Automate VASP band structure calculations with SCF and non-SCF steps.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-band
Please help me install this Agent Skill. Skill: vasp-band Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/vasp/band Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-band
Automates two-step VASP band-structure calculations by first generating a self-consistent charge density (SCF) and then performing a non-self-consistent band calculation along a high-symmetry path, enabling efficient and accurate band structures for materials simulations.
Run the VASP band-structure workflow by providing a structure, perform an SCF calculation to generate CHGCAR, then run a non-SCF band calculation along the determined or specified k-path.
High-intent search queries and answers about installing and using this skill.
To calculate a VASP band structure, run a two-step workflow: generate a self-consistent charge density (SCF) first, then perform a non-SCF band calculation along a specified or auto-detected high-symmetry k-path.
The VASP band calculation workflow first executes an SCF calculation to generate the CHGCAR file, then uses that charge density to perform a non-SCF band calculation along the high-symmetry path for accurate electronic structures.
Yes, you can manually specify the k-path for VASP band structure calculations. The workflow also supports automatic detection of standard high-symmetry paths based on your input structure.
For non-SCF band calculations, you can configure parameters including ICHARG to read CHGCAR, LORBIT for orbital projections, NBANDS for band count, LCHARG, and kpath_density to control k-point spacing.
Yes, the VASP band structure workflow supports materials science tasks requiring accurate electronic band structures, including simulations for semiconductors, oxide materials, and catalysts.
Yes, an SCF calculation is required first to generate the CHGCAR file. The subsequent non-SCF band calculation reads this charge density to efficiently map the electronic band structure along the k-path.
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