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VASP

VASP VASP Wiki

This is the homepage for containing everything to do with VASP.

If you want more detailed explanations you can check out the VASP Forum or VASP Wiki. To use VASP on the TTU HPCC, it is important you are on the our research group's VASP License, as VASP is a proprietary software.

Input Files

  • INCAR - Main input file for VASP.
  • POSCAR - Geometry for calculation.
  • POTCAR - Potentials for system.
  • KPOINTS - File defining the KPOINTS for the calculation.
  • SLURM Script - Shell script that runs VASP on the HPC.

Output Files

  • OUTCAR - Main output file for VASP.
  • Many Others... Check the VASP Wiki for more info Here.

Phonopy

Phonopy is a program that we use combined with VASP to calculate the phonon frequencies of the optimized geometry. Navigate to the Phonopy page or check out their documentation link: https://phonopy.github.io/phonopy/

VASPKIT

VASPKIT is a program that can be used to postprocess a VASP calculation. Contact Jeremy for more information as he has experience using it. Documentation link: https://vaspkit.com/