SkillHub

vasp-input-generator

v1.0.0

Generate VASP DFT calculation input files (INCAR, KPOINTS, POSCAR, POTCAR). Use when Codex needs to create, modify, or validate VASP input files for: (1) Structural optimization, (2) Electronic structure calculations, (3) MD simulations, (4) Band structure calculations, (5) DOS calculations, or any...

Sourced from ClawHub, Authored by Runye

Installation

Please help me install the skill `vasp-input-generator` from SkillHub official store. npx skills add Runye/vasp-input-generator

VASP Input Generator

Generate complete VASP input files for density functional theory calculations.

Quick Start

For a standard structural optimization:

python scripts/generate_vasp_inputs.py --type relaxation --structure POSCAR

Input File Types

File Description Script Support
INCAR Calculation parameters Full generation
KPOINTS k-point mesh Full generation
POSCAR Structure file Template generation
POTCAR Pseudopotentials Guidance only

Calculation Types

  • Relaxation: --type relaxation - Structural optimization
  • Static: --type static - Single-point energy
  • MD: --type md - Molecular dynamics
  • Band: --type band - Band structure
  • DOS: --type dos - Density of states

Parameter Reference

For detailed INCAR parameter descriptions, see references/incar-parameters.md.

Best Practices

  1. Always check ENCUT matches pseudopotential recommendations
  2. Verify k-point density is appropriate for system size
  3. For metals, use appropriate smearing (ISMEAR = 1 or 2)
  4. For insulators, use ISMEAR = 0 with small SIGMA
  5. Set ISPIN = 2 for magnetic systems

Output

The generator creates: - INCAR - Calculation parameters - KPOINTS - k-point mesh - POSCAR.template - Structure template (if no existing POSCAR)

POTCAR must be generated separately by concatenating pseudopotential files.