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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 30)

  1. AbInit NanoHub GUI

    Closed | Responses: 1

    Hello everybody, I would like to know if the NanoHub GUI for preparing the

  2. abinit MPI doesnot work

    Open | Responses: 2

    it seems that the abinit MPI does not work. it says that” abinip does not exsist “

  3. 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...

  4. Can ABINIT be used to determine the refractive index of a molecule? If yes, how to get it??

    Closed | Responses: 1

  5. 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

  6. 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

  7. 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...

  8. 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...

  9. Excuse me, why abinit tool doesn’t work with “In” element?

    Closed | Responses: 2

  10. 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...

  11. 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...

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

    Closed | Responses: 1

  13. How to obtain the spin density in Fe crystal bcc?

    Open | Responses: 1

    Where in my input file should I include the option nsppol=2 in order to obtain the spin density for example in Fe-crystalline? Or it is not possible yet on nanoHUB?

  14. how to upload pseudopotential file (pawps)

    Closed | Responses: 1

    Hello! I want to upload a pseudopotential file (paw). Is it possible?

  15. 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

  16. input files

    Closed | Responses: 1

    Hello I am wondering if there is a feature here allow me to use my own abinit input files?

  17. input options

    Closed | Responses: 2

    Hello, Is it possible to save and recall the structural and run simulation options entering the input form of the tool?

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

    Closed | Responses: 1


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




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

    Closed | Responses: 1


    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...

  20. 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..., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.