skills.rest
jinzhezenggroup
jinzhezenggroupOFFICIAL
Explore all skills by this author →
WebsiteGitHub

relax

Generate VASP relaxation input sets from a user structure and DFT settings.

124|25|Updated Feb 20, 2026
Search Tags:#workflow#structure#vasp#relaxation#input-generation#pseudopotentials
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill relax
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: relax
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-vasp/relax
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill relax

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings, including explicit ISIF-driven mapping, INCAR generation, and POTCAR guidance.

Core Features & Use Cases

  • Generate POSCAR, INCAR, and optional KPOINTS tailored for ionic or cell-relaxation tasks.
  • Provide POTCAR mapping for each element and align pseudopotential choices with user licensing and resource availability.
  • Capture relaxation intent (ion-only, cell+ion, or low-dimensional slabs) with clear rationale and provide handoff notes when execution is requested.

Quick Start

Provide a structure and required DFT settings to generate POSCAR, INCAR, KPOINTS, and POTCAR mapping for a relaxation task.

Frequently Asked Questions about relax

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I generate VASP relaxation inputs from a crystal structure?▼

VASP relaxation inputs require a user-provided structure and DFT settings to automatically generate POSCAR, INCAR, KPOINTS, and POTCAR mapping for ionic or cell-relaxation tasks.

What is the correct ISIF setting for VASP surface and defect relaxation?▼

VASP surface and defect relaxation requires explicit ISIF-driven mapping to accurately capture low-dimensional slab constraints within the generated INCAR file.

Do I need VASP pseudopotential licenses to use this input generation workflow?▼

VASP input generation requires valid pseudopotential resources or licenses in your target environment to align element choices and complete the POTCAR mapping.

Can I generate VASP KPOINTS and INCAR files for both ionic and cell relaxation?▼

VASP ionic and cell relaxation input generation produces tailored INCAR and optional KPOINTS files, capturing specific relaxation intent with clear rationale and handoff notes.

What is the best way to prepare VASP geometry-relaxation input files?▼

Preparing VASP geometry-relaxation inputs involves supplying a structure and DFT settings to auto-generate a complete POSCAR, INCAR, KPOINTS, and POTCAR set.

Related Skills

Explore More Education & Research Skills→
Hello-QMHello-QM
181

quantum-espresso

Generate Quantum ESPRESSO pw.x inputs and submit DFT jobs to HPC clusters.

Community
Advanced
Hongyu-yuHongyu-yu
16

pymatgen-io-vasp

Generate and parse VASP input and output files via pymatgen.io.vasp.

Community
Intermediate
DingyangLyuDingyangLyu
85

add-vasp

Configure VASP access for MatClaw on local or SSH HPC systems.

Community
Advanced
SciMate-AISciMate-AI
1

hpc-vasp

Automate construction and validation of VASP four-file input workflows for HPC clusters.

Official
Advanced