using-quantum-espresso

Name: using-quantum-espresso
Availability: InStock
Author: QuantumBFS

Automate Quantum ESPRESSO workflows for electron-phonon coupling and QMC orbital generation.

60|92|Updated Apr 30, 2026

Search Tags:#physics #hpc #dft #quantum-espresso #superconductivity #qmcpack

Ready to run

npx skills add https://github.com/QuantumBFS/quantum.harness --skill using-quantum-espresso

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: using-quantum-espresso
Source: https://github.com/QuantumBFS/quantum.harness/tree/main/skills/using-quantum-espresso
Command: npx skills add https://github.com/QuantumBFS/quantum.harness --skill using-quantum-espresso

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

This skill manages the complex, multi-stage workflows required for Quantum ESPRESSO simulations, preventing common configuration errors and ensuring reproducible results in electron-phonon coupling and QMC orbital generation.

Core Features & Use Cases

DFPT/EPC Workflow: Automates the generation of SCF, PHonon, and alpha2F inputs to calculate superconducting Tc estimates.
QMCPACK Orbital Generation: Streamlines the conversion of QE plane-wave orbitals into ESHDF format for high-accuracy QMC calculations.
Error Mitigation: Provides standardized templates and failure-mode diagnostics to handle common cluster-computing pitfalls like scratch-file corruption or parallel-launch mismatches.

Quick Start

Use the using-quantum-espresso skill to initialize the DFPT workflow for a new material structure by following the provided preparation checklist.

Frequently Asked Questions about using-quantum-espresso

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

FAQPage Schema

How do I automate Quantum ESPRESSO workflows for electron-phonon coupling calculations?▼

Automate Quantum ESPRESSO electron-phonon coupling workflows by generating standardized SCF, PHonon, and alpha2F inputs to estimate superconducting Tc while preventing common configuration errors.

What is the best way to convert QE plane-wave orbitals into ESHDF format for QMCPACK?▼

Convert QE plane-wave orbitals into ESHDF format for QMCPACK by automating the pw2qmcpack conversion step, streamlining high-accuracy QMC calculations from prior QE outputs.

How does DFPT workflow automation handle multi-step simulations on HPC clusters?▼

DFPT workflow automation handles multi-step simulations on HPC clusters by managing parallel resources, validating computational convergence, and ensuring consistent input provenance across SCF, NSCF, and DFPT stages.

Why do my parallel-launch mismatches cause Quantum ESPRESSO simulations to fail?▼

Parallel-launch mismatches cause Quantum ESPRESSO simulations to fail due to inconsistent resource configurations, which standardized templates and failure-mode diagnostics mitigate.

Can I run SCF, NSCF, and DFPT steps sequentially without manual intervention?▼

You can run SCF, NSCF, and DFPT steps sequentially without manual intervention by orchestrating the complex multi-stage simulation workflows, monitoring progress, and validating convergence automatically.

Do I need specific material structure inputs to initialize the DFPT workflow?▼

You need specific material structure inputs to initialize the DFPT workflow, guided by a preparation checklist that ensures proper setup for calculating superconducting properties.