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computational-input

Use when the user asks to generate DFT input files (VASP, Quantum ESPRESSO, LAMMPS), optimize structures with ML potentials (MACE, CHGNet, M3GNet), compute energy, or set up any computational chemistry calculation.

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Hello-QM/catgo-LRG星标 208(GitHub 208 + cccskills 0)

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包含的文件（1）

SKILL.md3.0 KB

SKILL.md（原文）

安装前可以查看交给 AI 代理的指令内容。

Computational Input Generation

Quick Decision Guide

Task	Tool
VASP input (INCAR/POSCAR/KPOINTS)	`catgo_vasp_generate`
Quantum ESPRESSO pw.x input	`catgo_qe_generate`
LAMMPS input + data file	`catgo_lammps_generate`
Multi-stage LAMMPS simulation	`catgo_lammps_sequential`
ML potential relaxation	`catgo_optimize`
Single-point energy/forces	`catgo_energy`
List available calculators	`catgo_calculators`

VASP Input

`catgo_vasp_generate`

Calculation types: opt, scf, freq, bader, dos, ddec, elf
Key params: encut (default 450 eV), gga ("PE"=PBE), ispin (2=spin-polarized), ivdw (12=D3-BJ), kspacing, fixed_indices/fixed_z_below

Common patterns:

Bulk optimization: calculation_type="opt", isif=3 (relax cell+ions)
Slab optimization: calculation_type="opt", isif=2, fixed_z_below=Z
DOS: calculation_type="dos", dense k-mesh

Call catgo_vasp_calc_types to list all available types with defaults.

Quantum ESPRESSO Input

`catgo_qe_generate`

Calculation types: scf, relax, vc-relax, nscf, bands
Key params: ecutwfc (default 60 Ry), ecutrho (default 480 Ry), kspacing, occupations, smearing ("mv"=Marzari-Vanderbilt), nspin

Call catgo_qe_templates for recommended settings per calculation type.

LAMMPS Input

`catgo_lammps_generate`

Simulation types: minimize, nve, nvt, npt
Key params: pair_style, pair_coeff, potential_file, temperature, pressure

`catgo_lammps_sequential` — Multi-stage MD protocol:

{"stages": [
  {"name": "minimize", "simulation_type": "minimize"},
  {"name": "heat", "simulation_type": "nvt", "temperature": 300, "run_steps": 10000},
  {"name": "equilibrate", "simulation_type": "npt", "temperature": 300, "run_steps": 50000},
  {"name": "production", "simulation_type": "nvt", "temperature": 300, "run_steps": 100000}
]}

Call catgo_lammps_pair_styles for available force fields. Call catgo_lammps_validate before generating to check configuration.

ML Potential Optimization

`catgo_optimize`

Quick relaxation using ML interatomic potentials:

mace: Best accuracy for most systems
chgnet: Good for oxides
m3gnet: General purpose
emt: Fast, metals only (testing)

Params: fmax (default 0.05 eV/A), max_steps (200), relax_cell (True to relax lattice)

`catgo_energy` — Single-point energy + forces without optimization.

Workflow Recipes

ML Pre-Optimization then DFT

catgo_optimize(calculator="mace", fmax=0.05) → 2. catgo_vasp_generate(calculation_type="opt")

VASP Slab Calculation

Build slab → 2. catgo_vasp_generate(calculation_type="opt", isif=2, fixed_z_below=Z, encut=520)

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abinit

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中文简介正在准备中。当前显示原文说明。