quantum-espresso-runner

# 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