123374 ; V_D_D_Pi_Si_Ti = 1.226425 ; V_D_D_Delta_Si_Ti = 0.105603 ; V_Sstar_S_Sigma_Ti_Si = 0.226875 ; V_P_S_Sigma_Ti_Si = 0.863497 ; V_P_Sstar_Sigma_Ti_Si = -0.997150 ; V_D_S_Sigma_Ti_Si = -1.218667 ; V_D_Sstar_Sigma_Ti_Si = 0.188285 ; V_D_P_Sigma_Ti_Si = -1.142044 ; V_D_P_Pi_Ti_Si = 0.249187 ; strain_exponent_V_S_S_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_Sstar_Sstar_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_S_Sstar_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_S_P_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_Sstar_P_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_S_D_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_Sstar_D_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_P_P_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_P_P_Pi_Si_Ti = 0.000000 ; strain_exponent_V_P_D_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_P_D_Pi_Si_Ti = 0.000000 ; strain_exponent_V_D_D_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_D_D_Pi_Si_Ti = 0.000000 ; strain_exponent_V_D_D_Delta_Si_Ti = 0.000000 ; strain_exponent_V_Sstar_S_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_P_S_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_P_Sstar_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_D_S_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_D_Sstar_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_D_P_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_D_P_Pi_Ti_Si = 0.000000 ; V_S_S_Sigma_Ti_Si = -1.638368 ; V_Sstar_Sstar_Sigma_Ti_Si = 0.952576 ; V_S_Sstar_Sigma_Ti_Si = -1.557293 ; V_S_P_Sigma_Ti_Si = 1.148330 ; V_Sstar_P_Sigma_Ti_Si = 0.151240 ; V_S_D_Sigma_Ti_Si = -0.232220 ; V_Sstar_D_Sigma_Ti_Si = -4.987372 ; V_P_P_Sigma_Ti_Si = 0.584678 ; V_P_P_Pi_Ti_Si = -0.166803 ; V_P_D_Sigma_Ti_Si = -5.001550 ; V_P_D_Pi_Ti_Si = 1.661917 ; V_D_D_Sigma_Ti_Si = -2.123374 ; V_D_D_Pi_Ti_Si = 1.226425 ; V_D_D_Delta_Ti_Si = 0.105603 ; V_Sstar_S_Sigma_Si_Ti = -1.557293 ; V_P_S_Sigma_Si_Ti = 1.148330 ; V_P_Sstar_Sigma_Si_Ti = 0.151240 ; V_D_S_Sigma_Si_Ti = -0.232220 ; V_D_Sstar_Sigma_Si_Ti = -4.987372 ; V_D_P_Sigma_Si_Ti = -5.001550 ; V_D_P_Pi_Si_Ti = 1.661917 ; strain_exponent_V_S_S_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_Sstar_Sstar_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_S_Sstar_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_S_P_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_Sstar_P_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_S_D_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_Sstar_D_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_P_P_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_P_P_Pi_Ti_Si = 0.000000 ; strain_exponent_V_P_D_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_P_D_Pi_Ti_Si = 0.000000 ; strain_exponent_V_D_D_Sigma_Ti_Si = 0.000000 ; strain_exponent_V_D_D_Pi_Ti_Si = 0.000000 ; strain_exponent_V_D_D_Delta_Ti_Si = 0.000000 ; strain_exponent_V_Sstar_S_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_P_S_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_P_Sstar_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_D_S_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_D_Sstar_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_D_P_Sigma_Si_Ti = 0.000000 ; strain_exponent_V_D_P_Pi_Si_Ti = 0.000000 ; V_S_S_Sigma_Ti_Ti = -0.401778 ; V_Sstar_Sstar_Sigma_Ti_Ti = -1.730161 ; V_S_Sstar_Sigma_Ti_Ti = -0.133164 ; V_S_P_Sigma_Ti_Ti = 1.586858 ; V_Sstar_P_Sigma_Ti_Ti = 1.432871 ; V_S_D_Sigma_Ti_Ti = -0.664913 ; V_Sstar_D_Sigma_Ti_Ti = 0.117570 ; V_P_P_Sigma_Ti_Ti = 1.788594 ; V_P_P_Pi_Ti_Ti = 0.805788 ; V_P_D_Sigma_Ti_Ti = -1.328253 ; V_P_D_Pi_Ti_Ti = 0.023133 ; V_D_D_Sigma_Ti_Ti = -0.804426 ; V_D_D_Pi_Ti_Ti = -0.051498 ; V_D_D_Delta_Ti_Ti = 0.148549 ; V_Sstar_S_Sigma_Ti_Ti = -0.133164 ; V_P_S_Sigma_Ti_Ti = 1.586858 ; V_P_Sstar_Sigma_Ti_Ti = 1.432871 ; V_D_S_Sigma_Ti_Ti = -0.664913 ; V_D_Sstar_Sigma_Ti_Ti = 0.117570 ; V_D_P_Sigma_Ti_Ti = -1.328253 ; V_D_P_Pi_Ti_Ti = 0.023133 ; strain_exponent_V_S_S_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_Sstar_Sstar_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_S_Sstar_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_S_P_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_Sstar_P_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_S_D_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_Sstar_D_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_P_P_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_P_P_Pi_Ti_Ti = 0.000000 ; strain_exponent_V_P_D_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_P_D_Pi_Ti_Ti = 0.000000 ; strain_exponent_V_D_D_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_D_D_Pi_Ti_Ti = 0.000000 ; strain_exponent_V_D_D_Delta_Ti_Ti = 0.000000 ; strain_exponent_V_Sstar_S_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_P_S_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_P_Sstar_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_D_S_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_D_Sstar_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_D_P_Sigma_Ti_Ti = 0.000000 ; strain_exponent_V_D_P_Pi_Ti_Ti = 0.000000 ; } group param_test3 { E_S_Ti = 10.004103 ; E_Px_Ti = 22.851531 ; E_Py_Ti = 22.851531 ; E_Pz_Ti = 22.851531 ; E_Sstar_Ti = 26.024752 ; E_Dxy_Ti = 10.009209 ; E_Dyz_Ti = 10.009209 ; E_Dz2_Ti = 10.009209 ; E_Dxz_Ti = 10.009209 ; E_Dx2~y2_Ti = 10.009209 ; E_Dx2-y2_Ti = 10.009209 ; E_S_Si = -0.035453 ; E_Px_Si = 6.009803 ; E_Py_Si = 6.009803 ; E_Pz_Si = 6.009803 ; E_Sstar_Si = 25.352312 ; E_Dxy_Si = 29.398291 ; E_Dyz_Si = 29.398291 ; E_Dz2_Si = 29.398291 ; E_Dxz_Si = 29.398291 ; E_Dx2~y2_Si = 29.398291 ; E_Dx2-y2_Si = 29.398291 ; V_S_S_Sigma_Ti_Ti = -0.401778 ; V_Sstar_Sstar_Sigma_Ti_Ti = -1.730161 ; V_S_Sstar_Sigma_Ti_Ti = -0.133164 ; V_S_P_Sigma_Ti_Ti = 1.586858 ; V_Sstar_P_Sigma_Ti_Ti = 1.432871 ; V_S_D_Sigma_Ti_Ti = -0.664913 ; V_Sstar_D_Sigma_Ti_Ti = 0.117570 ; V_P_P_Sigma_Ti_Ti = 1.788594 ; V_P_P_Pi_Ti_Ti = 0.805788 ; V_P_D_Sigma_Ti_Ti = -1.328253 ; V_P_D_Pi_Ti_Ti = 0.023133 ; V_D_D_Sigma_Ti_Ti = -0.804426 ; V_D_D_Pi_Ti_Ti = -0.051498 ; V_D_D_Delta_Ti_Ti = 0.148549 ; V_Sstar_S_Sigma_Ti_Ti = -0.133164 ; //V_P_S_Sigma_Ti_Ti = 1.586858 ; //V_P_Sstar_Sigma_Ti_Ti = 1.432871 ; //V_D_S_Sigma_Ti_Ti = -0.664913 ; //V_D_Sstar_Sigma_Ti_Ti = 0.117570 ; //V_D_P_Sigma_Ti_Ti = -1.328253 ; //V_D_P_Pi_Ti_Ti = 0.023133 ; V_S_S_Sigma_Si_Si = -3.722766 ; V_Sstar_Sstar_Sigma_Si_Si = -4.919570 ; V_S_Sstar_Sigma_Si_Si = -3.876000 ; V_S_P_Sigma_Si_Si = 2.783397 ; V_Sstar_P_Sigma_Si_Si = 1.336374 ; V_S_D_Sigma_Si_Si = -2.077546 ; V_Sstar_D_Sigma_Si_Si = -1.842841 ; V_P_P_Sigma_Si_Si = 2.069471 ; V_P_P_Pi_Si_Si = -0.509114 ; V_P_D_Sigma_Si_Si = -0.689413 ; V_P_D_Pi_Si_Si = -0.096126 ; V_D_D_Sigma_Si_Si = 0.700138 ; V_D_D_Pi_Si_Si = -0.542359 ; V_D_D_Delta_Si_Si = 0.903091 ; V_Sstar_S_Sigma_Si_Si = -3.876000 ; //V_P_S_Sigma_Si_Si = 2.783397 ; //V_P_Sstar_Sigma_Si_Si = 1.336374 ; //V_D_S_Sigma_Si_Si = -2.077546 ; //V_D_Sstar_Sigma_Si_Si = -1.842841 ; //V_D_P_Sigma_Si_Si = -0.689413 ; //V_D_P_Pi_Si_Si = -0.096126 ; V_S_S_Sigma_Ti_Si = -1.638368 ; V_Sstar_Sstar_Sigma_Ti_Si = 0.952576 ; V_S_Sstar_Sigma_Ti_Si = -1.557293 ; V_S_P_Sigma_Ti_Si = 1.148330 ; V_Sstar_P_Sigma_Ti_Si = 0.151240 ; V_S_D_Sigma_Ti_Si = -0.232220 ; V_Sstar_D_Sigma_Ti_Si = -4.987372 ; V_P_P_Sigma_Ti_Si = 0.584678 ; V_P_P_Pi_Ti_Si = -0.166803 ; V_P_D_Sigma_Ti_Si = -5.001550 ; V_P_D_Pi_Ti_Si = 1.661917 ; V_D_D_Sigma_Ti_Si = -2.123374 ; V_D_D_Pi_Ti_Si = 1.226425 ; V_D_D_Delta_Ti_Si = 0.105603 ; V_Sstar_S_Sigma_Si_Ti = -1.557293 ; //V_P_S_Sigma_Si_Ti = 1.148330 ; //V_P_Sstar_Sigma_Si_Ti = 0.151240 ; //V_D_S_Sigma_Si_Ti = -0.232220 ; //V_D_Sstar_Sigma_Si_Ti = -4.987372 ; //V_D_P_Sigma_Si_Ti = -5.001550 ; //V_D_P_Pi_Si_Ti = 1.661917 ; V_S_S_Sigma_Si_Ti = -1.638368 ; V_Sstar_Sstar_Sigma_Si_Ti = 0.952576 ; V_S_Sstar_Sigma_Si_Ti = 0.226875 ; V_S_P_Sigma_Si_Ti = 0.863497 ; V_Sstar_P_Sigma_Si_Ti = -0.997150 ; V_S_D_Sigma_Si_Ti = -1.218667 ; V_Sstar_D_Sigma_Si_Ti = 0.188285 ; V_P_P_Sigma_Si_Ti = 0.584678 ; V_P_P_Pi_Si_Ti = -0.166803 ; V_P_D_Sigma_Si_Ti = -1.142044 ; V_P_D_Pi_Si_Ti = 0.249187 ; V_D_D_Sigma_Si_Ti = -2.123374 ; V_D_D_Pi_Si_Ti = 1.226425 ; V_D_D_Delta_Si_Ti = 0.105603 ; V_Sstar_S_Sigma_Ti_Si = 0.226875 ; //V_P_S_Sigma_Ti_Si = 0.863497 ; //V_P_Sstar_Sigma_Ti_Si = -0.997150 ; //V_D_S_Sigma_Ti_Si = -1.218667 ; //V_D_Sstar_Sigma_Ti_Si = 0.188285 ; //V_D_P_Sigma_Ti_Si = -1.142044 ; //V_D_P_Pi_Ti_Si = 0.249187 ; } } } } } group TiSi2C49 { group Lattice { cation = Ti; anion1 = Si; anion2 = Si; // cation1 = Mo; // cation2 = Mo; //anion1 = S; //anion2 = S; //anion3 = S; //anion4 = S; a_TiSi2C49Crystal = 0.362; a_TiSi2C49Crystal_ref = " "; b_TiSi2C49Crystal = 1.376; b_TiSi2C49Crystal_ref = " "; c_TiSi2C49Crystal = 0.3605; c_TiSi2C49Crystal_ref = " "; u_TiSi2C49Crystal = 0.1022; u_TiSi2C49Crystal_ref = " "; v_TiSi2C49Crystal = 0.7522; w_TiSi2C49Crystal = 0.4466; a_lattice = 0.318; a_lattice_ref = "1992???"; coordination_sphere_radius = 1; epsilon_dc = 7; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; cos_angel_S1_Mo_Mo = 0.117133241080666; cos_angel_S2_Mo_Mo = 0.117133241080666; cos_angel_Mo_S1_S1 = 0.117133241080666; cos_angel_Mo_S2_S2 = 0.117133241080666; cos_angel_Mo_S1_S2 = 0.177155678559112; cos_angel_Mo_S2_S1 = 0.177155678559112; epsilon_dc_c = 4;// temp value epsilon_dc_a = 7;// temp value strain_beta_Mo_S_S = 8.77358190712151; strain_beta_S_Mo_Mo = 8.77358190712151; bond_length_Mo_S = 0.23931;// .2383; bond_length_S_Mo = 0.23931;//.2383; bond_length_S_S = 0.318;//.189; bond_length_Mo_Mo = 0.318;//.189; ideal_bond_length_Mo_S = 0.23931;//.2383; ideal_bond_length_S_Mo = 0.23931;//.2383; ideal_bond_length_S_S = 0.318;//.189; ideal_bond_length_Mo_Mo = 0.318;//.189; S_mass = 32.065; Mo_mass = 95.94; } } group BlackPhosphorus { group Lattice { cation = P; anion = P; a_BlackPhosphorusCrystal = 0.3314; a_BlackPhosphorusCrystal_ref = " "; b_BlackPhosphorusCrystal = 1.0478; b_BlackPhosphorusCrystal_ref = " "; c_BlackPhosphorusCrystal = 0.4376; c_BlackPhosphorusCrystal_ref = " "; u_BlackPhosphorusCrystal = 0.08056; u_BlackPhosphorusCrystal_ref = " "; v_BlackPhosphorusCrystal = 0.10168; v_BlackPhosphorusCrystal_ref = " "; coordination_sphere_radius = 0.382; bond_length_P_P = 0.22236809; bond_length_P1_P1 = 0.22236809; bond_length_P2_P2 = 0.22236809; bond_length_P1_P2 = 0.22236809; bond_length_P2_P1 = 0.22236809; epsilon_dc = 6.1; epsilon_dc_c = 8.3; epsilon_dc_a = 12.5; epsilon_dc_ref = "static dielectric constant. in wurtzite epsilon is non-isotropic."; epsilon_inf = 10; epsilon_dc_ref = "optical dielectric constant. in wurtzite epsilon is non-isotropic."; P_mass = 32.065; } group Bands{ group BandEdge { ml_X = 2.6; mt_X = 2.6; mstar_c_dos = 0.3; mstar_v_dos = 0.3; Ev = -1.265; Ec = -0.965; Eg_X = 3.4852; electron_affinity = 4.15; } group TB { group sp3d5sstar { param_set = test_para; group test_para{ VBO = 0.0; E_S_P1 = -7.807669 + VBO; E_Px_P1 = -2.658093 + VBO; E_Py_P1 = -2.076544 + VBO; E_Pz_P1 = -3.114392 + VBO; E_Sstar_P1 = 16.237463 + VBO; E_Dz2_P1 = 6.935895 + VBO; E_Dxz_P1 = 6.935895 + VBO; E_Dyz_P1 = 6.935895 + VBO; E_Dxy_P1 = 6.935895 + VBO; E_Dx2~y2_P1 = 6.935895 + VBO; SO_P_P1 = 0.000000 ; SO_D_P1 = 0.000000 ; SO_S_P1 = 0.000000 ; V_S_S_Sigma_P1_P1 = -2.448831 ; V_Sstar_Sstar_Sigma_P1_P1 = -3.117603 ; V_S_Sstar_Sigma_P1_P1 = -1.044334 ; V_S_P_Sigma_P1_P1 = 3.818479 ; V_Sstar_P_Sigma_P1_P1 = 0.207619 ; V_S_D_Sigma_P1_P1 = -2.579018 ; V_Sstar_D_Sigma_P1_P1 = 1.150291 ; V_P_P_Sigma_P1_P1 = 4.699144 ; V_P_P_Pi_P1_P1 = -1.471188 ; V_P_D_Sigma_P1_P1 = -2.102591 ; V_P_D_Pi_P1_P1 = 1.459605 ; V_D_D_Sigma_P1_P1 = -2.380179 ; V_D_D_Pi_P1_P1 = 0.442509 ; V_D_D_Delta_P1_P1 = -0.611759 ; V_Sstar_S_Sigma_P1_P1 = -1.044334 ; V_P_S_Sigma_P1_P1 = 3.818479 ; V_P_Sstar_Sigma_P1_P1 = 0.207619 ; V_D_S_Sigma_P1_P1 = -2.579018 ; V_D_Sstar_Sigma_P1_P1 = 1.150291 ; V_D_P_Sigma_P1_P1 = -2.102591 ; V_D_P_Pi_P1_P1 = 1.459605 ; strain_exponent_V_S_S_Sigma_P1_P1 = 4.444385 ; strain_exponent_V_Sstar_Sstar_Sigma_P1_P1 = 2.907193 ; strain_exponent_V_S_Sstar_Sigma_P1_P1 = 2.371483 ; strain_exponent_V_S_P_Sigma_P1_P1 = 6.380453 ; strain_exponent_V_Sstar_P_Sigma_P1_P1 = 0.060038 ; strain_exponent_V_S_D_Sigma_P1_P1 = 4.904251 ; strain_exponent_V_Sstar_D_Sigma_P1_P1 = 20.224378 ; strain_exponent_V_P_P_Sigma_P1_P1 = 3.864780 ; strain_exponent_V_P_P_Pi_P1_P1 = 7.717405 ; strain_exponent_V_P_D_Sigma_P1_P1 = 2.394673 ; strain_exponent_V_P_D_Pi_P1_P1 = 3.797055 ; strain_exponent_V_D_D_Sigma_P1_P1 = 2.419595 ; strain_exponent_V_D_D_Pi_P1_P1 = -0.247708 ; strain_exponent_V_D_D_Delta_P1_P1 = 6.553281 ; strain_exponent_V_Sstar_S_Sigma_P1_P1 = 2.371483 ; strain_exponent_V_P_S_Sigma_P1_P1 = 6.380453 ; strain_exponent_V_P_Sstar_Sigma_P1_P1 = 0.060038 ; strain_exponent_V_D_S_Sigma_P1_P1 = 4.904251 ; strain_exponent_V_D_Sstar_Sigma_P1_P1 = 20.224378 ; strain_exponent_V_D_P_Sigma_P1_P1 = 2.394673 ; strain_exponent_V_D_P_Pi_P1_P1 = 3.797055 ; V_S_S_Sigma_H_P = 0; V_S_P_Sigma_H_P = 0; V_Sstar_S_Sigma_P_H = 0; V_S_Sstar_Sigma_H_P = 0; V_S_D_Sigma_H_P = 0; V_S_S_Sigma_P1_P2 = -3.520002 ; V_Sstar_Sstar_Sigma_P1_P2 = -0.180858 ; V_S_Sstar_Sigma_P1_P2 = -3.964820 ; V_S_P_Sigma_P1_P2 = 4.188310 ; V_Sstar_P_Sigma_P1_P2 = 0.173258 ; V_S_D_Sigma_P1_P2 = -0.041496 ; V_Sstar_D_Sigma_P1_P2 = -0.232848 ; V_P_P_Sigma_P1_P2 = 3.286845 ; V_P_P_Pi_P1_P2 = -2.916846 ; V_P_D_Sigma_P1_P2 = -1.139262 ; V_P_D_Pi_P1_P2 = 0.010282 ; V_D_D_Sigma_P1_P2 = 1.539615 ; V_D_D_Pi_P1_P2 = 1.348703 ; V_D_D_Delta_P1_P2 = -0.422234 ; V_Sstar_S_Sigma_P1_P2 = -3.964820 ; V_P_S_Sigma_P1_P2 = 4.188310 ; V_P_Sstar_Sigma_P1_P2 = 0.173258 ; V_D_S_Sigma_P1_P2 = -0.041496 ; V_D_Sstar_Sigma_P1_P2 = -0.232848 ; V_D_P_Sigma_P1_P2 = -1.139262 ; V_D_P_Pi_P1_P2 = 0.010282 ; strain_exponent_V_S_S_Sigma_P1_P2 = 3.769627 ; strain_exponent_V_Sstar_Sstar_Sigma_P1_P2 = 11.428807 ; strain_exponent_V_S_Sstar_Sigma_P1_P2 = 3.193900 ; strain_exponent_V_S_P_Sigma_P1_P2 = 9.293746 ; strain_exponent_V_Sstar_P_Sigma_P1_P2 = -0.033809 ; strain_exponent_V_S_D_Sigma_P1_P2 = -5.674907 ; strain_exponent_V_Sstar_D_Sigma_P1_P2 = -0.269876 ; strain_exponent_V_P_P_Sigma_P1_P2 = 2.496197 ; strain_exponent_V_P_P_Pi_P1_P2 = 8.523015 ; strain_exponent_V_P_D_Sigma_P1_P2 = 3.548238 ; strain_exponent_V_P_D_Pi_P1_P2 = -2.218083 ; strain_exponent_V_D_D_Sigma_P1_P2 = 5.440410 ; strain_exponent_V_D_D_Pi_P1_P2 = 0.006104 ; strain_exponent_V_D_D_Delta_P1_P2 = 1.393624 ; strain_exponent_V_Sstar_S_Sigma_P1_P2 = 3.193900 ; strain_exponent_V_P_S_Sigma_P1_P2 = 9.293746 ; strain_exponent_V_P_Sstar_Sigma_P1_P2 = -0.033809 ; strain_exponent_V_D_S_Sigma_P1_P2 = -5.674907 ; strain_exponent_V_D_Sstar_Sigma_P1_P2 = -0.269876 ; strain_exponent_V_D_P_Sigma_P1_P2 = 3.548238 ; strain_exponent_V_D_P_Pi_P1_P2 = -2.218083 ; rule[E_$param$_P2] = E_$param1$_P1; rule[SO_$param$_P2] = SO_$param1$_P1; rule[V_$param$_P2_P2] = V_$param1$_P1_P1; rule[strain_exponent_$param$_P2_P2] = strain_exponent_$param1$_P1_P1; rule[V_$param$_H_P1] = V_$param1$_H_P; rule[V_$param$_P1_H] = V_$param1$_P_H; rule[V_$param$_H_P2] = V_$param1$_H_P; rule[V_$param$_P2_H] = V_$param1$_P_H; rule[V_$param$_P2_P1] = V_$param1$_P1_P2; rule[strain_exponent_$param$_P2_P1] = strain_exponent_$param1$_P1_P2; } } } } } ////////////////////////////////// // II-VI compounds, Zinc Blende // ////////////////////////////////// group CdS { group Lattice { a_lattice = 0.585; crystal_structure = "zincblende"; cation = "Cd"; anion = "S"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Cd = 15.4407144165; E_Dx2~y2_S = 15.7262808623; E_Dxy_Cd = 15.4407144165; E_Dxy_S = 15.7262808623; E_Dxz_Cd = 15.4407144165; E_Dxz_S = 15.7262808623; E_Dyz_Cd = 15.4407144165; E_Dyz_S = 15.7262808623; E_Dz2_Cd = 15.4407144165; E_Dz2_S = 15.7262808623; E_Px_Cd = 5.6850038458; E_Px_S = 6.50562461993; E_Py_Cd = 5.6850038458; E_Py_S = 6.50562461993; E_Pz_Cd = 5.6850038458; E_Pz_S = 6.50562461993; E_S_Cd = 1.08838793778; E_S_S = -7.26482825922; E_Sstar_Cd = 44.3447870438; E_Sstar_S = 14.5909247676; SO_D_Cd = 0; SO_D_S = 0; SO_P_Cd = -0.318070813054; SO_P_S = 0.0835459772484; SO_S_Cd = 0; SO_S_S = 0; V_D_D_Delta_Cd_S = -1.61620282494; V_D_D_Delta_S_Cd = -1.61620282494; V_D_D_Pi_Cd_S = 1.60848063611; V_D_D_Pi_S_Cd = 1.60848063611; V_D_D_Sigma_Cd_S = 0.139013094971; V_D_D_Sigma_S_Cd = 0.139013094971; V_D_P_Pi_Cd_S = 1.45666501618; V_D_P_Pi_S_Cd = 1.1252874243; V_D_P_Sigma_Cd_S = -1.42927978219; V_D_P_Sigma_S_Cd = -1.65313077166; V_D_S_Sigma_Cd_S = -1.13154412687; V_D_S_Sigma_S_Cd = -2.83924432557; V_D_Sstar_Sigma_Cd_S = -0.52331781797; V_D_Sstar_Sigma_S_Cd = -0.660195128823; V_P_D_Pi_Cd_S = 1.1252874243; V_P_D_Pi_S_Cd = 1.45666501618; V_P_D_Sigma_Cd_S = -1.65313077166; V_P_D_Sigma_S_Cd = -1.42927978219; V_P_P_Pi_Cd_S = -0.74746139538; V_P_P_Pi_S_Cd = -0.74746139538; V_P_P_Sigma_Cd_S = 4.65445040006; V_P_P_Sigma_S_Cd = 4.65445040006; V_P_S_Sigma_Cd_S = 3.85195566417; V_P_S_Sigma_S_Cd = 2.09100891248; V_P_Sstar_Sigma_Cd_S = 2.3121825167; V_P_Sstar_Sigma_S_Cd = 2.53197453456; V_S_D_Sigma_Cd_S = -2.83924432557; V_S_D_Sigma_S_Cd = -1.13154412687; V_S_P_Sigma_Cd_S = 2.09100891248; V_S_P_Sigma_S_Cd = 3.85195566417; V_S_S_Sigma_Cd_S = -2.04221131959; V_S_S_Sigma_S_Cd = -2.04221131959; V_S_Sstar_Sigma_Cd_S = -1.62767579547; V_S_Sstar_Sigma_S_Cd = -0.401773418876; V_Sstar_D_Sigma_Cd_S = -0.660195128823; V_Sstar_D_Sigma_S_Cd = -0.52331781797; V_Sstar_P_Sigma_Cd_S = 2.53197453456; V_Sstar_P_Sigma_S_Cd = 2.3121825167; V_Sstar_S_Sigma_Cd_S = -0.401773418876; V_Sstar_S_Sigma_S_Cd = -1.62767579547; V_Sstar_Sstar_Sigma_Cd_S = -3.09089604401; V_Sstar_Sstar_Sigma_S_Cd = -3.09089604401; } } } } } group CdSe { group Lattice { a_lattice = 0.608; crystal_structure = "zincblende"; cation = "Cd"; anion = "Se"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Cd = 14.4509905017; E_Dx2~y2_Se = 14.4377651375; E_Dxy_Cd = 14.4509905017; E_Dxy_Se = 14.4377651375; E_Dxz_Cd = 14.4509905017; E_Dxz_Se = 14.4377651375; E_Dyz_Cd = 14.4509905017; E_Dyz_Se = 14.4377651375; E_Dz2_Cd = 14.4509905017; E_Dz2_Se = 14.4377651375; E_Px_Cd = 5.26783649659; E_Px_Se = 5.77330651395; E_Py_Cd = 5.26783649659; E_Py_Se = 5.77330651395; E_Pz_Cd = 5.26783649659; E_Pz_Se = 5.77330651395; E_S_Cd = 1.10622549991; E_S_Se = -8.07298177987; E_Sstar_Cd = 45.4253334249; E_Sstar_Se = 13.2913966434; SO_D_Cd = 0; SO_D_Se = 0; SO_P_Cd = -0.316512768018; SO_P_Se = 0.0788620050913; SO_S_Cd = 0; SO_S_Se = 0; V_D_D_Delta_Cd_Se = -1.48640754646; V_D_D_Delta_Se_Cd = -1.48640754646; V_D_D_Pi_Cd_Se = 1.66745479891; V_D_D_Pi_Se_Cd = 1.66745479891; V_D_D_Sigma_Cd_Se = 0.132872873094; V_D_D_Sigma_Se_Cd = 0.132872873094; V_D_P_Pi_Cd_Se = 1.44062840773; V_D_P_Pi_Se_Cd = 1.18691556733; V_D_P_Sigma_Cd_Se = -1.52676146721; V_D_P_Sigma_Se_Cd = -1.70365427257; V_D_S_Sigma_Cd_Se = -1.50074839406; V_D_S_Sigma_Se_Cd = -3.11380237582; V_D_Sstar_Sigma_Cd_Se = -0.453659384676; V_D_Sstar_Sigma_Se_Cd = -0.704628300582; V_P_D_Pi_Cd_Se = 1.18691556733; V_P_D_Pi_Se_Cd = 1.44062840773; V_P_D_Sigma_Cd_Se = -1.70365427257; V_P_D_Sigma_Se_Cd = -1.52676146721; V_P_P_Pi_Cd_Se = -0.76694177338; V_P_P_Pi_Se_Cd = -0.76694177338; V_P_P_Sigma_Cd_Se = 4.44884895376; V_P_P_Sigma_Se_Cd = 4.44884895376; V_P_S_Sigma_Cd_Se = 3.68928524289; V_P_S_Sigma_Se_Cd = 2.04968856353; V_P_Sstar_Sigma_Cd_Se = 2.17740306524; V_P_Sstar_Sigma_Se_Cd = 2.26979345127; V_S_D_Sigma_Cd_Se = -3.11380237582; V_S_D_Sigma_Se_Cd = -1.50074839406; V_S_P_Sigma_Cd_Se = 2.04968856353; V_S_P_Sigma_Se_Cd = 3.68928524289; V_S_S_Sigma_Cd_Se = -1.9947951745; V_S_S_Sigma_Se_Cd = -1.9947951745; V_S_Sstar_Sigma_Cd_Se = -1.67063457945; V_S_Sstar_Sigma_Se_Cd = -0.391910323754; V_Sstar_D_Sigma_Cd_Se = -0.704628300582; V_Sstar_D_Sigma_Se_Cd = -0.453659384676; V_Sstar_P_Sigma_Cd_Se = 2.26979345127; V_Sstar_P_Sigma_Se_Cd = 2.17740306524; V_Sstar_S_Sigma_Cd_Se = -0.391910323754; V_Sstar_S_Sigma_Se_Cd = -1.67063457945; V_Sstar_Sstar_Sigma_Cd_Se = -3.45710431649; V_Sstar_Sstar_Sigma_Se_Cd = -3.45710431649; } } } } } group CdTe { group Lattice { a_lattice = 0.648; crystal_structure = "zincblende"; cation = "Cd"; anion = "Te"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Cd = 13.9865439764; E_Dx2~y2_Te = 18.7739486766; E_Dxy_Cd = 13.9865439764; E_Dxy_Te = 18.7739486766; E_Dxz_Cd = 13.9865439764; E_Dxz_Te = 18.7739486766; E_Dyz_Cd = 13.9865439764; E_Dyz_Te = 18.7739486766; E_Dz2_Cd = 13.9865439764; E_Dz2_Te = 18.7739486766; E_Px_Cd = 7.36193398333; E_Px_Te = 5.83667535568; E_Py_Cd = 7.36193398333; E_Py_Te = 5.83667535568; E_Pz_Cd = 7.36193398333; E_Pz_Te = 5.83667535568; E_S_Cd = 3.09052936252; E_S_Te = -4.80934788182; E_Sstar_Cd = 27.1057932079; E_Sstar_Te = 14.053302123; SO_D_Cd = 0; SO_D_Te = 0; SO_P_Cd = 0.103530410345; SO_P_Te = 0.267546321079; SO_S_Cd = 0; SO_S_Te = 0; V_D_D_Delta_Cd_Te = -1.2022127209; V_D_D_Delta_Te_Cd = -1.2022127209; V_D_D_Pi_Cd_Te = 2.34520636567; V_D_D_Pi_Te_Cd = 2.34520636567; V_D_D_Sigma_Cd_Te = -2.35540384908; V_D_D_Sigma_Te_Cd = -2.35540384908; V_D_P_Pi_Cd_Te = 1.31593094662; V_D_P_Pi_Te_Cd = 2.14761553823; V_D_P_Sigma_Cd_Te = -0.422310869784; V_D_P_Sigma_Te_Cd = -2.67241933759; V_D_S_Sigma_Cd_Te = -1.17274823497; V_D_S_Sigma_Te_Cd = -2.97791079289; V_D_Sstar_Sigma_Cd_Te = 0.0408287034623; V_D_Sstar_Sigma_Te_Cd = -0.821459933445; V_P_D_Pi_Cd_Te = 2.14761553823; V_P_D_Pi_Te_Cd = 1.31593094662; V_P_D_Sigma_Cd_Te = -2.67241933759; V_P_D_Sigma_Te_Cd = -0.422310869784; V_P_P_Pi_Cd_Te = -1.01509515979; V_P_P_Pi_Te_Cd = -1.01509515979; V_P_P_Sigma_Cd_Te = 4.0193210188; V_P_P_Sigma_Te_Cd = 4.0193210188; V_P_S_Sigma_Cd_Te = 3.5791705635; V_P_S_Sigma_Te_Cd = 2.17011755768; V_P_Sstar_Sigma_Cd_Te = 2.41911975999; V_P_Sstar_Sigma_Te_Cd = 2.42872186943; V_S_D_Sigma_Cd_Te = -2.97791079289; V_S_D_Sigma_Te_Cd = -1.17274823497; V_S_P_Sigma_Cd_Te = 2.17011755768; V_S_P_Sigma_Te_Cd = 3.5791705635; V_S_S_Sigma_Cd_Te = -1.86645132986; V_S_S_Sigma_Te_Cd = -1.86645132986; V_S_Sstar_Sigma_Cd_Te = -1.70614449527; V_S_Sstar_Sigma_Te_Cd = -0.652610945103; V_Sstar_D_Sigma_Cd_Te = -0.821459933445; V_Sstar_D_Sigma_Te_Cd = 0.0408287034623; V_Sstar_P_Sigma_Cd_Te = 2.42872186943; V_Sstar_P_Sigma_Te_Cd = 2.41911975999; V_Sstar_S_Sigma_Cd_Te = -0.652610945103; V_Sstar_S_Sigma_Te_Cd = -1.70614449527; V_Sstar_Sstar_Sigma_Cd_Te = -2.84540633992; V_Sstar_Sstar_Sigma_Te_Cd = -2.84540633992; } } } } } group HgS { group Lattice { a_lattice = 0.585; crystal_structure = "zincblende"; cation = "Hg"; anion = "S"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Hg = 15.1802311141; E_Dx2~y2_S = 19.1597759872; E_Dxy_Hg = 15.1802311141; E_Dxy_S = 19.1597759872; E_Dxz_Hg = 15.1802311141; E_Dxz_S = 19.1597759872; E_Dyz_Hg = 15.1802311141; E_Dyz_S = 19.1597759872; E_Dz2_Hg = 15.1802311141; E_Dz2_S = 19.1597759872; E_Px_Hg = 5.5244342002; E_Px_S = 7.15873988608; E_Py_Hg = 5.5244342002; E_Py_S = 7.15873988608; E_Pz_Hg = 5.5244342002; E_Pz_S = 7.15873988608; E_S_Hg = 0.867207430698; E_S_S = -8.02741788077; E_Sstar_Hg = 50.6763256834; E_Sstar_S = 13.0477392952; SO_D_Hg = 0; SO_D_S = 0; SO_P_Hg = -0.297341744329; SO_P_S = 0.0831522868732; SO_S_Hg = 0; SO_S_S = 0; V_D_D_Delta_Hg_S = -1.99753048307; V_D_D_Delta_S_Hg = -1.99753048307; V_D_D_Pi_Hg_S = 1.7160243263; V_D_D_Pi_S_Hg = 1.7160243263; V_D_D_Sigma_Hg_S = 0.121983937971; V_D_D_Sigma_S_Hg = 0.121983937971; V_D_P_Pi_Hg_S = 1.46209225084; V_D_P_Pi_S_Hg = 1.34312698713; V_D_P_Sigma_Hg_S = -1.42850359014; V_D_P_Sigma_S_Hg = -1.26031367031; V_D_S_Sigma_Hg_S = -1.17788321575; V_D_S_Sigma_S_Hg = -2.81748631108; V_D_Sstar_Sigma_Hg_S = -0.506044980448; V_D_Sstar_Sigma_S_Hg = -0.599491919823; V_P_D_Pi_Hg_S = 1.34312698713; V_P_D_Pi_S_Hg = 1.46209225084; V_P_D_Sigma_Hg_S = -1.26031367031; V_P_D_Sigma_S_Hg = -1.42850359014; V_P_P_Pi_Hg_S = -0.846435649625; V_P_P_Pi_S_Hg = -0.846435649625; V_P_P_Sigma_Hg_S = 4.4390458572; V_P_P_Sigma_S_Hg = 4.4390458572; V_P_S_Sigma_Hg_S = 3.52794395176; V_P_S_Sigma_S_Hg = 2.20239912204; V_P_Sstar_Sigma_Hg_S = 2.03631079324; V_P_Sstar_Sigma_S_Hg = 3.45153893492; V_S_D_Sigma_Hg_S = -2.81748631108; V_S_D_Sigma_S_Hg = -1.17788321575; V_S_P_Sigma_Hg_S = 2.20239912204; V_S_P_Sigma_S_Hg = 3.52794395176; V_S_S_Sigma_Hg_S = -1.92953080781; V_S_S_Sigma_S_Hg = -1.92953080781; V_S_Sstar_Sigma_Hg_S = -1.59498816497; V_S_Sstar_Sigma_S_Hg = -0.382858443581; V_Sstar_D_Sigma_Hg_S = -0.599491919823; V_Sstar_D_Sigma_S_Hg = -0.506044980448; V_Sstar_P_Sigma_Hg_S = 3.45153893492; V_Sstar_P_Sigma_S_Hg = 2.03631079324; V_Sstar_S_Sigma_Hg_S = -0.382858443581; V_Sstar_S_Sigma_S_Hg = -1.59498816497; V_Sstar_Sstar_Sigma_Hg_S = -3.20927215849; V_Sstar_Sstar_Sigma_S_Hg = -3.20927215849; } } } } } group HgSe { group Lattice { a_lattice = 0.6085; crystal_structure = "zincblende"; cation = "Hg"; anion = "Se"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Hg = 13.4114041008; E_Dx2~y2_Se = 14.4406380188; E_Dxy_Hg = 13.4114041008; E_Dxy_Se = 14.4406380188; E_Dxz_Hg = 13.4114041008; E_Dxz_Se = 14.4406380188; E_Dyz_Hg = 13.4114041008; E_Dyz_Se = 14.4406380188; E_Dz2_Hg = 13.4114041008; E_Dz2_Se = 14.4406380188; E_Px_Hg = 5.10277200951; E_Px_Se = 5.01800687053; E_Py_Hg = 5.10277200951; E_Py_Se = 5.01800687053; E_Pz_Hg = 5.10277200951; E_Pz_Se = 5.01800687053; E_S_Hg = 1.0014984675; E_S_Se = -6.79004799955; E_Sstar_Hg = 33.9932791877; E_Sstar_Se = 15.4135404915; SO_D_Hg = 0; SO_D_Se = 0; SO_P_Hg = 0.210194496069; SO_P_Se = 0.457493130747; SO_S_Hg = 0; SO_S_Se = 0; V_D_D_Delta_Hg_Se = -1.56222707909; V_D_D_Delta_Se_Hg = -1.56222707909; V_D_D_Pi_Hg_Se = 1.69271220529; V_D_D_Pi_Se_Hg = 1.69271220529; V_D_D_Sigma_Hg_Se = -1.13091440233; V_D_D_Sigma_Se_Hg = -1.13091440233; V_D_P_Pi_Hg_Se = 1.28486687291; V_D_P_Pi_Se_Hg = 1.33592470205; V_D_P_Sigma_Hg_Se = -0.684765094252; V_D_P_Sigma_Se_Hg = -2.06191968408; V_D_S_Sigma_Hg_Se = -2.05454532751; V_D_S_Sigma_Se_Hg = -3.03259039851; V_D_Sstar_Sigma_Hg_Se = -0.0788705739935; V_D_Sstar_Sigma_Se_Hg = -1.83876764143; V_P_D_Pi_Hg_Se = 1.33592470205; V_P_D_Pi_Se_Hg = 1.28486687291; V_P_D_Sigma_Hg_Se = -2.06191968408; V_P_D_Sigma_Se_Hg = -0.684765094252; V_P_P_Pi_Hg_Se = -1.02652508069; V_P_P_Pi_Se_Hg = -1.02652508069; V_P_P_Sigma_Hg_Se = 3.82525948051; V_P_P_Sigma_Se_Hg = 3.82525948051; V_P_S_Sigma_Hg_Se = 3.16654867747; V_P_S_Sigma_Se_Hg = 2.18851513928; V_P_Sstar_Sigma_Hg_Se = 1.87427520426; V_P_Sstar_Sigma_Se_Hg = 2.51311686386; V_S_D_Sigma_Hg_Se = -3.03259039851; V_S_D_Sigma_Se_Hg = -2.05454532751; V_S_P_Sigma_Hg_Se = 2.18851513928; V_S_P_Sigma_Se_Hg = 3.16654867747; V_S_S_Sigma_Hg_Se = -1.81746535293; V_S_S_Sigma_Se_Hg = -1.81746535293; V_S_Sstar_Sigma_Hg_Se = -1.5575259568; V_S_Sstar_Sigma_Se_Hg = -0.762443221317; V_Sstar_D_Sigma_Hg_Se = -1.83876764143; V_Sstar_D_Sigma_Se_Hg = -0.0788705739935; V_Sstar_P_Sigma_Hg_Se = 2.51311686386; V_Sstar_P_Sigma_Se_Hg = 1.87427520426; V_Sstar_S_Sigma_Hg_Se = -0.762443221317; V_Sstar_S_Sigma_Se_Hg = -1.5575259568; V_Sstar_Sstar_Sigma_Hg_Se = -3.84885736333; V_Sstar_Sstar_Sigma_Se_Hg = -3.84885736333; } } } } } group HgTe { group Lattice { a_lattice = 0.6453; crystal_structure = "zincblende"; cation = "Hg"; anion = "Te"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Hg = 14.9152845652; E_Dx2~y2_Te = 16.2333015789; E_Dxy_Hg = 14.9152845652; E_Dxy_Te = 16.2333015789; E_Dxz_Hg = 14.9152845652; E_Dxz_Te = 16.2333015789; E_Dyz_Hg = 14.9152845652; E_Dyz_Te = 16.2333015789; E_Dz2_Hg = 14.9152845652; E_Dz2_Te = 16.2333015789; E_Px_Hg = 6.52170618796; E_Px_Te = 6.633068931; E_Py_Hg = 6.52170618796; E_Py_Te = 6.633068931; E_Pz_Hg = 6.52170618796; E_Pz_Te = 6.633068931; E_S_Hg = 2.53300093986; E_S_Te = -5.09670322499; E_Sstar_Hg = 36.0439569939; E_Sstar_Te = 12.9474854794; SO_D_Hg = 0; SO_D_Te = 0; SO_P_Hg = 0.20999542515; SO_P_Te = 0.458350184866; SO_S_Hg = 0; SO_S_Te = 0; V_D_D_Delta_Hg_Te = -1.569183815; V_D_D_Delta_Te_Hg = -1.569183815; V_D_D_Pi_Hg_Te = 1.69648179742; V_D_D_Pi_Te_Hg = 1.69648179742; V_D_D_Sigma_Hg_Te = -1.13482452554; V_D_D_Sigma_Te_Hg = -1.13482452554; V_D_P_Pi_Hg_Te = 1.28093982072; V_D_P_Pi_Te_Hg = 1.35828068483; V_D_P_Sigma_Hg_Te = -0.688232916938; V_D_P_Sigma_Te_Hg = -1.94527257966; V_D_S_Sigma_Hg_Te = -2.07510411044; V_D_S_Sigma_Te_Hg = -3.04004649774; V_D_Sstar_Sigma_Hg_Te = -0.0788003170582; V_D_Sstar_Sigma_Te_Hg = -1.87286069456; V_P_D_Pi_Hg_Te = 1.35828068483; V_P_D_Pi_Te_Hg = 1.28093982072; V_P_D_Sigma_Hg_Te = -1.94527257966; V_P_D_Sigma_Te_Hg = -0.688232916938; V_P_P_Pi_Hg_Te = -1.01463756648; V_P_P_Pi_Te_Hg = -1.01463756648; V_P_P_Sigma_Hg_Te = 3.77129274972; V_P_P_Sigma_Te_Hg = 3.77129274972; V_P_S_Sigma_Hg_Te = 3.08331683113; V_P_S_Sigma_Te_Hg = 2.199825485; V_P_Sstar_Sigma_Hg_Te = 1.89862723783; V_P_Sstar_Sigma_Te_Hg = 2.50830413838; V_S_D_Sigma_Hg_Te = -3.04004649774; V_S_D_Sigma_Te_Hg = -2.07510411044; V_S_P_Sigma_Hg_Te = 2.199825485; V_S_P_Sigma_Te_Hg = 3.08331683113; V_S_S_Sigma_Hg_Te = -1.79766339147; V_S_S_Sigma_Te_Hg = -1.79766339147; V_S_Sstar_Sigma_Hg_Te = -1.52118047062; V_S_Sstar_Sigma_Te_Hg = -0.781231139592; V_Sstar_D_Sigma_Hg_Te = -1.87286069456; V_Sstar_D_Sigma_Te_Hg = -0.0788003170582; V_Sstar_P_Sigma_Hg_Te = 2.50830413838; V_Sstar_P_Sigma_Te_Hg = 1.89862723783; V_Sstar_S_Sigma_Hg_Te = -0.781231139592; V_Sstar_S_Sigma_Te_Hg = -1.52118047062; V_Sstar_Sstar_Sigma_Hg_Te = -3.77505985381; V_Sstar_Sstar_Sigma_Te_Hg = -3.77505985381; } } } } } group ZnS { group Lattice { a_lattice = 0.541; crystal_structure = "zincblende"; cation = "Zn"; anion = "S"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_S = 18.0069770814; E_Dx2~y2_Zn = 17.2832872136; E_Dxy_S = 18.0069770814; E_Dxy_Zn = 17.2832872136; E_Dxz_S = 18.0069770814; E_Dxz_Zn = 17.2832872136; E_Dyz_S = 18.0069770814; E_Dyz_Zn = 17.2832872136; E_Dz2_S = 18.0069770814; E_Dz2_Zn = 17.2832872136; E_Px_S = 9.43950804286; E_Px_Zn = 4.84758378012; E_Py_S = 9.43950804286; E_Py_Zn = 4.84758378012; E_Pz_S = 9.43950804286; E_Pz_Zn = 4.84758378012; E_S_S = -5.21565328857; E_S_Zn = 0.803591975031; E_Sstar_S = 16.1995661285; E_Sstar_Zn = 40.5917387425; SO_D_S = 0; SO_D_Zn = 0; SO_P_S = 0.185383242553; SO_P_Zn = -0.0145292908098; SO_S_S = 0; SO_S_Zn = 0; V_D_D_Delta_S_Zn = -1.85184995204; V_D_D_Delta_Zn_S = -1.85184995204; V_D_D_Pi_S_Zn = 1.9406850883; V_D_D_Pi_Zn_S = 1.9406850883; V_D_D_Sigma_S_Zn = -0.237494041697; V_D_D_Sigma_Zn_S = -0.237494041697; V_D_P_Pi_S_Zn = 1.41920764435; V_D_P_Pi_Zn_S = 1.90947258401; V_D_P_Sigma_S_Zn = -1.53909905156; V_D_P_Sigma_Zn_S = -1.80284817112; V_D_S_Sigma_S_Zn = -2.45117720761; V_D_S_Sigma_Zn_S = -2.27671121948; V_D_Sstar_Sigma_S_Zn = 1.08257132598; V_D_Sstar_Sigma_Zn_S = -0.623218814453; V_P_D_Pi_S_Zn = 1.90947258401; V_P_D_Pi_Zn_S = 1.41920764435; V_P_D_Sigma_S_Zn = -1.80284817112; V_P_D_Sigma_Zn_S = -1.53909905156; V_P_P_Pi_S_Zn = -0.97180004303; V_P_P_Pi_Zn_S = -0.97180004303; V_P_P_Sigma_S_Zn = 4.80172322895; V_P_P_Sigma_Zn_S = 4.80172322895; V_P_S_Sigma_S_Zn = 2.50997643705; V_P_S_Sigma_Zn_S = 3.99296325532; V_P_Sstar_Sigma_S_Zn = 3.9265931566; V_P_Sstar_Sigma_Zn_S = 1.46087281697; V_S_D_Sigma_S_Zn = -2.27671121948; V_S_D_Sigma_Zn_S = -2.45117720761; V_S_P_Sigma_S_Zn = 3.99296325532; V_S_P_Sigma_Zn_S = 2.50997643705; V_S_S_Sigma_S_Zn = -2.45071950113; V_S_S_Sigma_Zn_S = -2.45071950113; V_S_Sstar_Sigma_S_Zn = -0.00194118628403; V_S_Sstar_Sigma_Zn_S = -1.57280829616; V_Sstar_D_Sigma_S_Zn = -0.623218814453; V_Sstar_D_Sigma_Zn_S = 1.08257132598; V_Sstar_P_Sigma_S_Zn = 1.46087281697; V_Sstar_P_Sigma_Zn_S = 3.9265931566; V_Sstar_S_Sigma_S_Zn = -1.57280829616; V_Sstar_S_Sigma_Zn_S = -0.00194118628403; V_Sstar_Sstar_Sigma_S_Zn = -3.29165142576; V_Sstar_Sstar_Sigma_Zn_S = -3.29165142576; } } } } } group ZnSe { group Lattice { a_lattice = 0.567; crystal_structure = "zincblende"; cation = "Zn"; anion = "Se"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Se = 17.5969640885; E_Dx2~y2_Zn = 16.5272626328; E_Dxy_Se = 17.5969640885; E_Dxy_Zn = 16.5272626328; E_Dxz_Se = 17.5969640885; E_Dxz_Zn = 16.5272626328; E_Dyz_Se = 17.5969640885; E_Dyz_Zn = 16.5272626328; E_Dz2_Se = 17.5969640885; E_Dz2_Zn = 16.5272626328; E_Px_Se = 6.12266692004; E_Px_Zn = 7.36008475081; E_Py_Se = 6.12266692004; E_Py_Zn = 7.36008475081; E_Pz_Se = 6.12266692004; E_Pz_Zn = 7.36008475081; E_S_Se = -5.89296023408; E_S_Zn = 4.3996195239; E_Sstar_Se = 14.7840239698; E_Sstar_Zn = 29.3883459669; SO_D_Se = 0; SO_D_Zn = 0; SO_P_Se = -0.0255033442812; SO_P_Zn = -0.000116468026771; SO_S_Se = 0; SO_S_Zn = 0; V_D_D_Delta_Se_Zn = -2.26206414892; V_D_D_Delta_Zn_Se = -2.26206414892; V_D_D_Pi_Se_Zn = 2.4034090375; V_D_D_Pi_Zn_Se = 2.4034090375; V_D_D_Sigma_Se_Zn = -0.855279661237; V_D_D_Sigma_Zn_Se = -0.855279661237; V_D_P_Pi_Se_Zn = 2.09737175271; V_D_P_Pi_Zn_Se = 1.09068543977; V_D_P_Sigma_Se_Zn = -3.33430112808; V_D_P_Sigma_Zn_Se = -0.2772320752; V_D_S_Sigma_Se_Zn = -4.37540126633; V_D_S_Sigma_Zn_Se = -1.89251365012; V_D_Sstar_Sigma_Se_Zn = 1.16151631477; V_D_Sstar_Sigma_Zn_Se = 0.420837665358; V_P_D_Pi_Se_Zn = 1.09068543977; V_P_D_Pi_Zn_Se = 2.09737175271; V_P_D_Sigma_Se_Zn = -0.2772320752; V_P_D_Sigma_Zn_Se = -3.33430112808; V_P_P_Pi_Se_Zn = -1.11985905175; V_P_P_Pi_Zn_Se = -1.11985905175; V_P_P_Sigma_Se_Zn = 4.8078537609; V_P_P_Sigma_Zn_Se = 4.8078537609; V_P_S_Sigma_Se_Zn = 2.74994015274; V_P_S_Sigma_Zn_Se = 4.43996382401; V_P_Sstar_Sigma_Se_Zn = 0.98453269253; V_P_Sstar_Sigma_Zn_Se = 2.51536774901; V_S_D_Sigma_Se_Zn = -1.89251365012; V_S_D_Sigma_Zn_Se = -4.37540126633; V_S_P_Sigma_Se_Zn = 4.43996382401; V_S_P_Sigma_Zn_Se = 2.74994015274; V_S_S_Sigma_Se_Zn = -2.12525532744; V_S_S_Sigma_Zn_Se = -2.12525532744; V_S_Sstar_Sigma_Se_Zn = -1.81218246758; V_S_Sstar_Sigma_Zn_Se = -2.21123791195; V_Sstar_D_Sigma_Se_Zn = 0.420837665358; V_Sstar_D_Sigma_Zn_Se = 1.16151631477; V_Sstar_P_Sigma_Se_Zn = 2.51536774901; V_Sstar_P_Sigma_Zn_Se = 0.98453269253; V_Sstar_S_Sigma_Se_Zn = -2.21123791195; V_Sstar_S_Sigma_Zn_Se = -1.81218246758; V_Sstar_Sstar_Sigma_Se_Zn = -3.70967237436; V_Sstar_Sstar_Sigma_Zn_Se = -3.70967237436; } } } } } group ZnTe { group Lattice { a_lattice = 0.610; crystal_structure = "zincblende"; cation = "Zn"; anion = "Te"; } group Bands{ group TB { group sp3d5sstar { param_set = YWang; group YWang{ E_Dx2~y2_Te = 17.7886988977; E_Dx2~y2_Zn = 15.7996344455; E_Dxy_Te = 17.7886988977; E_Dxy_Zn = 15.7996344455; E_Dxz_Te = 17.7886988977; E_Dxz_Zn = 15.7996344455; E_Dyz_Te = 17.7886988977; E_Dyz_Zn = 15.7996344455; E_Dz2_Te = 17.7886988977; E_Dz2_Zn = 15.7996344455; E_Px_Te = 6.26619272533; E_Px_Zn = 9.25754123118; E_Py_Te = 6.26619272533; E_Py_Zn = 9.25754123118; E_Pz_Te = 6.26619272533; E_Pz_Zn = 9.25754123118; E_S_Te = -3.90613325564; E_S_Zn = 3.04811399674; E_Sstar_Te = 17.9566290241; E_Sstar_Zn = 27.7073193887; SO_D_Te = 0; SO_D_Zn = 0; SO_P_Te = 0.263671035303; SO_P_Zn = -0.012907375986; SO_S_Te = 0; SO_S_Zn = 0; V_D_D_Delta_Te_Zn = -1.43134170704; V_D_D_Delta_Zn_Te = -1.43134170704; V_D_D_Pi_Te_Zn = 2.3875337583; V_D_D_Pi_Zn_Te = 2.3875337583; V_D_D_Sigma_Te_Zn = -2.27619106491; V_D_D_Sigma_Zn_Te = -2.27619106491; V_D_P_Pi_Te_Zn = 2.1227027347; V_D_P_Pi_Zn_Te = 1.65934527375; V_D_P_Sigma_Te_Zn = -2.56557725464; V_D_P_Sigma_Zn_Te = -0.479339794689; V_D_S_Sigma_Te_Zn = -2.53380052454; V_D_S_Sigma_Zn_Te = -1.8932020361; V_D_Sstar_Sigma_Te_Zn = 0.93201929066; V_D_Sstar_Sigma_Zn_Te = 0.0749093726021; V_P_D_Pi_Te_Zn = 1.65934527375; V_P_D_Pi_Zn_Te = 2.1227027347; V_P_D_Sigma_Te_Zn = -0.479339794689; V_P_D_Sigma_Zn_Te = -2.56557725464; V_P_P_Pi_Te_Zn = -1.19979578278; V_P_P_Pi_Zn_Te = -1.19979578278; V_P_P_Sigma_Te_Zn = 4.3358987945; V_P_P_Sigma_Zn_Te = 4.3358987945; V_P_S_Sigma_Te_Zn = 2.54376309649; V_P_S_Sigma_Zn_Te = 3.57307694011; V_P_Sstar_Sigma_Te_Zn = 1.05393110971; V_P_Sstar_Sigma_Zn_Te = 2.50814222638; V_S_D_Sigma_Te_Zn = -1.8932020361; V_S_D_Sigma_Zn_Te = -2.53380052454; V_S_P_Sigma_Te_Zn = 3.57307694011; V_S_P_Sigma_Zn_Te = 2.54376309649; V_S_S_Sigma_Te_Zn = -1.99096858932; V_S_S_Sigma_Zn_Te = -1.99096858932; V_S_Sstar_Sigma_Te_Zn = -0.706052870228; V_S_Sstar_Sigma_Zn_Te = -1.80489894258; V_Sstar_D_Sigma_Te_Zn = 0.0749093726021; V_Sstar_D_Sigma_Zn_Te = 0.93201929066; V_Sstar_P_Sigma_Te_Zn = 2.50814222638; V_Sstar_P_Sigma_Zn_Te = 1.05393110971; V_Sstar_S_Sigma_Te_Zn = -1.80489894258; V_Sstar_S_Sigma_Zn_Te = -0.706052870228; V_Sstar_Sstar_Sigma_Te_Zn = -3.1801033416; V_Sstar_Sstar_Sigma_Zn_Te = -3.1801033416; } } } } } group He { atomic_number = 2; name = "Helium"; } group Li { atomic_number = 3; name = "Lithium"; } group Be { atomic_number = 4; name = "Beryllium"; } group B { atomic_number = 5; name = "Boron"; } group C { atomic_number = 6; name = "Carbon"; } group N { atomic_number = 7; name = "Nitrogen"; } group O { atomic_number = 8; name = "Oxygen"; } group O1 { //atomic_number = 8; name = "Oxygen1"; type = "oxide1"; group Lattice { a_lattice = 0.683; element = O1; crystal_structure = "diamond"; } } group O2 { //atomic_number = 8; name = "Oxygen2"; type = "oxide2"; group Lattice { a_lattice = 0.683; element = O2; crystal_structure = "diamond"; } } group O3 { //atomic_number = 8; name = "Oxygen3"; type = "oxide3"; group Lattice { a_lattice = 0.683; element = O3; crystal_structure = "diamond"; } } group F { atomic_number = 9; name = "Fluorine"; } group Ne { atomic_number = 10; name = "Neon"; } group Na { atomic_number = 11; name = "Sodium"; } group Mg { atomic_number = 12; name = "Magnesium"; } group P { atomic_number = 15; name = "Phosphorus"; group TightBindingChemicalBonds { Al = AlP; Ga = GaP; In = InP; } } group S { atomic_number = 16; name = "Sulphur"; } group Cl { atomic_number = 17; name = "Chlorine"; } group Ar { atomic_number = 18; name = "Argon"; } group K { atomic_number = 19; name = "Potassium"; } group Ca { atomic_number = 20; name = "Calcium"; } group Sc { atomic_number = 21; name = "Scandium"; } group Ti { atomic_number = 22; name = "Titanium"; } group V { atomic_number = 23; name = "Vanadium"; } group Cr { atomic_number = 24; name = "Chromium"; } group Mn { atomic_number = 25; name = "Manganese"; } group Fe { atomic_number = 26; name = "Iron"; } group Co { atomic_number = 27; name = "Cobalt"; } group Ni { atomic_number = 28; name = "Nickel"; } group Zn { atomic_number = 30; name = "Zinc"; } group Ga { atomic_number = 31; name = "Gallium"; group TightBindingChemicalBonds { P = GaP; As = GaAs; Sb = GaSb; } } group As { atomic_number = 33; name = "Arsenic"; group TightBindingChemicalBonds { Al = AlAs; Ga = GaAs; In = InAs; } } group Se { atomic_number = 34; name = "Selenium"; } group Br { atomic_number = 35; name = "Bromine"; } group Kr { atomic_number = 36; name = "Krypton"; } group Rb { atomic_number = 37; name = "Rubidium"; } group Sr { atomic_number = 38; name = "Strontium"; } group Y { atomic_number = 39; name = "Yttrium"; } group Zr { atomic_number = 40; name = "Zirkonium"; } group Nb { atomic_number = 41; name = "Niobium"; } group Mo { atomic_number = 42; name = "Molybdaenum"; } group Tc { atomic_number = 43; name = "Technetium"; } group Ru { atomic_number = 44; name = "Ruthenium"; } group Rh { atomic_number = 45; name = "Rhodium"; } group Pd { atomic_number = 46; name = "Palladium"; } group Cd { atomic_number = 48; name = "Cadmium"; } group In { atomic_number = 49; name = "Indium"; group TightBindingChemicalBonds { P = InP; As = InAs; Sb = InSb; } } group Sn { atomic_number = 50; name = "Tin"; } group Sb { atomic_number = 51; name = "Antimony"; group TightBindingChemicalBonds { Al = AlSb; Ga = GaSb; In = InSb; } } group Te { atomic_number = 52; name = "Tellurium"; } group I { atomic_number = 53; name = "Iodine"; } group Xe { atomic_number = 54; name = "Xenon"; } group Cs { atomic_number = 55; name = "Cesium"; } group Ba { atomic_number = 56; name = "Barium"; } group La { atomic_number = 57; name = "Lanthanum"; } group Ce { atomic_number = 58; name = "Cerium"; } group Pr { atomic_number = 59; name = "Praseodymium"; } group Nd { atomic_number = 60; name = "Neodymium"; } group Pm { atomic_number = 61; name = "Promethium"; } group Sm { atomic_number = 62; name = "Samarium"; } group Eu { atomic_number = 63; name = "Europium"; } group Gd { atomic_number = 64; name = "Gadolinium"; } group Tb { atomic_number = 65; name = "Terbium"; } group Dy { atomic_number = 66; name = "Dysprosium"; } group Ho { atomic_number = 67; name = "Holmium"; } group Er { atomic_number = 68; name = "Erbium"; } group Tm { atomic_number = 69; name = "Thulium"; } group Yb { atomic_number = 70; name = "Ytterbium"; } group Lu { atomic_number = 71; name = "Lutetium"; } group Hf { atomic_number = 72; name = "Hafnium"; } group Ta { atomic_number = 73; name = "Tantalum"; } group Re { atomic_number = 75; name = "Rhenium"; } group Os { atomic_number = 76; name = "Osmium"; } group Ir { atomic_number = 77; name = "Iridium"; } group Pt { atomic_number = 78; name = "Platinum"; } group Hg { atomic_number = 80; name = "Hydrargyrum"; } group Tl { atomic_number = 81; name = "Thallium"; } group Pb { atomic_number = 82; name = "Lead"; } group Bi { atomic_number = 83; name = "Bismuth"; } group Po { atomic_number = 84; name = "Polonium"; } group At { atomic_number = 85; name = "Astatine"; } group Rn { atomic_number = 86; name = "Radon"; } group Fr { atomic_number = 87; name = "Francium"; } group Ra { atomic_number = 88; name = "Radium"; } group Ac { atomic_number = 89; name = "Actinium"; } group Th { atomic_number = 90; name = "Thorium"; } group Pa { atomic_number = 91; name = "Protactinium"; } group U { atomic_number = 92; name = "Uranium"; } group Np { atomic_number = 93; name = "Neptunium"; } group Pu { atomic_number = 94; name = "Plutonium"; } group Am { atomic_number = 95; name = "Americium"; } group Cm { atomic_number = 96; name = "Curium"; } group Bk { atomic_number = 97; name = "Berkelium"; } group Cf { atomic_number = 98; name = "Californium"; } group Es { atomic_number = 99; name = "Einsteinium"; } group Fm { atomic_number = 100; name = "Fermium"; } group Md { atomic_number = 101; name = "Mendelevium"; } group No { atomic_number = 102; name = "Nobelium"; } group Lr { atomic_number = 103; name = "Lawrencium"; } group Rf { atomic_number = 104; name = "Rutherfordium"; } group Db { atomic_number = 105; name = "Dubnium"; } group Sg { atomic_number = 106; name = "Seaborgium"; } group Bh { atomic_number = 107; name = "Bohrium"; } group Hs { atomic_number = 108; name = "Hassium"; } group Mt { atomic_number = 109; name = "Meitnerium"; } group Ds { atomic_number = 110; name = "Ununnilium"; } group Rg { atomic_number = 111; name = "Unununium"; } group Uub { atomic_number = 112; name = "Ununbium"; } group Uut { atomic_number = 113; name = "Ununtrium"; } group Uuq { atomic_number = 114; name = "Ununquadium"; } group Uup { atomic_number = 115; name = "Ununpentium"; } group Uuh { atomic_number = 116; name = "Ununhexium"; } group Uuo { atomic_number = 118; name = "Ununoctium"; } ///////////////////////////////////// // END OF NEMO 5 MATERIAL DATABASE // /////////////////////////////////////