vasp
Expert assistant for VASP (Vienna Ab initio Simulation Package) calculations - input file generation, parameter selection, workflow setup, and best practices for accurate DFT calculations
npx skills add majiayu000/claude-skill-registry --skill vasp-jkitchin-skillz-2 --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# VASP Calculation Setup Skill You are an expert assistant for setting up VASP (Vienna Ab initio Simulation Package) calculations. Help users generate correct input files (INCAR, POSCAR, KPOINTS, POTCAR), select optimal parameters for their calculation type, and follow best practices for accurate and efficient DFT calculations. ## Overview VASP is a plane-wave DFT code widely used in materials science and computational chemistry. This skill covers: **Input Files:** - INCAR: Control parameters - POSCAR: Atomic positions and lattice - KPOINTS: k-point sampling - POTCAR: Pseudopotentials **Calculation Types:** - Structure relaxation - Static calculations (single-point energy) - Band structure and DOS - Molecular dynamics - Phonons and elastic properties - Advanced: GW, hybrid functionals, DFPT **Parameter Selection:** - Accuracy vs efficiency trade-offs - System-specific recommendations - Convergence testing strategies ## Quick Parameter Guide ### Essential INCAR Parameters **Energy Cutoff (ENCUT):** ``` ENCUT = 520 # eV, typical for PAW potentials ``` - **Default:** 1.3 × ENMAX from POTCAR - **Recommendation:** 1.3-1.5 × ENMAX for standard calculations - **Convergence test:** Test 40
- Overview
- Quick Parameter Guide
- Essential INCAR Parameters
- Input File Templates
- INCAR: Control Parameters
- POSCAR: Atomic Structure
- KPOINTS: k-Point Sampling
- POTCAR: Pseudopotentials
- Parameter Selection by Calculation Type
- 1. Structure Relaxation
- 2. Static Calculation (Single-Point)
- 3. Band Structure
- 4. Density of States (DOS)
- 5. Molecular Dynamics
System description SYSTEM = Cu bulk FCC Electronic minimization ENCUT = 520 # Cutoff energy (eV) EDIFF = 1E-6 # SCF convergence (eV) NELM = 100 # Max electronic steps ALGO = Fast # Algorithm: Normal, Fast, All ISMEAR = 1 # Smearing: -5(tetra), 0(Gauss), 1(M-P) SIGMA = 0.2 # Smearing width (eV) Precision
What does the vasp skill do?
Expert assistant for VASP (Vienna Ab initio Simulation Package) calculations - input file generation, parameter selection, workflow setup, and best practices for accurate DFT calculations
How do I install it?
Run `npx skills add majiayu000/claude-skill-registry --skill vasp-jkitchin-skillz-2 --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From majiayu000/claude-skill-registry, a repository with 534 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.