Tags: tool:ABINIT

Description

The ABINIT tool is used to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using pseudopotentials and a planewave basis. ABINIT also can optimize the geometry according to the DFT forces and stresses, or perform molecular dynamics simulation using these forces, or generate dynamical matrices, Born effective charges, and dielectric tensors.

For more information on or to run this tool, click here.

All Categories (1-20 of 33)

  1. Pre-Loaded Silicon Bandstructure not correct?

    Closed | Responses: 0

    Why is it that when I run the pre-loaded silicon band structure abinit file the band structure for silicon has too small of a band gap?

    The simulation shows a band gap of...

    http://nanohub.org/answers/question/1713

  2. “All sites listed as possible execution hosts are out of service.”

    Closed | Responses: 1

    I am trying to run ABINIT, but when I go to simulate the program I get an error saying that "All sites listed as possible execution hosts are out of service". I have also tried to run...

    http://nanohub.org/answers/question/1689

  3. Hello, how we define the different zones (intergranular zone, bulk zone, zone between this two)

    Open | Responses: 1

    Hello,
    Please, I would like an answer to my question and sorry for this long letter:
    Well, I construct a supercell of 60 atom of Zr contains two grains oriented with an angle...

    http://nanohub.org/answers/question/1667

  4. As ABINIT update?

    Closed | Responses: 0

    .Version 6.12.3 of ABINIT
    .(MPI version, prepared for a x86_64_linux_gnu4.7 computer)

    .Copyright (C) 1998-2012 ABINIT group .
     ABINIT comes with ABSOLUTELY NO...

    http://nanohub.org/answers/question/1631

  5. I’m running my inputs and they are still queued

    Closed | Responses: 1

    I'm running my inputs and after a day they are still queued

    http://nanohub.org/answers/question/1628

  6. Pls tell me how to switch to GGA pseudos (ixc=11 does not work)?

    Closed | Responses: 1

    I set ixc=11 in the input file, but pseuydos are still LDA. Pls tell me how to switch to GGA pseudos.

    http://nanohub.org/answers/question/1626

  7. Hello, Is that the GGA pseudopotential of Zr is listed (existed) or not (calcul with ABINIT)?

    Open | Responses: 1

    Hello, I did a calculation with ABINIT on the Zr atom but is not working, I suspect that the problem is related to pseudopotential (GGA and LDA). Help...

    http://nanohub.org/answers/question/1613

  8. Is it possible to use pre-calculated data as input?

    Closed | Responses: 1

    Hi

    I wonder if we can upload or use previously calculated data in our storage, such as _WFK, _DEN, _SCR, as part of the input for a new...

    http://nanohub.org/answers/question/1585

  9. Is it allowed to download abinit output files from my storages?

    Closed | Responses: 1

    Hi,

    Is it allowed to download abinit output files in my storage?

    Regards,

    Thanusit

     

    http://nanohub.org/answers/question/1584

  10. Which version of the ABINIT code is implemented now at nanoHUB?

    Closed | Responses: 0

    http://nanohub.org/answers/question/1467

  11. why abinit don’t run

    Closed | Responses: 0

    dear nanohub user’s i try to lunch abinit for more than 1 week but i don’t arrive to do this because a message that there is no combination appear can any one give me a deatils on...

    http://nanohub.org/answers/question/1365

  12. does Abinit support all parralalisme level?

    Closed | Responses: 1

    Dear all i would ask if the nanohub compiled abinit version support all parallalisme levels ( kpoints, band, FFT ..) because i have tried to run my work on 16 cores using paral_kgb 1 and npkbt...

    http://nanohub.org/answers/question/1347

  13. Can I visualize the band structure and density of states of graphene after getting the output file from ABINIT running in Linux

    Closed | Responses: 1

    http://nanohub.org/answers/question/1314

  14. Wavefunction visualization does not seem to work

    Closed | Responses: 1

    I have used this tool in the past as a computational lab and have used the visualization of the wave-functions of benzene as a simple model to demonstrate periodic wave-functions. With the...

    http://nanohub.org/answers/question/1246

  15. density of states

    Closed | Responses: 0

    Hi – I tried to calculate the density of states using “prtdos” and “prtdosm”. From the Abinit manual it seems that “prtdosm” outputs the local DOS in...

    http://nanohub.org/answers/question/1205

  16. changing electron occupation

    Closed | Responses: 1

    I would like to change the electron occupation of the energy bands. I tried the command “occ”, but I couldn’t manage to get it working. Do you have any suggestions? Thanks

    http://nanohub.org/answers/question/1157

  17. GGA only psp for Ce?

    Closed | Responses: 1

    Hello! I ran the calculation with Ce and got a message:

    pspatm: WARNING – Pseudopotential file pspxc= 11, not equal to input ixc= 1. These parameters must agree to get the...

    http://nanohub.org/answers/question/1115

  18. mpi error

    Open | Responses: 1

    Tell me please how to fix this problem: after the start of my comon input file i reeceived message:

    ********* IMPORTANT ~ Please Read **********

    On 10/08/2012 this...

    http://nanohub.org/answers/question/1086

  19. unable to repeat the result of user guide

    Closed | Responses: 0

    Hi,I am a new user of nanohub’s GUI of ABINIT, but I found it unable to repeat the example of benzene, I am wondering if there is any problem with the user guide (like outdated …)...

    http://nanohub.org/answers/question/1051

  20. Hi Iam unable to launch abinit tool please help me.

    Closed | Responses: 1

    http://nanohub.org/answers/question/981