Agent skill

Vasp Band

VASP band structure calculation. An agent skill from Hello-QM/catgo-LRG.

AGPL-3.0Auto-check passed

Install Vasp Band

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill vasp-band -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG vasp-band --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/vasp-band .claude/skills/vasp-band && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Paste into Claude Code

Install the "vasp-band" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band into .claude/skills/vasp-band/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-band", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill vasp-band -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG vasp-band --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/vasp-band .agents/skills/vasp-band && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "vasp-band" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band into .agents/skills/vasp-band/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-band", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill vasp-band -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG vasp-band --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/vasp-band .cursor/skills/vasp-band && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "vasp-band" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band into .cursor/skills/vasp-band/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-band", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/vasp-band

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill vasp-band -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG vasp-band --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/vasp-band .gemini/skills/vasp-band && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "vasp-band" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band into .gemini/skills/vasp-band/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-band", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG vasp-band

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill vasp-band -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/vasp-band .github/skills/vasp-band && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "vasp-band" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band into .github/skills/vasp-band/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-band", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill vasp-band -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG vasp-band --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/vasp-band .opencode/skills/vasp-band && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "vasp-band" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-band into .opencode/skills/vasp-band/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-band", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: vasp-band
GitHub stars: 205
Token cost: ~1.7k tokens
SKILL.md length: 320 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

VASP band structure calculation. An agent skill from Hello-QM/catgo-LRG.

Works in 2 steps: Single point (SCF) — compute… → Band calculation (non-SCF) — read the…
SKILL.md covers Why Two Steps?, Full Band Structure Workflow, MCP Workflow and High-Symmetry K-Path, plus 5 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Vasp Band is an agent skill from Hello-QM/catgo-LRG. VASP band structure calculation. Two-step workflow with SCF charge density followed by non-SCF band calculation along high-symmetry k-path.

Its SKILL.md is about 1.7k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.

The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

Example prompts

“/vasp-band”

Requirements

Python 3

Workflow steps

2 steps, taken from the first numbered list in SKILL.md.

Single point (SCF) — compute self-consistent charge density with a uniform k-mesh
Band calculation (non-SCF) — read the converged CHGCAR and compute eigenvalues along the high-symmetry k-path without updating the charge…

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. It shows what the files ask for, not the result of running them.

Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
No scripts in the folder and no shell commands in SKILL.md (its code samples are python).
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.

Context cost

Vasp Band loads about 1.7k tokens when it runs. Until then it costs about 37 tokens; SKILL.md has 320 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~37
When it runs · the whole SKILL.md, loaded when a task matches: ~1.7k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.

SKILL.md

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 320 words, ~1,657 tokens.

Download SKILL.mdSave it as .claude/skills/vasp-band/SKILL.md (or your agent's skills folder).

name: vasp-band
description: VASP band structure calculation. Two-step workflow with SCF charge density followed by non-SCF band calculation along high-symmetry k-path.

VASP Band Structure Calculation

Compute electronic band structure along high-symmetry k-point paths. Requires a two-step process: self-consistent charge density, then non-SCF calculation along the k-path.

Why Two Steps?

Single point (SCF) — compute self-consistent charge density with a uniform k-mesh
Band calculation (non-SCF) — read the converged CHGCAR and compute eigenvalues along the high-symmetry k-path without updating the charge density

This separation is necessary because the high-symmetry k-path does not provide uniform Brillouin zone sampling needed for SCF convergence.

Full Band Structure Workflow

python

from catgo.workflow import Workflow
from catgo.workflow.builtins import geo_opt, single_point

wf = Workflow("TiO2 band structure")
struct = wf.add_task("structure_input", structure=structure_json)

# Step 1: Optimize (skip if already relaxed)
opt = wf.add_task(geo_opt, structure=struct.output.structure,
                  ISIF=3, system_name="relax")

# Step 2: SCF single point to generate CHGCAR
scf = wf.add_task(single_point, structure=opt.output.structure,
                  LCHARG=True,     # Write CHGCAR
                  EDIFF=1e-6,      # Tight convergence
                  system_name="SCF")

# Step 3: Non-SCF band calculation
band = wf.add_task(single_point, structure=opt.output.structure,
                   ICHARG=11,       # Read CHGCAR, do not update
                   LORBIT=11,       # Projected band character
                   LCHARG=False,
                   LWAVE=False,
                   kpath_mode="auto",  # Auto-detect high-symmetry path
                   kpath_density=40,   # Points per segment
                   system_name="bands")

wf.submit()

MCP Workflow

catgo_workflow_engine(action="create", params={"name": "Band structure"})

# Input structure
catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "structure_input",
  "structure": "<json>"
})

# SCF single point
catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "single_point",
  "software": "vasp",
  "structure": "{{t_001.output.structure}}",
  "LCHARG": true,
  "EDIFF": 1e-6,
  "system_name": "SCF"
})

# Non-SCF band calculation
catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "single_point",
  "software": "vasp",
  "structure": "{{t_001.output.structure}}",
  "ICHARG": 11,
  "LORBIT": 11,
  "kpath_mode": "auto",
  "kpath_density": 40,
  "system_name": "bands"
})

catgo_workflow_engine(action="submit", params={"workflow_id": "wf_xxx"})

High-Symmetry K-Path

Automatic Path Detection

Set kpath_mode="auto" to let the engine detect the Bravais lattice and generate the standard k-path. This works for most crystal systems.

Manual K-Path

For custom paths, specify k-points explicitly:

python

band = wf.add_task(single_point, structure=opt.output.structure,
                   ICHARG=11,
                   kpath_mode="manual",
                   kpath_points={
                       "G": [0.0, 0.0, 0.0],
                       "X": [0.5, 0.0, 0.0],
                       "M": [0.5, 0.5, 0.0],
                       "G2": [0.0, 0.0, 0.0],
                       "R": [0.5, 0.5, 0.5],
                   },
                   kpath_segments=["G-X", "X-M", "M-G2", "G2-R"],
                   kpath_density=40,
                   system_name="bands")

Common K-Paths by Crystal System

System	Path	Example
FCC	G-X-W-K-G-L-U-W-L-K	Cu, Al, Pt
BCC	G-H-N-G-P-H	Fe, W, Cr
HCP	G-M-K-G-A-L-H-A	Ti, Ru, Co
Tetragonal	G-X-M-G-Z-R-A-Z	TiO2 rutile
Simple cubic	G-X-M-G-R-X	SrTiO3

Key Parameters

Parameter	Value	Purpose
ICHARG	11	Read CHGCAR, non-self-consistent
LORBIT	11	Atom- and orbital-projected bands
NBANDS	auto	Number of bands (increase for unoccupied states)
LCHARG	False	Do not overwrite CHGCAR from SCF step
LWAVE	False	Do not write WAVECAR (saves disk)
kpath_density	40	K-points per segment (more = smoother bands)

Spin-Polarized Band Structure

For magnetic systems:

python

scf = wf.add_task(single_point, structure=s,
                  LCHARG=True, ISPIN=2,
                  MAGMOM="2*5.0 4*0.6",
                  system_name="SCF_spin")

band = wf.add_task(single_point, structure=s,
                   ICHARG=11, ISPIN=2, LORBIT=11,
                   kpath_mode="auto", kpath_density=40,
                   system_name="bands_spin")

Hybrid Functional Band Structure (HSE06)

HSE06 band structure is expensive but more accurate for band gaps:

python

scf = wf.add_task(single_point, structure=s,
                  LCHARG=True, LHFCALC=True, HFSCREEN=0.2,
                  AEXX=0.25, ALGO="Damped", TIME=0.4,
                  system_name="SCF_HSE")

band = wf.add_task(single_point, structure=s,
                   ICHARG=11, LHFCALC=True, HFSCREEN=0.2,
                   AEXX=0.25, ALGO="Damped", TIME=0.4,
                   kpath_mode="auto", kpath_density=20,
                   system_name="bands_HSE")

Note: HSE band calculations are 10-100x more expensive than PBE. Use a lower kpath_density (20) and fewer NBANDS.

Combined DOS + Band Structure

Run both from the same SCF calculation:

python

scf = wf.add_task(single_point, structure=opt.output.structure,
                  LCHARG=True, EDIFF=1e-6, system_name="SCF")

# DOS branch
dos_sp = wf.add_task(single_point, structure=opt.output.structure,
                     ISMEAR=-5, NEDOS=3001, LORBIT=11,
                     system_name="DOS")

# Band branch
band = wf.add_task(single_point, structure=opt.output.structure,
                   ICHARG=11, LORBIT=11,
                   kpath_mode="auto", kpath_density=40,
                   system_name="bands")

Troubleshooting

Problem	Fix
Bands look wrong / discontinuous	CHGCAR from SCF may be on different k-mesh. Ensure SCF used uniform mesh
Band gap too small (PBE)	Expected — PBE underestimates gaps. Use HSE06 for accurate gaps
Missing unoccupied bands	Increase NBANDS (default may cut off conduction bands)
ICHARG=11 error	CHGCAR must exist from SCF step. Check SCF completed with LCHARG=True
Very slow HSE	Normal — reduce kpath_density, reduce NBANDS, use more nodes

Files

Just SKILL.md in .claude/skills/vasp-band of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Vasp Band next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Vasp Band compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
Vasp Band this skillHello-QM/catgo-LRG	205	—	~1.7k	Automated safety check: Pass	AGPL-3.0	19 days ago
Eol Resistor Calculatorsickn33/agentic-awesome-skills	47k	1 repos	~3.5k	Automated safety check: Pass	MIT	2 days ago
Bandjinzhezenggroup/computational-chemistry-agent-skills	148	—	~411	Automated safety check: Pass	LGPL-3.0-or-later	2 days ago
Metric Calculatorjeremylongshore/tons-of-skills-marketplace	2.8k	—	~563	Automated safety check: Pass	MIT	yesterday
Retention Calculatorjeremylongshore/tons-of-skills-marketplace	2.8k	—	~573	Automated safety check: Pass	MIT	yesterday
Throughput Calculatorjeremylongshore/tons-of-skills-marketplace	2.8k	—	~577	Automated safety check: Pass	MIT	yesterday

Similar skills

Eol Resistor Calculator
sickn33/agentic-awesome-skills
Calculates and validates end-of-line (EOL, SEOL, DEOL, TEOL) resistor loops for intrusion alarm panels (Honeywell, DSC, Paradox, Bosch) with wire gauge drop and state tables.
47k GitHub starsUsed in 1 repo~3.5k tokens
Auto-check passed
Band
jinzhezenggroup/computational-chemistry-agent-skills
Prepare VASP band-structure workflow inputs from existing SCF context and user-specified band-path settings.
148 GitHub stars~411 tokensUpdated 2 days ago
Auto-check passed
Metric Calculator
jeremylongshore/tons-of-skills-marketplace
Configure and manage - Calculate metric calculator operations.
2.8k GitHub stars~563 tokensUpdated yesterday
Product & Project ManagementAuto-check passed
Retention Calculator
jeremylongshore/tons-of-skills-marketplace
Configure and manage - Calculate retention calculator operations.
2.8k GitHub stars~573 tokensUpdated yesterday
Data & AnalyticsAuto-check passed
Throughput Calculator
jeremylongshore/tons-of-skills-marketplace
Calculate throughput calculator operations. An agent skill from jeremylongshore/tons-of-skills-marketplace.
2.8k GitHub stars~577 tokensUpdated yesterday
Testing & QAAuto-check passed
Calculator
Code-and-Sorts/awesome-copilot-agents
Performs arbitrary-precision arithmetic calculations including addition, subtraction, multiplication, division, and exponents.
580 GitHub starsUsed in 1 repo~470 tokens
Auto-check passed

Questions about Vasp Band

What does Vasp Band do?

VASP band structure calculation. An agent skill from Hello-QM/catgo-LRG. Vasp Band is an agent skill from Hello-QM/catgo-LRG. VASP band structure calculation.

How do I install Vasp Band in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill vasp-band -a claude-code`. Or copy the skill folder (.claude/skills/vasp-band in Hello-QM/catgo-LRG) into .claude/skills/vasp-band in your project. Claude Code loads it when a task matches its description.

How do I install Vasp Band in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill vasp-band -a codex`. Or copy the skill folder (.claude/skills/vasp-band in Hello-QM/catgo-LRG) into .agents/skills/vasp-band in your project. Codex loads it when a task matches its description.

Can I use Vasp Band in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add Hello-QM/catgo-LRG --skill vasp-band -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/vasp-band, .gemini/skills/vasp-band, .github/skills/vasp-band and .opencode/skills/vasp-band in your project.

What does Vasp Band need to run?

SKILL.md names no scripts, command-line tools or credentials: Vasp Band is instructions for the agent only. Our summary lists: Python 3.

Does Vasp Band access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Vasp Band safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.

What licence does Vasp Band use?

Vasp Band is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Vasp Band use?

About 1.7k tokens (SKILL.md is roughly 6.6k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Vasp Band?

Skills that share tags, products or a category with Vasp Band: Eol Resistor Calculator (sickn33/agentic-awesome-skills, 47k stars), Band (jinzhezenggroup/computational-chemistry-agent-skills, 148 stars), Metric Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars) and Retention Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Vasp Band?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Vasp Band

Facts

At a glance

What it does

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Context cost

Safety

SKILL.md

VASP Band Structure Calculation

Why Two Steps?

Full Band Structure Workflow

MCP Workflow

High-Symmetry K-Path

Automatic Path Detection

Manual K-Path

Common K-Paths by Crystal System

Key Parameters

Spin-Polarized Band Structure

Hybrid Functional Band Structure (HSE06)

Combined DOS + Band Structure

Troubleshooting

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Vasp Band