Difference between revisions of "VASP"
 
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== Description ==
== Description ==


''From the VASP homepage:'' VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing.
''From the VASP homepage:'' The '''Vienna Ab initio Simulation Package (VASP)''' is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.


These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW).
VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.


Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.
In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.


== Versions ==
To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.


=== Versions ===
*5.3.5
*5.3.5
*5.4.1
*5.4.4


== Authorized Users ==
=== Authorized Users ===


*VASP is available only to USF research groups that already have an existing VASP license.
*VASP is available only to USF research groups that already have an existing VASP license.


== Platform ==
{{Platforms-CIRCE}}


<code>CIRCE</code> cluster
=== Modules ===
*apps/vasp/5.3.5
*apps/vasp/5.4.4
*apps/vasp/5.4.4_gpu


== Running VASP on CIRCE ==
{{AppRunningOnCIRCE}}
 
The VASP guide is essential to understanding the application and making the most of it. The guide and this page should be all you need to get started with your simulations. Please refer to the [[VASP#Additional Documentation | Additional Documentation]] section for a link to the guide.


VASP runs reasonably well on most types of hardware but its performance depends greatly upon the number of atoms in the system, the k-point configuration specified in the KPOINTS file, and the number of ionic or relaxation steps you specify in INCAR. For smaller systems with a small set of atoms and k-point configuration, Gigabit Ethernet is sufficient for communications, but for anything more involved, you will definitely want to use Myrinet or InfiniBand for an interconnect.
VASP runs reasonably well on most types of hardware but its performance depends greatly upon the number of atoms in the system, the k-point configuration specified in the KPOINTS file, and the number of ionic or relaxation steps you specify in INCAR. For smaller systems with a small set of atoms and k-point configuration, Gigabit Ethernet is sufficient for communications, but for anything more involved, you will definitely want to use Myrinet or InfiniBand for an interconnect.


To use VASP, you’ll want to have one of the ‘apps/vasp/5.x.x’ modules loaded in your environment. Available options are apps/vasp/5.3.3, apps/vasp/5.3.5, and apps/vasp/5.4.1.
Various VASP binaries are available for use, based on what you need to do.


Various VASP binaries are available for use, based on what you’re doing:
'''Please Note:''' The VASP GPU binaries can only be accessed by using a separate module (apps/vasp/5.4.4_gpu).  This module will conflict with other VASP modules, and must be loaded without any other VASP versions, complier, or cuda modules.  Everything needed for running the VASP GPU executables will be loaded using the vasp/5.4.4_gpu module. Please review our [[SLURM_GPU|GPU Guide]] for details about running GPU jobs on the cluster via SLURM.


{| class=wikitable
{| class=wikitable
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|-
|-
|vasp_std
|vasp_std
|5.4.1
|5.4.4
|Multiple k-point collinear calculations
|Multiple k-point collinear calculations
|-
|-
|vasp_ncl
|vasp_ncl
|5.4.1
|5.4.4
|non-collinear calculations, spin-orbit coupling
|non-collinear calculations, spin-orbit coupling
|-
|-
|vasp_gam
|vasp_gam
|5.4.1
|5.4.4
|gamma-point only
|gamma-point only
|-
|vasp_gpu
|5.4.4
|GPU enabled port of standard VASP
|-
|vasp_gpu_ncl
|5.4.4
|GPU enabled port of non-collinear version
|-style="background-color:#f1edbe;"
|'''Older VASP executables still in common use
|-
|-
|-
|vasp_so
|vasp_so
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#### Slurm 36 processor VASP test to run for 1 hour.
#### SLURM 36 processor VASP test to run for 1 hour.


module purge
module purge
module add apps/vasp/5.4.1
module add apps/vasp/5.4.4


# For standard vasp
# For standard vasp
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*You can view the status of your job with the “squeue -u <username>” command
*You can view the status of your job with the “squeue -u <username>” command


==== Other Data ====
{{Documentation}}
 
*VASP Home Page
Pseudo-Potential sets are included in <code>/apps/vasp/5.3.5</code> and <code>/apps/vasp/common</code> in the pot directories.
**https://www.vasp.at/
 
* VASP Manual
The vdw_kernel for the vdW-DF proposed by Dion et al. is located at <code>/apps/vasp/5.3.3/vdw_kernel.bindat</code> (Note: '''5.3.3''' only)
**http://www.vasp.at/index.php/documentation
 
* VASP Wiki
==== Additional Documentation ====
**https://cms.mpi.univie.ac.at/wiki/index.php/The_VASP_Manual
 
* VASP Manuals
** http://cms.mpi.univie.ac.at/vasp/vasp/Contents.html
** http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html
 
* Wannier90 User Guide
* Wannier90 User Guide
**The Wannier90 user guide and tutorial are both available in the ‘doc’ directory on CIRCE, or the wannier.org website.
***/apps/wannier90/2.0.0/doc
***/apps/wannier90/2.0.0/doc
***http://www.wannier.org/user_guide.html
***http://www.wannier.org/user_guide.html


* VTST -
{{BKETOR}}
** http://theory.cm.utexas.edu/vtsttools/
*VASP Pseudo-Potential sets
**/apps/vasp/common/pot
*VASP vdw_kernel for the vdW-DF proposed by Dion et al.
**/apps/vasp/5.3.3/vdw_kernel.bindat
***Note: '''5.3.3''' only
* VTST
**http://theory.cm.utexas.edu/vtsttools/
*** '''Note: This code will only be run if IMAGES is set in the INCAR file, or if ICHAIN is set, to specify which method should be run.
*** '''Note: This code will only be run if IMAGES is set in the INCAR file, or if ICHAIN is set, to specify which method should be run.
* DOS Projection in Bader Volumes
* DOS Projection in Bader Volumes
** http://theory.cm.utexas.edu/vtsttools/dos/
** http://theory.cm.utexas.edu/vtsttools/dos/
*** '''Note: See “Calculation setup” and examples on the above site for more information
*** '''Note: See “Calculation setup” and examples on the above site for more information
{{MoreInformation}}
{{ReportingBugs}}


=== IMPORTANT INFORMATION===
=== IMPORTANT INFORMATION===
Line 152: Line 161:


'''HENCE, ALL SUPPORT REQUESTS MUST GO THROUGH RESEARCH COMPUTING''', unless you know you are one of these members.
'''HENCE, ALL SUPPORT REQUESTS MUST GO THROUGH RESEARCH COMPUTING''', unless you know you are one of these members.
{{AppStandardFooter}}

Latest revision as of 13:57, 21 November 2017

Description

From the VASP homepage: The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.

In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.

To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.

Versions

  • 5.3.5
  • 5.4.4

Authorized Users

  • VASP is available only to USF research groups that already have an existing VASP license.

Platforms

  • CIRCE cluster

Modules

  • apps/vasp/5.3.5
  • apps/vasp/5.4.4
  • apps/vasp/5.4.4_gpu

Running VASP on CIRCE

The VASP user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

VASP runs reasonably well on most types of hardware but its performance depends greatly upon the number of atoms in the system, the k-point configuration specified in the KPOINTS file, and the number of ionic or relaxation steps you specify in INCAR. For smaller systems with a small set of atoms and k-point configuration, Gigabit Ethernet is sufficient for communications, but for anything more involved, you will definitely want to use Myrinet or InfiniBand for an interconnect.

Various VASP binaries are available for use, based on what you need to do.

Please Note: The VASP GPU binaries can only be accessed by using a separate module (apps/vasp/5.4.4_gpu). This module will conflict with other VASP modules, and must be loaded without any other VASP versions, complier, or cuda modules. Everything needed for running the VASP GPU executables will be loaded using the vasp/5.4.4_gpu module. Please review our GPU Guide for details about running GPU jobs on the cluster via SLURM.

Binary Version Information
vasp_std 5.4.4 Multiple k-point collinear calculations
vasp_ncl 5.4.4 non-collinear calculations, spin-orbit coupling
vasp_gam 5.4.4 gamma-point only
vasp_gpu 5.4.4 GPU enabled port of standard VASP
vasp_gpu_ncl 5.4.4 GPU enabled port of non-collinear version
Older VASP executables still in common use
vasp_so 5.3.5 non-collinear calculations, spin-orbit coupling
vasp_cd 5.3.5 charge density reduced in Z direction: half grid mode (-DNGZhalf)
vasp_gamma 5.3.5 𝛤-point only (-DwNGZhalf)
vasp_gamma_cd 5.3.5 𝛤-point only, half grid mode (-DwNGZhalf -DNGZhalf)
VASP with 3rd party add-ons
vasp_w90 5.3.5 Wannier functions (-DVASP2WANNIER90)
VASP with VTST is only available for 5.3.3
vasp_vtst 5.3.3 transition state theory rate constants
vasp_vtst_dos 5.3.3 Bader volumes and corresponding density of states
  • Note: Make sure to run your job from your $WORK directory.

The following submit script is a good starting point for submitting VASP jobs: 

#!/bin/bash
#
#SBATCH --job-name=vasp-test
#SBATCH --output=output.%j
#SBATCH --time=01:00:00
#SBATCH --nodes=6 --ntasks-per-node=6


#### SLURM 36 processor VASP test to run for 1 hour.

module purge
module add apps/vasp/5.4.4

# For standard vasp
mpirun vasp_std

# for non-collinear calculations (spin-orbit coupling)
# mpirun vasp_ncl

# for gamma point only vasp
# mpirun vasp_gam

 
Next, you can change to your job’s directory, and run the sbatch command to submit the job: 

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./vasp-test.sh
  • You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

  • VASP Pseudo-Potential sets
    • /apps/vasp/common/pot
  • VASP vdw_kernel for the vdW-DF proposed by Dion et al.
    • /apps/vasp/5.3.3/vdw_kernel.bindat
      • Note: 5.3.3 only
  • VTST
  • DOS Projection in Bader Volumes

IMPORTANT INFORMATION

Please read carefully!

  1. This program is only available to members of the USF Laboratory for the study of Band Structures.
  2. Only certain members of the Band Structure Lab are authorized to contact VASP developers for assistance with problems.

HENCE, ALL SUPPORT REQUESTS MUST GO THROUGH RESEARCH COMPUTING, unless you know you are one of these members.

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with VASP to the IT Help Desk: rc-help@usf.edu

Retrieved from "https://wiki.rc.usf.edu/index.php?title=VASP&oldid=1633"