psi-bgw-parabands
CommunityGenerate parabands.inp for large-band WFN_pb
AuthorBryceByeongchan
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill automates creation of parabands.inp to produce WFN_pb wavefunction files with many empty bands using stochastic pseudobands, removing manual parameter assembly and reducing the chance of invalid inputs.
Core Features & Use Cases
- Input generation: Assemble a complete parabands.inp including input/output WFN, VSC and VKB file references, total number_bands, and pseudoband parameters.
- Validation and guidance: Optionally read parent calculation metadata to validate that number_bands exceeds the parent nbnd and to suggest protected_cond_bands based on sigma diagnostics.
- Use case: Prepare WFN_pb for GW convergence tests on low-dimensional materials where thousands of empty bands are required while preserving low-energy conduction states exactly.
Quick Start
Use the psi-bgw-parabands skill to generate a parabands.inp that produces a WFN_pb with 3000 bands and save it to calc_db/c005/input/.
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: psi-bgw-parabands Download link: https://github.com/BryceByeongchan/psi-skills/archive/main.zip#psi-bgw-parabands Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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