Tags: tool:ABINIT


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 39)

  1. Do I understand correctly that I will no longer be able to make calculations using the Abinit tool?

    Q&A|Closed | Responses: 2

    Do I understand correctly that I will no longer be able to make calculations using the Abinit tool?


  2. lattice constant of Si

    Q&A|Closed | Responses: 0

    How can we find lattice constant from Si output file?


  3. What is the version of Abinit?

    Q&A|Open | Responses: 0

    I want to know the what is the current version of Abinit inside NanoHub.

    I also want to know if it is possible to upload various files for computation, like pseudopotential files.


  4. How switch to a more recent version of ABINIT?

    Q&A|Open | Responses: 1

    Instead of the usual calculation results, I got it:

      Give name for formatted...


  5. abinit version?

    Q&A|Closed | Responses: 2

    There is a question in the Q&A about what version of abinit is installed.  

    The abstract says:  2.2...


  6. why paw pp are not included in the abinit tool?

    Q&A|Closed | Responses: 1

    Dear abinit tool developper's

    i would ask if it is possible to include paw pseudopotential in the future version, since paw pseudopotentials are now available for abinit and for...


  7. Pre-Loaded Silicon Bandstructure not correct?

    Q&A|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 approximately...


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

    Q&A|Closed | Responses: 3

    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...


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

    Q&A|Open | Responses: 1

    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...


  10. As ABINIT update?

    Q&A|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...


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

    Q&A|Closed | Responses: 1

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


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

    Q&A|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.


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

    Q&A|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...


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

    Q&A|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...


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

    Q&A|Closed | Responses: 1


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





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

    Q&A|Closed | Responses: 1


  17. why abinit don’t run

    Q&A|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...


  18. does Abinit support all parralalisme level?

    Q&A|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 8...


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

    Q&A|Closed | Responses: 1


  20. Wavefunction visualization does not seem to work

    Q&A|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...