vasp-dos

Compute total and projected density of states with VASP using a three-step workflow.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #dos #vasp #materials-science #pdos #density-of-states #dband

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-dos

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: vasp-dos
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/vasp/dos
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-dos

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This workflow automates the calculation of total and projected density of states using VASP, enabling accurate d-band analysis for catalysis studies.

Core Features & Use Cases

Three-step workflow: geometry optimization, a high-accuracy single-point DOS calculation with ISMEAR=-5, and a dedicated DOS analysis.
PDOS and d-band analysis: obtains atom- and orbital-projected DOS for insights into catalytic activity.
Use case: ideal for transition-metal oxides, surfaces, and alloys where electronic structure controls reactivity.

Quick Start

Submit your optimized structure to the vasp-dos workflow to compute total and projected DOS and perform d-band analysis.

Frequently Asked Questions about vasp-dos

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

FAQPage Schema

How do I calculate projected density of states and d-band centers using VASP?▼

To calculate projected density of states (PDOS) and d-band centers with VASP, you need a workflow that runs geometry optimization, a high-accuracy single-point calculation using ISMEAR=-5, and a subsequent DOS analysis step with LORBIT enabled.

What VASP INCAR settings are required for accurate total density of states calculations?▼

Accurate total density of states calculations in VASP require setting ISMEAR=-5 for the tetrahedron method, configuring LORBIT for atom-projected DOS, and using a k-point mesh with at least three points in each direction.

Why do I need a three-step VASP workflow for d-band analysis in catalysis studies?▼

A three-step VASP workflow for d-band analysis ensures accurate electronic structure results by first optimizing geometry, then performing a high-accuracy single-point calculation, and finally extracting atom-projected DOS to evaluate catalytic activity.

Can I use this VASP DOS workflow for transition-metal oxide surfaces and alloys?▼

Yes, this VASP DOS workflow is ideal for transition-metal oxides, surfaces, and alloys where electronic structure controls reactivity, providing accurate atom- and orbital-projected DOS for insights into catalytic activity.

Do I need to optimize my structure before running a VASP projected density of states calculation?▼

Yes, you need to submit an optimized structure to the VASP DOS workflow, as the process begins with geometry optimization before proceeding to the high-accuracy single-point calculation required for accurate density of states extraction.

What k-point mesh density is needed to resolve d-band centers in VASP DOS calculations?▼

To resolve d-band centers in VASP DOS calculations, you must use a suitable k-point mesh with at least three points in each direction, alongside LCHARG and LORBIT settings to enable charge density outputs and atom-projected DOS.