Dos
Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-vasp/dos
Prepare VASP DOS workflow inputs from existing SCF artifacts and user-specified DOS settings. Use when the user requests total/projected DOS setup and needs INCAR/KPOINTS preparation with explicit prerequisite checks against prior SCF runs.From its SKILL.md
npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dosAssembled from the repository path, not quoted from the project. Check it against their README if it does not work.
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SKILL.md
1.5 KB, 215 tokens by cl100k_base, as published. Nobody here has run it
VASP DOS Preparation (Subskill)
Scope
This skill prepares DOS-stage input tasks only.
It should:
- verify prerequisite SCF context is available
- prepare DOS-specific INCAR/KPOINTS settings
- report assumptions and unresolved choices
It should not submit or execute jobs.
Prerequisites
Require explicit availability of prior SCF outputs as needed by the target workflow (for example charge density / wavefunction continuity expectations).
If prerequisites are missing, stop and ask for them.
Must provide
- source SCF context path
- DOS intent (
total DOSorprojected DOS) - energy-window / resolution expectations
- smearing policy and key electronic settings
Usually should be explicit
NEDOSLORBITISMEAR/SIGMA- k-point policy
Expected output
- DOS-stage task directory/input updates
- prerequisite check summary
- settings summary and assumptions
- handoff note to
dpdisp-submitif execution is requested
What ships with it
Read from the repository
Just SKILL.md. No reference files, no scripts.