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Javier Wong

Error running abinit test file

Hello, I was running an abinit test file t46.in at the nanohub, but it has problem launching. It is a test file for generating STM charge density images for aluminium. The input is as follows:


ndtset 3

#GD calculation tolwfr1 1.0d-12

#Features needed for the STM charge density : negative bias, DS2, probe unoccupied states getwfk2 1
prtstm2 1

stmbias2 -2.0 eV # Might have been given in Ha, but the eV units are more common

nstep2 1
tolwfr2 1.0d-6

#Features needed for the STM charge density : positive bias, DS3, probe occupied states getwfk3 1
prtstm3 1

stmbias3 2.0 eV # Might have been given in Ha, but the eV units are more common

nstep3 1
tolwfr3 1.0d-6


#Definition of the unit cell acell 3*7.50559090E+00 # Lattice parameters of bulk aluminum rprim 0.5 -0.5 0.0

  1. 5 0.5 0.0
  2. 0 0.0 3.5

natom 5 # Five atoms per cell: five aluminum layers and some vacuum

#SCF preconditioner iprcel 45

#Definition of occupation numbers occopt 7
tsmear 0.02
nband 15

#Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, taking

  1. into account the symmetry

ngkpt 4 4 1 nshiftk 2
shiftk 0.5 0.0 0.0

  1. 0 0.5 0.0

#Definition of the atom types ntypat 1 # There is only one type of atom znucl 13 # The keyword “znucl” refers to the atomic number of the

  1. possible type(s) of atom. The pseudopotential(s)
  2. mentioned in the “files” file must correspond
  3. to the type(s) of atom. Here, the only type is Aluminum

#Definition of the atoms typat 1 1 1 1 1 # All possible atoms are type 1. xcart 0.0000000000E+00 0.0000000000E+00 -1.9178364109E-01

  1. 0000000000E+00 3.7527954500E+00 3.6406305401E+00
  2. 0000000000E+00 0.0000000000E+00 7.5055909000E+00
  3. 0000000000E+00 3.7527954500E+00 1.1370551260E+01
  4. 0000000000E+00 0.0000000000E+00 1.5202965441E+01

#Exchange-correlation functional ixc 1 # LDA Teter Pade parametrization

#Definition of the planewave basis set ecut 6.0 # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure nstep 15 # Maximal number of SCF cycles # These lines added when defaults were changed (v5.3) to keep the previous, old behaviour

iscf 5
prtden 0

Is is that the abinit installed in nanohub couldn’t generate STM charge density images? Or is there anything I need to change in the input file?

Thanks, Best regards J

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