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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 (21-26 of 26)

  1. input files

    Closed | Responses: 1

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

  2. 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!

  3. ABINIT: First-Time User Guide

    09 Jun 2009 | Teaching Materials | 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...

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 The aninit version here is seriously outdated, error will occur while try to use it.

    Open | Responses: 1

  5. abinit MPI doesnot work

    Open | Responses: 2

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

  6. 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..., 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.