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electronic

Prepare SIESTA DOS, PDOS, and band-structure analysis inputs from converged contexts.

124|25|Updated Feb 20, 2026
Search Tags:#band-structure#dos#siesta#input-preparation#electronic-analysis#pdos#converged-context
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill electronic
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: electronic
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-siesta/electronic
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill electronic

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Prepare post-ground-state SIESTA electronic-analysis inputs from a previously converged context, ensuring prerequisites and compatible settings are in place.

Core Features & Use Cases

  • Verify that a converged SIESTA context exists and is compatible with the requested analysis.
  • Prepare analysis-specific input controls (DOS/PDOS/band-like workflows) and report assumptions.
  • Do not submit or execute jobs; provide a handoff to the execution stage when requested.

Quick Start

Provide a converged Siesta context and the desired analysis (e.g., DOS, PDOS, or band-structure) to generate the post-ground-state electronic inputs.

Frequently Asked Questions about electronic

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

FAQPage Schema
How do I prepare SIESTA input files for DOS and band-structure analysis?▼

You need a previously converged SIESTA ground-state context to prepare electronic-analysis inputs. This Skill verifies prerequisite compatibility and assembles analysis-specific controls for DOS, PDOS, or band-structure workflows without executing jobs.

What is required to generate PDOS input files from a converged SIESTA calculation?▼

Generating PDOS inputs requires a compatible converged SIESTA context. The Skill verifies prerequisite settings, assembles PDOS-specific controls, and outputs an input update report plus a handoff note to the execution stage.

Can I execute SIESTA band-structure calculations directly after input preparation?▼

No, this Skill does not submit or execute SIESTA jobs. It prepares post-ground-state electronic-analysis inputs and provides a handoff note to the execution stage when requested, ensuring prerequisites are verified before you run the analysis.

Does SIESTA electronic-analysis input setup work without a converged ground state?▼

No, a converged SIESTA ground-state context is a strict prerequisite. The Skill verifies that a compatible converged context exists before assembling DOS, PDOS, or band-structure analysis-specific controls to ensure valid input setup.

Why does my SIESTA post-converged electronic input preparation report assumptions?▼

It reports assumptions to ensure transparent setup of post-converged SIESTA electronic-analysis inputs. By verifying prerequisites and documenting assumptions, the generated input update report clarifies the exact controls applied for your DOS, PDOS, or band-structure workflow.

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