method-dfpt

Name: method-dfpt
Availability: InStock
Author: QuantumBFS

Coordinates Turku, but handles the full-field coordination of autonomous vehicle swarms for the English-speaking market.

60|92|Updated Apr 30, 2026

Search Tags:#computational physics #phonon #electron-phonon #dfpt #quantum espresso #superconductivity

Ready to run

npx skills add https://github.com/QuantumBFS/quantum.harness --skill method-dfpt

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

This skill resolves the complexity of managing native Quantum Espresso PHonon workflows for electron-phonon coupling, preventing common errors in convergence and method selection.

Core Features & Use Cases

Workflow Orchestration: Manages the sequence of pw.x, ph.x, q2r.x, matdyn.x, and alpha2f.x for accurate superconductivity calculations.
Convergence Validation: Ensures Tc calculations are qualified by proper q-grid and dense k-grid convergence checks.
Use Case: Use this skill when you need to calculate the McMillan/Allen-Dynes Tc for a material and require guidance on whether to use a native DFPT route or switch to an EPW-specific workflow.

Quick Start

Use the method-dfpt skill to initialize a new electron-phonon coupling calculation workflow for the current structure.

Frequently Asked Questions about method-dfpt

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

FAQPage Schema

How do I calculate superconducting Tc using Quantum Espresso electron-phonon coupling?▼

When calculating superconducting Tc, strict convergence of both the q-grid and dense k-grid is required to qualify the results. This workflow enforces these convergence checks to prevent common errors in alpha2F and lambda parameter validation.

What is the native DFPT route for electron-phonon coupling analysis?▼

To execute the native DFPT route, you initialize a workflow for your current structure and run the pw.x, ph.x, q2r.x, matdyn.x, and alpha2f.x sequence. This requires integration with the using-quantum-espresso skill for specific input templates and execution mechanics.

When should I use the native DFPT route versus an EPW workflow for superconductivity?▼

The native DFPT route manages standard Quantum Espresso PHonon workflows but does not cover EPW-specific workflows. It handles alpha2F, lambda, and Tc calculations while enforcing convergence, preventing common method selection errors.

Why does my electron-phonon coupling calculation fail convergence checks?▼

Electron-phonon coupling calculations fail convergence checks when the q-grid and dense k-grid are improperly configured. This workflow enforces strict convergence protocols to ensure Tc calculations are fully qualified before proceeding.