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