dft-qe

Generate Quantum ESPRESSO input tasks from structures and DFT settings.

124|25|Updated Feb 20, 2026

Search Tags:#structure #kpoints #dft #input-generation #quantum-espresso #qe #pseudopotentials

Ready to run

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-qe

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: dft-qe
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-qe
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-qe

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Generate QE input tasks from a user-provided structure and DFT settings to streamline the preparation of Quantum ESPRESSO inputs without manual scripting.

Core Features & Use Cases

Build QE input files for SCF, NSCF, relax, vc-relax, MD, bands, DOS, and phonon calculations from a structure and DFT settings.
Validate essential inputs (structure availability, pseudopotentials mapping, cutoffs, and k-point settings) and organize the task directory for downstream submission.
Document assumptions and clearly flag missing or ambiguous parameters for user confirmation.

Quick Start

Provide a user-provided structure and minimal DFT settings, and run the skill to generate the QE input task directory.

Frequently Asked Questions about dft-qe

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

FAQPage Schema

How do I generate Quantum ESPRESSO input files for SCF and relax calculations?▼

To generate Quantum ESPRESSO input files for SCF and relax calculations, provide a structure file and minimal DFT settings like calculation type, ecutwfc, and pseudopotentials. The skill validates these parameters and outputs a runnable input file within a prepared task directory.

What DFT parameters are required to create a QE input task?▼

Creating a QE input task requires minimal DFT parameters: calculation type, input_dft, ecutwfc, pseudo_dir, and pseudopotentials. You must also provide a user-provided structure file to map the pseudopotentials and generate the runnable input.

Can I build input files for phonon and DOS calculations from a structure file?▼

Yes, you can build input files for phonon and DOS calculations from a structure file. The skill supports common QE workflows including SCF, NSCF, relax, vc-relax, MD, bands, DOS, and phonons, organizing the outputs into a task directory ready for submission.

Does the QE input generation process validate k-point and cutoff settings?▼

Yes, the QE input generation process validates essential inputs including structure availability, pseudopotentials mapping, cutoffs, and k-point settings. It clearly flags missing or ambiguous parameters for user confirmation before finalizing the task directory.

What is the best way to automate Quantum ESPRESSO input preparation without manual scripting?▼

The best way to automate Quantum ESPRESSO input preparation without manual scripting is to use a generation tool that takes a structure and DFT settings to output a runnable input file. This streamlines the workflow by validating parameters and organizing a submission-ready task directory.