Quantum ESPRESSO Runner

Purpose

Provides expert guidance on Quantum ESPRESSO DFT calculations, including input file management, pseudopotential selection, and advanced property calculations.

Capabilities

• Input file generation (pw.x, ph.x, pp.x)
• Pseudopotential library management
• Convergence testing automation
• Wannier90 interface for tight-binding
• Transport property calculations
• Spin-orbit coupling handling

Usage Guidelines

1. Input Generation: Create proper QE input files for pw.x, ph.x, pp.x
2. Pseudopotentials: Select appropriate pseudopotentials from libraries
3. Convergence: Test cutoff and k-point convergence systematically
4. Wannier Functions: Interface with Wannier90 for tight-binding models
5. Transport: Calculate transport properties with BoltzTraP or EPW

Tools/Libraries

• Quantum ESPRESSO
• Wannier90
• EPW