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vasp-input-preparation

Prepare VASP relaxation and single-point input trees for bulk, slab, and gas systems.

13|1|Updated Nov 27, 2025
Search Tags:#kpoints#incar#vasp#relaxation#input-preparation#static-calculation
One-click install
npx skills add https://github.com/q734738781/CatMaster --skill vasp-input-preparation
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: vasp-input-preparation
Source: https://github.com/q734738781/CatMaster/tree/main/skills/vasp-input-preparation
Command: npx skills add https://github.com/q734738781/CatMaster --skill vasp-input-preparation

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Produce consistent, execution-ready VASP input trees for relaxation and single-point calculations while avoiding tool-enforced default pitfalls, improper INCAR overrides, and ambiguous output layouts that can compromise reproducibility.

Core Features & Use Cases

  • Selects the appropriate preparation tool (vasp_relax_prepare for relaxations, vasp_sp_prepare for static/SP jobs) and enforces regime-specific constraints for bulk, slab, and gas systems.
  • Respects built-in presets (pseudopotential family, ENCUT, EDIFF, smearing), surfaces important toggles (compute_dos, use_d3, use_dft_plus_u, enable_dipole), and reports any non-default method switches that affect interpretation.
  • Validates INCAR overrides (element maps for MAGMOM/LDAUU/LDAUJ, null to remove optional keys) and prevents invalid combinations such as relax_cell=True for slab or gas regimes.
  • Produces clean per-structure output layouts under a single output_root and returns a brief output contract (output_root_rel, representative directory, processed structure count, and material overrides).

Quick Start

Prepare a VASP relaxation input set for the provided structures using vasp_relax_prepare and place the execution-ready folder under the specified output_root.

Frequently Asked Questions about vasp-input-preparation

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

FAQPage Schema
How do I prepare VASP input files for bulk, slab, and gas-phase relaxation?▼

VASP input preparation applies vasp_relax_prepare for relaxations and vasp_sp_prepare for static calculations. It enforces regime-specific constraints for bulk, slab, and gas systems, producing clean execution-ready input trees with correct INCAR and KPOINTS files.

Can I override default INCAR parameters like ENCUT and EDIFF for VASP calculations?▼

Yes, you can override INCAR parameters while the tool respects built-in presets for ENCUT, EDIFF, and smearing. It validates element maps for MAGMOM, LDAUU, and LDAUJ, and allows null values to remove optional keys from the generated VASP inputs.

What is the correct way to set up KPOINTS for VASP static calculations?▼

Setting up KPOINTS for VASP static calculations is handled by applying specific k-point policies based on the selected calculation regime. The preparation tool automatically configures k-point densities and schemes suitable for bulk, slab, or gas-phase single-point jobs.

Does VASP input preparation support DFT+U and dispersion correction toggles?▼

VASP input preparation supports DFT+U and dispersion corrections by surfacing important method toggles like use_d3 and use_dft_plus_u. It reports any non-default method switches that materially affect execution and interpretation of the calculation results.

Why does setting relax_cell to true fail for slab and gas-phase VASP calculations?▼

Setting relax_cell to true fails for slab and gas-phase VASP calculations because the preparation tool prevents invalid parameter combinations. It enforces correct calc_type regimes, ensuring that cell relaxation is only applied to appropriate bulk system geometries.

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