Vasp

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

Sample slurm script for parallel (CPU only) vasp calculation is as follows.

1. !/bin/bash
2. SBATCH --job-name=
3. SBATCH --output=stdout
4. SBATCH --error=stderr
5. SBATCH --ntasks=64
6. SBATCH --cpus-per-task=1
7. SBATCH --ntasks-per-socket=8
8. SBATCH --distribution=cyclic:cyclic
9. SBATCH --time=72:00:00
10. SBATCH --mem-per-cpu=3600mb
11. SBATCH --exclusive
12. 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 Vasp_Job_Scripts page for vasp Job script examples.