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VASP

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.
Support site:
http://www.vasp.at/
Eligibility
Faculty/Researchers
Staff
Students
License Type
Restricted License
Installation instructions

Linux installation instructions

Use modules to load the applications available in the scientific application stack. Please contact IT Linux Support or open a ticket with the IT Help Desk to install a new version of this application. 

 

Unauthorized use is strictly prohibited.
Users of this application must have access to an authorized license through their lab/PI. 
Contact your lab manager/PI regarding your lab's licensing status. 

To request to be added to the list of authorized users on the license server, 
fill the following form for Shaheen account request as Shaheen account is necessary to grant access to VASP:
https://www.hpc.kaust.edu.sa/sites/default/files/files/public/documents/KSL_Shaheen_Individual_Access_Application_IAA.docx

Submit the application along with a scan of your passport and KAUST ID.
Also, the form will need to be signed by your PI in the section at the top of page 3. 
You can leave the project and IP address sections blank as you will not be logging into the system.
Please make sure that your license is upgraded to be able to use VASP 6.x.x.

 

Loading VASP from the scientific application stack

$ module load vasp
Load VASP 5.4.4
$ module load vasp/5.4.4
Load VASP 6.1.0
$ module load vasp/6.1.0

Built Versions

We have built the following VASP versions:

  • vasp: this is standard build
  • vasp-gamma: this is gamma-only build
  • vasp-so: this is non-collinear (aka spin-orbital) build

You call these versions by simply postponing one of them to mpirun, e.g.

mpirun -n cores vasp-gamma

Included Modules

We have compiled these extra modules into VASP

  • WANNIER90 1.2: this is the official version supported by Vienna University
  • vdW-DF kernel: The pre-calculated kernel for the vdW-DF functional distributed with VASP is located in /sw/sources/vasp/common/vdw_kernel.bindat 
Features
VASP
VASP 5.2 (Ab-initio SW)