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convergence_issues

Diagnose SCF and ionic convergence failures in VASP and ORCA calculations.

181|20|Updated Apr 29, 2026
Search Tags:#convergence#orca#vasp#scf#ionic#nelm#ediffg
One-click install
npx skills add https://github.com/Hello-QM/catgo-LRG --skill convergence-issues
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: convergence_issues
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/troubleshoot-convergence
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill convergence-issues

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Diagnose SCF and ionic convergence issues in VASP and ORCA to determine whether electronic or ionic forces cause non-convergence.

Core Features & Use Cases

  • Diagnose convergence: identify whether the problem is electronic (SCF) or ionic (geometry) and guide fixes.
  • Guided parameter tuning: provide presets for ALGO, AMIX/BMIX, NELM, ISMEAR, NSW, IBRION, and POTIM.
  • Real-world use: resolve stubborn convergence in materials simulations across VASP and ORCA, enabling reliable progress to completion.

Quick Start

Run a convergence diagnostic to fetch SCF energy per iteration and ionic forces using the CatGo workflow engine.

Frequently Asked Questions about convergence_issues

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

FAQPage Schema
How do I fix SCF convergence failures in VASP?▼

To fix SCF convergence failures in VASP, diagnose electronic non-convergence by tuning ALGO, ISMEAR, NELM, and AMIX/BMIX parameters to stabilize energy oscillations across iterations.

Why does my ORCA calculation not converge during geometry optimization?▼

ORCA geometry optimization may not converge due to ionic force oscillations; diagnose and adjust ionic settings like EDIFFG, NSW, IBRION, and POTIM to resolve stubborn force convergence issues.

What is the best way to diagnose whether electronic or ionic forces cause non-convergence?▼

Diagnosing non-convergence involves fetching SCF energy per iteration and ionic forces to determine whether electronic or ionic parameters require adjustment, guiding targeted fixes for the calculation.

Can I restart a stalled VASP calculation from a previously converged state?▼

Yes, you can restart from converged options when applicable, allowing stalled VASP calculations to resume progress by applying remediation workflows and guided parameter changes.

What VASP parameters should I adjust when ionic forces oscillate instead of converging?▼

When ionic forces oscillate in VASP, adjust EDIFFG for force criteria, NSW for step limits, IBRION for dynamics, and POTIM for step size to stabilize ionic convergence.

Does this convergence diagnostic work with both VASP and ORCA simulations?▼

Yes, this convergence diagnostic works with both VASP and ORCA, identifying whether electronic SCF or ionic geometry forces cause non-convergence and guiding parameter changes across both platforms.

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