VASP

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.

License Information

VASP is licensed to individual research groups with a maximum of 6 users allowed per license. The version of VASP installed on Sol is licensed to Ganesh Balasubramanian (Mechanical Engg), Chinedu Ekuma (Physics), Lisa Fredin (Chemistry) and Srinivas Rangarajan (Chemical Engg) and can is available to members of their research group. If you need to use VASP, you need to purchase your own license for your research group, LTS or any College or Department within Lehigh University cannot purchase a VASP license. VASP provides a liberal license that allows the licensee to install and use VASP on any computers including off campus resources such as XSEDE or DOE supercomputers that you have access. The only restriction is the number of users in your research group who can use VASP.

Usage

Required modules

1. intel/20.0.3
2. mvapich2/2.3.4 OR mpich/3.3.2

srun [ vasp code ] > [ output file ]

vasp_std run: srun $(which vasp_std) > [ output file ]
vasp_ncl run: srun $(which vasp_ncl) > [ output file ]
vasp_gam run: srun $(which vasp_gam) > [ output file ]

Different versions of VASP

• *std*: one “half” version (will reduce the memory requirements when running ordinary collinear calculations),
• *gam*: one gamma-point only (reduces memory requirements even further, but only works for gamma point-only calculations),
• *ncl*: “full” version for non-collinear calculations.

Use the gamma-point only version for large supercells and molecules with only 1 k-point. It is roughly twice as fast and uses half the memory. See https://www.nsc.liu.se/~pla/blog/2011/06/28/vaspcompile/ for more details on how VASP was compiled.

Example

Sample input and submission script is available at /share/Apps/examples/vasp