band
OfficialPrepare VASP band-structure inputs from SCF
Education & Research#band-structure#kpoints#vasp#input-preparation#crystal-structure#high-symmetry-path
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Band-structure calculations require consistent inputs derived from a prior SCF calculation. This skill helps generate correctly configured KPOINTS along a specified path and stage-appropriate INCAR settings, ensuring the prerequisites are met before submission.
Core Features & Use Cases
- Generate line-mode KPOINTS along user-defined high-symmetry paths.
- Configure stage-specific INCAR settings appropriate for band calculations.
- Use Case: given a crystal and an SCF context, produce the required band-input artifacts and report any prerequisites or limitations.
Quick Start
Provide the SCF context path and crystal/path convention, then generate band-structure inputs.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: band Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#band Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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