What is 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.
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.
Permission of using VASP
VASP is an licensed software which is available for research groups with valid VASP licenses. Proof of a license is required before being granted access to VASP on our systems. If your group have a valid academic VASP license, please ask your group leader/license holder to register your account under his VASP-group member via VASP Portal (or contact Materials Design if purchased via Materials Design Inc.). ITS will validate with VASP/Materials Design to confirm you are authorised to use VASP in our facilities. Upon confirmation from VASP, we will grant the access.
The license of VASP only grant access to a limited number of users in your research group. The license holder are responsible to maintain the list for any changes (e.g. student graduation, personnel change).
If you have a license for 4.6 version but you would like to access the 5.x versions, you must upgrade your license.
Authorized user will be assigned in the group of “vasp5” and/or “vasp6” according to the license version. Otherwise you will not have permission to run VASP. You may check your group membership with command “groups“:
$ groups
student vasp6
Using VASP in HPC system
To setup required environment variables for VASP, please use following command:
| System | VASP version | Release | Command |
|---|---|---|---|
| HPC2021 | VASP 5 | 5.4.4 | module load vasp5/5.4.4 |
| VASP 6 | 6.2.0 | module load vasp6/6.2.0 | |
| 6.2.1 | module load vasp6/6.2.1 | ||
| 6.3.1 | module load vasp6/6.3.1 | ||
| 6.3.2 | module load vasp6/6.3.2 |
(A) Prepare input files
Prepare input files (i.e. INCAR, KPOINTS, POSCAR, POTCAR and so on). VASP makes use of parallel machines splitting the calculation into many tasks. You may visit this page to understand how the parallelization of VASP works and prepare your input files accordingly.
(B) Naming of VASP Executable files
| Name | Version | Description |
|---|---|---|
| vasp_std | Standard | Compiled with -DNGZhalf |
| vasp_gam | Gamma-only | Compiled with -DNGZhalf and -DwNGZhalf. Optimized for gamma-point calculations, faster but allow calculations at gamma-point only. |
| vasp_ncl | Non-collinear | Compiled without -DNGZ*. For non-collinear/spin-orbit coupling calculations. It uses more memory than the other versions. |
| vasp_gpu_std | Standard (GPU-enabled) | Standard version accelerated with GPU. (support after VASP 5.4.1) |
| vasp_gpu_ncl | Non-collinear (GPU-enabled) | Non-collinear version accelerated with GPU. (support after VASP 5.4.1) |
(C) Submit batch job
Sample of input files and SLURM command file are available in /share1/vasp/sample/. Explanation is embedded in these files. You may modify it upon your requirements(e.g. vasp_std/vasp_gam/vasp_ncl, number of nodes)
To submit a job, copy the sample SLURM command file to directory where input files exists and then type:
$ sbatch slurm-vasp.cmd
Citation
For any publications of work performed using VASP, the use of software shall be properly acknowledged.
[1] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14251 (1994).
[2] G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).
[3] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
If the PAW-version is used, an additional reference shell be made to:
[4] G. Kresse and D. Joubert, Phys. Rev. 59, 1758 (1999).
If special features or method implemented in VASP are used, reference should be made to the relevant publications as listed on the VASP home-page.
Additional Information
VASP official home page: https://www.vasp.at/
Official documentation: VASP Manual and Workshop Lecture materials