Individual skill
vasp-dft-calculator
VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.md
Source commit feb68abe397acc14f32b34984975c48fedba2b33
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- Observed behavior
- Network or broad shell
- Last checked
- Nov 9, 2026
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- Repository stars (not skill ratings)
- 1,907
- Repository last updated
- Nov 1, 2026
- License
- MIT
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- dft Declared skill tag
- electronic-structure Declared skill tag
- materials-science Declared skill tag
- band-structure Declared skill tag
- engineering Derived category
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SKILL.mdcore · 1,546 bytes
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# VASP DFT Calculator Skill
## Purpose
Provide comprehensive integration with VASP for density functional theory calculations, electronic structure analysis, and materials property predictions.
## Capabilities
- INCAR/POSCAR/POTCAR generation
- k-point mesh optimization
- Self-consistent field convergence management
- Band structure and DOS calculation
- Geometry optimization workflows
- Phonon calculation setup (with Phonopy)
## Usage Guidelines