VASP

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.

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).

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.

Versions

5.3.5
5.4.1

Authorized Users

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

Platform

CIRCE cluster

Running VASP on CIRCE

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 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.

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’re doing:

Binary	Version	Information
vasp_std	5.4.1	Multiple k-point collinear calculations
vasp_ncl	5.4.1	non-collinear calculations, spin-orbit coupling
vasp_gam	5.4.1	gamma-point only
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/5.4.1

# 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

Other Data

Pseudo-Potential sets are included in /apps/vasp/5.3.5 and /apps/vasp/common in the pot directories.

The vdw_kernel for the vdW-DF proposed by Dion et al. is located at /apps/vasp/5.3.3/vdw_kernel.bindat (Note: 5.3.3 only)

Additional Documentation

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
- 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
  - http://www.wannier.org/user_guide.html

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.

DOS Projection in Bader Volumes
- http://theory.cm.utexas.edu/vtsttools/dos/
  - Note: See “Calculation setup” and examples on the above site for more information

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

IMPORTANT INFORMATION

Please read carefully!

This program is only available to members of the USF Laboratory for the study of Band Structures.
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.

VASP

Contents