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Dave AI
Quantum ESPRESSO Runner
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
instructions.md
--- name: quantum-espresso-runner-4a1256dcfba1 description: Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation allowed-tools: - Bash - Read - Write - Edit - Glob - Grep metadata: specialization: physics domain: science category: numerical-simulation phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:computational-scientist, role:research-engineer] --- # 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--- name: quantum-espresso-runner-4a1256dcfba1 description: Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation allowed-tools: - Bash - Read - Write - Edit - Glob - Grep metadata: specialization: physics domain: science category: numerical-simulation phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:computational-scientist, role:research-engineer] --- # 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
Platform guidance
Imported from the listed AgentSkill.sh category. Complete supplied package files and notices are retained. Required external tools and credentials are not installed. No bundled code was executed during import. Individual agent task behavior has not been tested.