dos

Validate SCF artifacts and generate DOS-specific INCAR/KPOINTS inputs for VASP.

124|25|Updated Feb 20, 2026
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dos-jinzhezenggroup
Or copy as Structured Prompt for Agent
Please help me install this Agent Skill.
Skill: dos
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-vasp/dos
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dos-jinzhezenggroup

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This skill creates the necessary DOS-stage inputs for VASP by validating and leveraging existing SCF artifacts, ensuring a smooth transition from SCF to DOS workflows.

Core Features & Use Cases

  • Verify prerequisite SCF context is available and consistent with the target DOS workflow.
  • Generate DOS-specific INCAR and KPOINTS settings tailored to total or projected DOS needs.
  • Provide prerequisite checks, assumptions, and a clear handoff note for downstream tasks when execution is requested.

Quick Start

Provide the source SCF context path and the DOS intent (total or projected), then run the DOS preparation to generate INCAR/KPOINTS.

Frequently Asked Questions about dos

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I generate VASP DOS inputs from existing SCF artifacts?

To generate VASP DOS inputs from SCF artifacts, provide the source SCF context path and specify your DOS intent as either total or projected. The workflow validates the prerequisite SCF data and produces tailored DOS-specific INCAR and KPOINTS files for your calculation.

What is the difference between total and projected DOS workflows in VASP?

Total and projected DOS workflows in VASP require different INCAR and KPOINTS settings. When preparing DOS inputs from SCF artifacts, you specify either total or projected intent, and the system applies explicit setting checks to generate the appropriate configuration for your analysis.

Do I need to complete a VASP SCF calculation before preparing DOS inputs?

Yes, you need completed VASP SCF artifacts before preparing DOS inputs. The preparation process identifies and validates prerequisite SCF context to ensure consistency with the target DOS workflow, verifying that the necessary self-consistent field data is available before generating inputs.

Can I set a custom energy window for VASP DOS calculations?

Yes, you can set a custom energy window for VASP DOS calculations. When preparing DOS inputs from SCF artifacts, you specify the energy window alongside the DOS type, and the system applies explicit setting checks to ensure your parameters are correctly configured in the output.

What VASP files are required to start a density of states calculation?

To start a VASP density of states calculation, you need SCF artifacts as prerequisites and generated DOS-specific INCAR and KPOINTS files. The preparation workflow validates the SCF context, then produces these input files along with a prerequisite checks summary for your DOS stage.

How does a VASP DOS preparation workflow handle execution requests?

When execution is requested during VASP DOS preparation, the workflow provides a handoff note for downstream tasks. Along with generating the DOS-specific INCAR and KPOINTS inputs, it outputs a summary of prerequisite checks and assumptions to guide the subsequent calculation execution.