Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management
The Quantum ESPRESSO Executor skill provides DFT calculation capabilities using Quantum ESPRESSO for nanomaterial simulations, with specialized support for phonon calculations, reaction pathways, and time-dependent phenomena.
Input Preparation
Calculation Types
Post-Processing
{
"structure_file": "string",
"calculation": "scf|relax|nscf|bands|phonon|neb",
"ecutwfc": "number (Ry)",
"ecutrho": "number (Ry)",
"kpoints": {"grid": [3, 3, 3], "shift": [0, 0, 0]}
}
{
"total_energy": "number (Ry)",
"fermi_energy": "number (eV)",
"forces": [{"atom": "number", "force": []}],
"phonon_frequencies": ["number (cm-1)"],
"neb_barrier": "number (eV)",
"wannier_centers": [{"orbital": "string", "center": []}]
}