Agent skill

Dos Analysis

by Hello-QM in Hello-QM/catgo-LRG

A skill your agent uses when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.

AGPL-3.0Auto-check passed

Install Dos Analysis

skills CLI
$ npx skills add Hello-QM/catgo-LRG --skill dos-analysis -a claude-code

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

GitHub CLI
$ gh skill install Hello-QM/catgo-LRG dos-analysis --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/dos-analysis .claude/skills/dos-analysis && 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/

Facts

Skill name
dos-analysis
GitHub stars
205
Token cost
~1.4k tokens
SKILL.md length
400 words
Files
1
Skills in repo
75
Repo updated
First seen
Licence
AGPL-3.0

At a glance

A skill your agent uses when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.

  • Works in 6 steps: Never use ISMEAR=1 (Methfessel-Paxton)… → NEDOS=301 (VASP default) gives very… → LORBIT=11 is required for PDOS. Without… → …
  • The user asks about density of states (DOS)
  • SKILL.md covers Overview, MCP Tool: catgo_analyze, Workflow for DOS Analysis and Python API, plus 4 more sections
  • Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Dos Analysis is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.

Its SKILL.md is about 1.4k 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.

When your agent uses it

  • The user asks about density of states (DOS)
  • Projected DOS (PDOS)
  • Spin-resolved DOS
  • Electronic structure analysis from completed DFT calculations

Example prompts

  • “/dos-analysis”

Requirements

  • Python 3

Workflow steps

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

  1. Never use ISMEAR=1 (Methfessel-Paxton) for DOS -- it produces negative
  2. NEDOS=301 (VASP default) gives very coarse DOS. Use at least 2001-3001.
  3. LORBIT=11 is required for PDOS. Without it, only total DOS is available.
  4. Always do DOS as a separate single_point after geo_opt. The DOS from
  5. For d-band center, select only surface layer atoms. Including bulk atoms
  6. Band gap from DOS can be noisy -- compare with the band structure if

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 json and 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

Dos Analysis loads about 1.4k tokens when it runs. Until then it costs about 47 tokens; SKILL.md has 400 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~47
When it runs · the whole SKILL.md, loaded when a task matches
~1.4k

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). 400 words, ~1,427 tokens.

Download SKILL.mdSave it as .claude/skills/dos-analysis/SKILL.md (or your agent's skills folder).
name
dos-analysis
description
Use when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.

DOS and Electronic Structure Analysis

Overview

Density of states (DOS) analysis extracts electronic structure information from completed DFT calculations. Key quantities:

  • Total DOS: overall electronic structure, band gap identification
  • PDOS: orbital-resolved contributions from specific atoms
  • d-band center: catalytic activity descriptor (higher = stronger binding)
  • Spin-resolved DOS: magnetic ordering, spin polarization

MCP Tool: catgo_analyze

Total DOS
json
{"tool": "catgo_analyze", "arguments": {
  "action": "dos",
  "workflow_id": "wf_abc",
  "task_id": "task_sp",
  "dos_type": "total"
}}
Projected DOS (PDOS)
json
{"tool": "catgo_analyze", "arguments": {
  "action": "dos",
  "workflow_id": "wf_abc",
  "task_id": "task_sp",
  "dos_type": "projected",
  "atom_indices": [0, 1, 2, 3],
  "orbitals": ["d"]
}}
d-Band Center
json
{"tool": "catgo_analyze", "arguments": {
  "action": "dos",
  "workflow_id": "wf_abc",
  "task_id": "task_sp",
  "dos_type": "dband",
  "atom_indices": [0, 1, 2, 3]
}}

Returns:

  • d_band_center: energy relative to Fermi level (eV)
  • d_band_width: standard deviation of d-band (eV)
  • d_band_filling: fraction of d-band occupied (0-1)

Workflow for DOS Analysis

DOS requires a completed single_point or geo_opt calculation with appropriate VASP settings.

VASP Settings for DOS
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_dos",
  "task_type": "single_point",
  "params": {
    "software": "vasp",
    "ENCUT": 520,
    "ISMEAR": -5,
    "NEDOS": 3001,
    "LORBIT": 11,
    "system_name": "DOS calculation"
  }
}}

Key VASP parameters:

  • ISMEAR = -5: tetrahedron method with Blochl corrections (accurate DOS)
  • NEDOS = 3001: number of DOS grid points (default 301 is too coarse)
  • LORBIT = 11: write projected DOS (DOSCAR with atom/orbital decomposition)
Two-Step Pattern: Relax then DOS
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_dos",
  "task_type": "geo_opt",
  "params": {"software": "vasp", "ENCUT": 520, "system_name": "relax"}
}}
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_dos",
  "task_type": "single_point",
  "depends_on": "task_relax",
  "params": {
    "software": "vasp", "ENCUT": 520,
    "ISMEAR": -5, "NEDOS": 3001, "LORBIT": 11,
    "system_name": "DOS"
  }
}}

Python API

python
from catgo.workflow import Workflow

wf = Workflow("DOS analysis - Pt(111)")

inp = wf.add_task("structure_input", structure=pt_slab_json)

# Step 1: Geometry optimization
opt = wf.add_task("geo_opt",
    structure=inp.output.structure,
    software="vasp", ENCUT=520)

# Step 2: DOS single-point on relaxed structure
dos_sp = wf.add_task("single_point",
    structure=opt.output.structure,
    software="vasp", ENCUT=520,
    ISMEAR=-5, NEDOS=3001, LORBIT=11)

# Step 3: Post-process DOS
dos = wf.add_task("dos_analysis",
    doscar=dos_sp.output.doscar,
    atom_indices=[0, 1, 2, 3],
    orbitals=["d"],
    compute_dband=True)

wf.submit()

d-Band Center Theory

The d-band model (Hammer-Norskov) relates catalytic activity to the d-band center position relative to the Fermi level:

epsilon_d = integral(E * rho_d(E) dE) / integral(rho_d(E) dE)

Integrated over occupied states (up to Fermi level).

d-band centerAdsorbate bindingCatalytic implication
Higher (closer to E_F)StrongerMore reactive, may over-bind
Lower (further from E_F)WeakerLess reactive, may under-bind
Surface vs Bulk d-Band

Surface atoms have narrower d-bands (fewer neighbors) and higher d-band centers than bulk atoms. Always select surface atom indices for catalysis analysis.

Spin-Resolved DOS

For magnetic systems (Fe, Co, Ni, oxides), enable spin polarization:

json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_dos",
  "task_type": "single_point",
  "params": {
    "software": "vasp", "ENCUT": 520,
    "ISPIN": 2, "ISMEAR": -5, "NEDOS": 3001, "LORBIT": 11,
    "system_name": "spin-DOS"
  }
}}

Spin-resolved DOS returns separate up/down channels. The magnetic moment per atom equals the integral of (rho_up - rho_down) up to E_F.

Show full SKILL.md (151 more words)Show less

Orbital Channels

Available orbital projections for PDOS:

ChannelOrbitalsUse Case
"s"sMain group elements
"p"px, py, pzO, N, C, S
"d"dxy, dyz, dxz, dz2, dx2-y2Transition metals
"f"7 f-orbitalsLanthanides, actinides

Specific sub-orbitals: "dz2", "dx2-y2", "dxy", "dxz", "dyz"

Common Pitfalls

  1. Never use ISMEAR=1 (Methfessel-Paxton) for DOS -- it produces negative DOS artifacts. Use ISMEAR=-5 (tetrahedron) for static DOS calculations.
  2. NEDOS=301 (VASP default) gives very coarse DOS. Use at least 2001-3001.
  3. LORBIT=11 is required for PDOS. Without it, only total DOS is available.
  4. Always do DOS as a separate single_point after geo_opt. The DOS from a relaxation run uses the smearing from NSW>0 and is unreliable.
  5. For d-band center, select only surface layer atoms. Including bulk atoms averages out the surface electronic signature.
  6. Band gap from DOS can be noisy -- compare with the band structure if precise gap values are needed.

© Hello-QM, AGPL-3.0. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

Just SKILL.md in .claude/skills/dos-analysis of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Dos Analysis 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.

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Project Status Artifactanthropics/claude-plugins-official38k—~5.1kAutomated safety check: PassApache-2.0
Robius State Managementsickn33/agentic-awesome-skills47k2 repos~3.3kAutomated safety check: PassMIT
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Questions about Dos Analysis

What does Dos Analysis do?

A skill your agent uses when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations. Dos Analysis is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.

When should I use Dos Analysis?

Dos Analysis fits situations like: the user asks about density of states (DOS); projected DOS (PDOS); spin-resolved DOS; electronic structure analysis from completed DFT calculations.

How do I install Dos Analysis in Claude Code?

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

How do I install Dos Analysis in Codex?

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

Can I use Dos Analysis 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 dos-analysis -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/dos-analysis, .gemini/skills/dos-analysis, .github/skills/dos-analysis and .opencode/skills/dos-analysis in your project.

What does Dos Analysis need to run?

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

Does Dos Analysis 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 Dos Analysis 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 Dos Analysis use?

Dos Analysis 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 Dos Analysis use?

About 1.4k tokens (SKILL.md is roughly 5.7k 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 Dos Analysis?

Skills that share tags, products or a category with Dos Analysis: Project State Governor (sickn33/agentic-awesome-skills, 47k stars), Find Project Anomalies (penpot/penpot, 61k stars), Project Status Artifact (anthropics/claude-plugins-official, 38k stars) and Robius State Management (sickn33/agentic-awesome-skills, 47k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Dos Analysis?

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.