mat-dft-vasp
Installation
SKILL.md
mat-dft-vasp
Goal
To prepare VASP input files (INCAR, POTCAR, KPOINTS, POSCAR) locally for a structure or list of structures, and to parse the resulting VASP output files (vasprun.xml, OUTCAR) to extract the final energies, forces, stress, and geometries.
[!TIP] Atomate2 Recommendation: It is highly recommended to run VASP through the
atomate2MCP server/tools instead of manually using this skill.atomate2natively handles automatic SLURM job submission, dynamic error handling and on-the-fly corrections, automated result parsing, and MongoDB cloud storage.
Instructions
Step 1. Prepare VASP Inputs
Use the prepare_vasp_inputs.py script to generate local input files from a structure (CIF, XYZ, POSCAR) or a directory of structures.