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gpaw

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Configure GPAW for ASE workflows.

Software Engineering#workflow#backend#convergence#calculator#ase#gpaw#k-point
Authorjinzhezenggroup
Version1.0.0
Installs0

System Documentation

What problem does it solve?

Configure GPAW backend parameters for ASE workflows to enable reproducible GPAW-based calculations.

Core Features & Use Cases

  • GPAW mode selection: PW, LCAO, or FD to match the workflow needs.
  • XC and solver settings: Choose exchange-correlation functionals and convergence controls.
  • K-point and convergence control: Define k-point sampling and convergence thresholds for reliable results.
  • Restart and checkpoint policies: Manage restarts for long-running calculations.

Quick Start

Provide a GPAW mode, XC choice, and k-point policy to initialize the GPAW calculator for an ASE workflow.

Dependency Matrix

Required Modules

None required

Components

Standard package

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: gpaw
Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#gpaw

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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