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VASP

VASP (Vienna Ab initio Simulation Package) is a commercial software package for performing first-principles quantum mechanical calculations in materials science, chemistry, and physics. It is based primarily on density functional theory (DFT), with extensions for time-dependent DFT and many-body perturbation theory (e.g., GW and RPA).

VASP is particularly known for its efficient and accurate implementation of the projector augmented-wave (PAW) method, enabling precise electronic structure calculations. It supports geometry optimizations, molecular dynamics, phonon calculations, and band structure analysis, making it a powerful tool for studying molecules, solids, surfaces, and interfaces.

The code is optimized for massively parallel supercomputers and includes advanced iterative diagonalization and charge-density mixing algorithms for large-scale simulations. Although VASP itself does not include a GUI, it integrates seamlessly with a wide range of external tools for input generation and visualization of results.

Availability

Since VASP is licensed software, access is restricted to the cluster. If your research group has a valid VASP license and wants to use it, please ask your advisor/PI to email hpc@njit.edu with the following details

  1. UCIDs of the students who need access to VASP
  2. Licensed VASP version (e.g., 6.x or 5.x)
  3. Proof of license (license confirmation/contract)

Application Information, Documentation

The documentation of CP2K is available at VASP Documentation. For any issues in VASP simulation, users can contact at VASP Forum.

Using VASP

CP2K MPI/OpenMP-hybrid Execution (PSMP), CP2K with Population Analysis capabilities- CP2K-popt

Sample Batch Script to Run CP2K : cp2k.submit.sh 
#!/bin/bash -l
#SBATCH -J VASP
#SBATCH -o vasp.out
#SBATCH -e vasp.err
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --mem-per-cpu=4G
#SBATCH --qos=standard
#SBATCH --partition=general
#SBATCH --account=PI_ucid # Replace PI_ucid which the NJIT UCID of PI
#SBATCH -t 72:00:00

#module load command

module purge > /dev/null 2>&1
module load wulver
module load intel/2025a HDF5 VASP

srun --mpi=pmix vasp_std > vasp.log

User Contributed Information

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