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.
Sample Scripts:
#!/bin/bash
#SBATCH -A
#SBATCH -N 1
#SBATCH --ntasks-per-node=24
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#SBATCH --time=20:00:00
#SBATCH --partition=standard
module load apps/vasp/parallel_studio_xe_2019.3.062/5.4.1
mpirun -np 24 vasp_std > out.log
#!/bin/bash
#SBATCH -N 3
#SBATCH --ntasks-per-node=8
#SBATCH -J vasp
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#SBATCH --partition=standard
module load apps/vasp/parallel_studio_xe_2019.3.062/5.4.1
export OMP_NUM_THREADS=1
You can create input file taking reference from below:
echo "writing the INCAR file"
cat > INCAR <<EOF
SYSTEM = Mn1.5PtSn
ISTART = 0
ISMEAR = 1
ICHARG = 2
SIGMA = 0.01
EDIFF = 1E-7
ENCUT = 510
ISIF = 2
IBRION = 2
POTIM = 0.5
PREC = Accurate
NSW = 30
ISPIN = 2
MAGMOM = 4.0 -4.0 4.0 -4.0 4.0 -4.0 4.0 -4.0 4.0 -4.0 4.0 -4.0 8*0.0 8*0.0
LORBIT = 11
LWAVE = .FALSE.
LCHARG = .TRUE.
EOF
echo "writing the KPOINTS file"
cat > KPOINTS <<EOF
Automatic mesh
0
Gamma
10 10 10
0 0 0
EOF
echo "writing the POSCAR file"
cat > POSCAR <<EOF
Mn1.5PtSn
1.0
6.3650999069 0.0000000000 0.0000000000
0.0000000000 6.3650999069 0.0000000000
0.0000000000 0.0000000000 12.2204999924
Mn Pt Sn
12 8 8
Direct
0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.749999980
0.500000000 0.500000000 0.500000000
-0.000000000 0.500000000 0.250000000
0.250000000 0.228200007 0.374999990
0.749999963 0.771799956 0.374999990
0.228200007 0.749999963 0.625000010
0.771799956 0.250000000 0.625000010
0.271799975 0.749999963 0.125000000
0.728200044 0.250000000 0.125000000
0.749999963 0.728200044 0.875000029
0.250000000 0.271799975 0.875000029
0.000000000 0.500000000 0.484880003
0.500000000 -0.000000000 0.515120036
0.500000000 0.500000000 0.265119997
0.000000000 0.000000000 0.234879964
0.500000000 -0.000000000 0.984879964
-0.000000000 0.500000000 0.015119999
0.000000000 0.000000000 0.765120016
0.500000000 0.500000000 0.734879945
0.278750001 0.250000000 0.125000000
0.721250017 0.749999963 0.125000000
0.250000000 0.721250017 0.875000029
0.749999963 0.278750001 0.875000029
0.221249999 0.250000000 0.625000010
0.778749983 0.749999963 0.625000010
0.749999963 0.221249999 0.374999990
0.250000000 0.778749983 0.374999990
EOF
# put the run script here
mpiexec.hydra -np 24 vasp_std