VASP

VASP#

Warning

The below instructions apply to the HPE DSI Carya and Sabine clusters.

Getting access to VASP#

To check the available VASP modules, do

$ module avail vasp

Then select one from the list and load it, e.g.

$ module load vasp-wen/6.4.2

Run a first VASP jobs#

The example performs a relaxation of a Si diamond structure. First, create a directory and put into it the below three files. The names of the files should INCAR, POSCAR KPOINTS, and POTCAR.

INCAR is the central input file of VASP.

IBRION = 2
NSW = 99
NELM = 200
PREC = Accurate
ALGO = Normal
ENCUT = 520
EDIFF = 1e-5
ISIF = 3
ISMEAR = -5
SIGMA = 0.2

POSCAR gives the atomic structure of the material.

Diamond silicon structure
1.0
3.348898 0.000000 1.933487
1.116299 3.157372 1.933487
0.000000 0.000000 3.866975
Si
2
direct
0.250000 0.250000 0.250000 Si
0.000000 0.000000 0.000000 Si

KPOINTS gives the Bloch vectors to sample the Brillouin zone.


k grid mesh
0
Gamma
4 4 4

POTCAR gives the pseudopotential.

POTCAR is proprietary, and we cannot list it publicly. To get it, on Carya or Sabine, copy /project/wen/commons/vasp/pp/POT_GGA_PAW_PBE_54/Si/POTCAR to your directory.

Then, in the directory, submit the job using the below Slurm script.

#!/bin/bash -l

#SBATCH --job-name=vasp_job
#SBATCH --account=wen
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=24
#SBATCH --mem=50GB  # max 189 GB

#SBATCH --exclusive

module load vasp-wen/6.4.2

mpirun -n 24 --bind-to core vasp_std

Warning

Don’t forget to add the #SBATCH --exclusive line, otherwise your MPI job will fail if other users are trying to run MPI jobs on the same node. This is not needed on Carya.

#!/bin/bash -l

#SBATCH --job-name=vasp_job
#SBATCH --account=wen
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=24
#SBATCH --mem=50GB  # max 189 GB

module load vasp-wen/6.4.2

mpirun -n 24 --bind-to core vasp_std

Note

In some other tutorials, instead of using the KPOINTS file, you can add a KSPACING value in the INCAR file to automatically generate the k-points mesh.

VASP data files#

Pseudopotentials are located at: /project/wen/commons/vasp/pp

Vdw kernels are located at: /project/wen/commons/vasp/vdw_kernel

Contents