siesta

Automate SIESTA DFT workflow creation, SCF setup, and geometry optimization on HPC.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #hpc #dft #siesta #input-template #pseudopotentials #nao

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill siesta

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: siesta
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill siesta

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Generate and manage SIESTA DFT calculations for NAO-based, linear-scaling, or user-requested runs.

Core Features & Use Cases

Automates SIESTA workflow creation, SCF setup, and geometry optimization.
Supports NAO basis sets and linear-scaling DFT workflows for large systems.
Use Case: A researcher requests a SIESTA run on an HPC cluster with appropriate pseudopotentials and input templates.

Quick Start

Set up a SIESTA workflow on the HPC by providing the input template and pseudopotentials, then execute the calculation.

Frequently Asked Questions about siesta

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

FAQPage Schema

How do I automate SIESTA DFT calculations on an HPC cluster?▼

Automating SIESTA DFT calculations on an HPC cluster requires providing input templates and .psf or .psml pseudopotentials, then executing the run through CatGo's workflow engine, which manages SCF setups and geometry optimizations.

When do I need to use linear-scaling DFT for large systems?▼

You need linear-scaling DFT for large systems when standard computational methods become too resource-intensive. The SIESTA workflow supports NAO-based linear-scaling scenarios specifically designed to handle these large-system calculations efficiently on HPC infrastructure.

Do I need specific pseudopotential formats to run SIESTA workflows?▼

Yes, running SIESTA workflows requires pseudopotentials in either .psf or .psml formats. Additionally, you must have SIESTA binaries installed on the HPC cluster and integrate with CatGo's workflow engine to execute the calculations properly.

What is the best way to set up SCF and geometry optimization in SIESTA?▼

The best way to set up SCF and geometry optimization in SIESTA is by using an automated workflow engine like CatGo. This approach handles the generation of input templates and manages the NAO-based DFT calculation steps from initial SCF setup through final geometry relaxation.

Can I use NAO basis sets for user-requested SIESTA calculations?▼

Yes, you can use NAO basis sets for user-requested SIESTA calculations. The workflow automation supports NAO-based DFT, allowing researchers to generate and manage tailored runs on an HPC cluster by supplying the appropriate pseudopotentials and input templates.