القائمة
Potential Analysis (3 sub-skills: macroscopic-average, planar-average, work-function)
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| name | potential-analysis |
| description | Potential Analysis (3 sub-skills: macroscopic-average, planar-average, work-function) |
This skill group covers electrostatic potential analysis from first-principles calculations. It provides workflows for extracting, averaging, and interpreting the electrostatic potential from Quantum ESPRESSO and VASP outputs. These analyses are essential for work function calculations, band alignment at interfaces, and understanding interface dipoles.
All workflows correspond to VASPKIT menu 42 (tasks 420--430).
| Sub-Skill | Directory | Description |
|---|---|---|
| Work Function | work-function/ | Calculate work function from planar-averaged electrostatic potential. Vacuum level minus Fermi energy. QE: pp.x + average.x. VASP: LOCPOT parsing. |
| Planar Average | planar-average/ | Planar-average and macroscopic-average of charge density and potential along a chosen axis. QE: pp.x + average.x. VASP: LOCPOT/CHGCAR parsing. Line profiles along specified paths. |
| Macroscopic Average | macroscopic-average/ | Double (macroscopic) averaging technique for interface dipoles, band offsets, and heterojunction band alignment. |
pw.x, pp.x, average.x)pymatgen, ase, numpy, scipy, matplotlib