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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.

Questions & Answers (1-20 of 21)

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  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

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

  7. 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

  8. 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

  9. 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

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

    Closed | Responses: 1

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

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

    Closed | Responses: 1

    http://nanohub.org/answers/question/971

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

    Closed | Responses: 2

    http://nanohub.org/answers/question/955

  13. how to upload pseudopotential file (pawps)

    Closed | Responses: 1

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

    http://nanohub.org/answers/question/905

  14. 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?

    http://nanohub.org/answers/question/896

  15. AbInit NanoHub GUI

    Closed | Responses: 1

    Hello everybody, I would like to know if the NanoHub GUI for preparing the http://nanohub.org/answers/question/846

  16. The tool gets stuck during post-processing while I try to run the default example.

    Closed | Responses: 1

    http://nanohub.org/answers/question/831

  17. 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?

    http://nanohub.org/answers/question/825

  18. input files

    Closed | Responses: 1

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

    http://nanohub.org/answers/question/793

  19. why can’t Abinit work for code with Nb element

    Open | Responses: 1

    Could you please check the Abinit Tool, it can’t work in case the element is Nb. Thank you!

    http://nanohub.org/answers/question/473

  20. The aninit version here is seriously outdated, error will occur while try to use it.

    Open | Responses: 1

    http://nanohub.org/answers/question/197

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