VASP¶

What is VASP?¶

VASP (Vienna Ab initio Simulation Package) is a leading software package for performing ab initio quantum mechanical calculations using density functional theory (DFT). It is widely used for electronic structure calculations, molecular dynamics, and materials modeling.

Important

This is a CPU-only build of VASP. GPU acceleration is not available in this installation.

License Required

VASP is proprietary software requiring a valid license. Users must provide their own POTCAR (pseudopotential) files obtained through their VASP license.

Partition Availability

VASP can be run on both CPU and GPU partitions. While this build does not utilize GPU acceleration, running on GPU nodes may be convenient when combining VASP with GPU-accelerated tools in the same workflow.

Base Environment

VASP is provided via the environment modules system.

Loading VASP¶

Load module

module load vasp/6.5.1

Best Practice

Always verify the loaded version:

module list
which vasp_std

Available Executables¶

VASP provides three executables for different calculation types:

Executable	Purpose
`vasp_std`	Standard version for general calculations
`vasp_gam`	Gamma-point only calculations (faster for large supercells)
`vasp_ncl`	Non-collinear magnetism calculations

Required Input Files¶

VASP requires four input files in the working directory:

File	Description
`INCAR`	Control parameters for the calculation
`POSCAR`	Atomic positions and lattice vectors
`POTCAR`	Pseudopotential data (user must provide from VASP license)
`KPOINTS`	k-point mesh for sampling

Basic Example: Silicon Calculation¶

Input Files¶

INCAR

Control parameters

SYSTEM = Silicon test
ISTART = 0
ENCUT = 240
ISMEAR = 0
SIGMA = 0.1

POSCAR

Crystal structure

Si
1.0
  5.43  0.00  0.00
  0.00  5.43  0.00
  0.00  0.00  5.43
Si
2
Direct
  0.00  0.00  0.00
  0.25  0.25  0.25

KPOINTS

k-point sampling

Automatic mesh
0
Monkhorst-Pack
4 4 4
0 0 0

POTCAR

Pseudopotential file

The POTCAR file contains pseudopotential data for each element in your calculation. Concatenate pseudopotentials in the same order as elements appear in POSCAR:

cat /path/to/potpaw_PBE/Si/POTCAR > POTCAR

SLURM Job Script (CPU)¶

vasp_cpu.sh

CPU partition job (4 cores)

#!/bin/bash
#SBATCH --job-name=vasp_si
#SBATCH --partition=CPU
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --mem=8G
#SBATCH --time=01:00:00
#SBATCH --output=vasp_%j.out
#SBATCH --error=vasp_%j.err

# Load VASP module
module load vasp/6.5.1

# Run VASP
mpirun -np 4 vasp_std

Submit job

sbatch vasp_cpu.sh

Checking Job Status¶

Monitor running jobs

squeue -u $USER

Check output

tail -f vasp_*.out

Output Files¶

VASP generates several output files:

File	Description
`OUTCAR`	Main output file with detailed calculation results
`OSZICAR`	Convergence information for each SCF/ionic step
`CONTCAR`	Final atomic positions (can be used as next POSCAR)
`vasprun.xml`	XML-formatted output with all calculation data
`EIGENVAL`	Eigenvalues at each k-point
`DOSCAR`	Density of states

More Information¶

Documentation

Official VASP website:

https://www.vasp.at/

Official VASP Wiki:

https://www.vasp.at/wiki/