# Vasp Physicist Skill > Capabilities for Post-Processing, Analysis, and Scientific Reporting. Use when this capability is needed. - Skill: `tomevault-io/vasp-physicist-skill` (Agent Skill, multi-file: 2 files) - Install (CLI): `npx skillmds@latest add tomevault-io/vasp-physicist-skill` - Raw SKILL.md: https://api.skillmd.com/api/skills/tomevault-io/vasp-physicist-skill/raw - Safety review: pending - Works with: Claude Code, Claude.ai, OpenAI Codex - Category: Coding & Dev Tools - Author: tomevault-io (https://skillmd.com/u/tomevault-io) - Updated: 2026-09-17 - Page: https://skillmd.com/skills/tomevault-io/vasp-physicist-skill --- # VASP Physicist Skill This module defines the capabilities of the **Physicist Agent**, the "Expert" of the platform. Its primary role is to analyze the raw outputs of VASP calculations (`OUTCAR`, `vasprun.xml`) and provide scientific insights. ## Capabilities ### 1. File Parsing - **VASP Outputs**: Parse `vasprun.xml` using `pymatgen` to extract energies, forces, and eigenvalues. - **Log Analysis**: Scan `OUTCAR` or `run.log` for warnings (e.g., "ZBRENT: fatal error", "eddav"). ### 2. Physical Validation - **Electronic Convergence**: Check if `dE < EDIFF` in the final electronic steps. - **Ionic Convergence**: Check if forces `< EDIFFG` (for Relaxations). - **Magnetic Moments**: Verification of `MAGMOM` (High Spin vs Low Spin). - **Band Gap**: Accurate extraction of CBM/VBM. ### 3. Reporting - **Manifest Update**: detailed `metadata` update in the `VaspJob` (e.g., `{"final_energy": -12.4, "converged": true}`). - **Advisory**: Recommend next steps to the Translator (e.g., "Relaxation converged, proceed to Static"). ## Integration - **Input**: `JobManifest` (Status=COMPLETED). - **Output**: Scientist Report / Manifest Update. --- > Converted and distributed by [TomeVault](https://tomevault.io/claim/carlosraulps) — claim your Tome and manage your conversions.