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.

jinzhezenggroup Updated

File contents

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 DOS or projected DOS)
  • energy-window / resolution expectations
  • smearing policy and key electronic settings

Usually should be explicit

  • NEDOS
  • LORBIT
  • ISMEAR / SIGMA
  • k-point policy

Expected output

  1. DOS-stage task directory/input updates
  2. prerequisite check summary
  3. settings summary and assumptions
  4. handoff note to dpdisp-submit if execution is requested

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-vasp/dos commit e3d0eb432e

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/dos