vasp-static

Compute total energy at a fixed geometry using VASP single-point calculations.

181|20|Updated Apr 29, 2026

Search Tags:#convergence #dos #vasp #energy #bands #single-point #fixed-geometry

Ready to run

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

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Compute the total energy at a fixed geometry using VASP without ionic relaxation.

Core Features & Use Cases

Single-point energy calculations: evaluate energy at a relaxed geometry or snapshot from prior steps.
Pre-DOS / Pre-Band workflows: generate CHGCAR/WAVECAR, or prepare inputs for DOS and band structure analyses.
Convergence testing helper: test ENCUT, k-points, or other settings at fixed geometry.

Quick Start

Create a workflow, supply the structure, and run a VASP single-point calculation to obtain the total energy at the fixed geometry.

Frequently Asked Questions about vasp-static

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

FAQPage Schema

How do I calculate VASP energy at fixed geometry without ionic relaxation?▼

To calculate VASP energy at fixed geometry, run a single-point calculation by enforcing settings like NSW=0 and IBRION=-1, which disables ionic updates and evaluates the total energy at the exact input structure.

What VASP INCAR settings are needed for a true single-point calculation?▼

A true VASP single-point calculation requires setting NSW=0 and IBRION=-1 to freeze the geometry. You can also use optional flags like LCHARG, LWAVE, and NEDOS depending on your downstream analysis needs.

Can I use a VASP single-point calculation to prepare CHGCAR for DOS and band structure?▼

Yes, a VASP single-point calculation is the standard pre-DOS or pre-band workflow step. By enabling LCHARG and LWAVE, it computes the total energy at fixed geometry while generating the charge density file needed for subsequent analysis.

How do I test ENCUT and k-point convergence in VASP without structural changes?▼

To test ENCUT and k-point convergence in VASP without structural changes, use a fixed-geometry single-point calculation. By setting NSW=0, the structure remains frozen, isolating the energy response to varying cutoff energies or k-point grids.

When should I run a VASP single-point energy calculation instead of a relaxation?▼

Run a VASP single-point energy calculation instead of relaxation when you need to evaluate the energy of an already optimized geometry, test convergence at fixed atomic positions, or generate charge density files for DOS and band-structure runs.