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 (21-35 of 35)

  1. 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I found it unable to repeat the example of benzene, I am wondering if there is any problem with the user guide (like outdated …)...


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

    Closed | Responses: 1


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

    Closed | Responses: 1


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

    Closed | Responses: 2


  5. how to upload pseudopotential file (pawps)

    Closed | Responses: 1

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


  6. 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?


  7. 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

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

    Closed | Responses: 1


  9. 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?


  10. input files

    Closed | Responses: 1

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


  11. 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!


  12. ABINIT: First-Time User Guide

    09 Jun 2009 | | Contributor(s):: Benjamin P Haley

    This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

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 The aninit version here is seriously outdated, error will occur while try to use it.

    Open | Responses: 1


  14. abinit MPI doesnot work

    Open | Responses: 2

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


  15. Benjamin P Haley

    Ben received his B.S. in Physics from Purdue in 1998. He worked for Cummins Engine Co and Intel before attending graduate school at UC Davis. He received a Masters in Engineering Applied Science...