메뉴
Potential Analysis (3 sub-skills: macroscopic-average, planar-average, work-function)
Codex 또는 Claude로 설치 이 Prompt를 복사해 Codex, Claude 또는 다른 어시스턴트에 붙여 넣으면 Skill 페이지를 검토하고 설치를 진행할 수 있습니다.
SOC 직업 분류 기준
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
| 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