Vienna ab initio Simulation Package (VASP) is a first principle software to perform electronic structure simulations by giving crystal structure (coordinates and lattice constants) using the quantum theories.
VASP Wiki
- The documentation of VASP can be accessed through VASP wiki. It also has example input files and installation guide.
VASP compilation
You should get the source code from the Computer Officer and compile it on your own computer. The compilation guide is available in compile_vasp. If you have any problem, please contact the Computer Officer.
POTCARs (Pseudopotentials)
Pre-generated POTCAR files for all standard VASP potential sets (PBE, LDA, GW, etc.) are available on Fornax:
fornax:/home/app/vasp/POTCARs
Usage
-
Browse available potentials:
ls /home/app/vasp/POTCARs/ -
Copy the POTCAR you need into your calculation directory:
# Example: PBE pseudopotential for Li_sv cp /home/app/vasp/POTCARs/POT_GGA_PAW_PBE/Li_sv/POTCAR ./POTCAR -
Concatenate for multi-element systems (order must match your POSCAR):
cat /home/app/vasp/POTCARs/POT_GGA_PAW_PBE/Li_sv/POTCAR \ /home/app/vasp/POTCARs/POT_GGA_PAW_PBE/P/POTCAR \ /home/app/vasp/POTCARs/POT_GGA_PAW_PBE/S/POTCAR > ./POTCAR
License Restriction
VASP POTCAR files are subject to the VASP license. Do not copy them to machines outside the group’s licensed hosts. Contact the Computer Officer if you need POTCARs on a new machine.