Difference between revisions of "Vasp"

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<!--Job Scripts-->
 
<!--Job Scripts-->
 
{{#if: {{#app: vasp}}|==Job Script Examples==
 
{{#if: {{#app: vasp}}|==Job Script Examples==
Sample slurm script for parallel (CPU only) vasp calculation is as follows.
 
#!/bin/bash
 
#SBATCH --job-name=
 
#SBATCH --output=stdout
 
#SBATCH --error=stderr
 
#SBATCH --ntasks=64
 
#SBATCH --cpus-per-task=1
 
#SBATCH --ntasks-per-socket=8
 
#SBATCH --distribution=cyclic:cyclic
 
#SBATCH --time=72:00:00
 
#SBATCH --mem-per-cpu=3600mb
 
#SBATCH --exclusive
 
#SBATCH --mail-type=ALL
 
 
module load intel/2020
 
module load openmpi/4.1.5
 
module load vasp/6.4.1
 
 
VASP=vasp_std
 
 
export OMP_NUM_THREADS=1
 
echo  "VASP      = $VASP"
 
echo  "BINARY      = $(which $VASP)"
 
 
echo Host = `hostname`
 
echo Start = `date`
 
srun --mpi=pmix_v3 $VASP > vasp.log 2>&1
 
 
 
See the [[{{PAGENAME}}_Job_Scripts]] page for {{#var: app}} Job script examples.
 
See the [[{{PAGENAME}}_Job_Scripts]] page for {{#var: app}} Job script examples.
 
#
 
#

Revision as of 16:34, 29 November 2023

Description

vasp website  

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modeling, 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 ground state, VASP makes use of efficient iterative matrix diagonalization techniques, like the residual minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.

VASP is licensed software and its use is limited to those users who have been approved by the licensees. Please coordinate with a license holder to get their approval and open a support request cc'ing them. If you need assistance in identifying a license holder, please open a support request.

Environment Modules

Run module spider vasp to find out what environment modules are available for this application.

System Variables

  • HPC_VASP_DIR - installation directory
  • HPC_VASP_BIN - executable program directory
  • HPC_VASP_LIB - library directory



Job Script Examples

See the Vasp_Job_Scripts page for vasp Job script examples.