Difference between revisions of "Vasp"
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{{#if: {{#var: job}}|==Job Script Examples== | {{#if: {{#var: job}}|==Job Script Examples== | ||
See the [[{{PAGENAME}}_Job_Scripts]] page for {{#var: app}} Job script examples. | See the [[{{PAGENAME}}_Job_Scripts]] page for {{#var: app}} Job script examples. | ||
| + | #!/bin/bash | ||
| + | #SBATCH --job-name=vasp_h2o | ||
| + | #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 | ||
|}} | |}} | ||
<!--Policy--> | <!--Policy--> | ||
Revision as of 16:06, 29 November 2023
Description
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.
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