psi-bgw-gw-conv-epsilon

What problem does it solve?

This Skill automates creating and organizing convergence sweep input files for epsilon dielectric calculations and the subsequent sigma runs in GW workflows, removing repetitive manual edits and keeping parameters consistently coupled across sweep points.

Core Features & Use Cases

• Sweep setup: Generate a directory tree with epsilon.inp and sigma.inp for each sweep value of epsilon_cutoff or epsilon number_bands.
• Coarse q-grid support: Create irreducible or full coarse q-point lists from a provided qgrid to keep epsilon runs fast for convergence testing.
• Validation and rules: Enforce at least two sweep values, check number_bands against parent parabands when provided, and automatically set screened_coulomb_cutoff equal to the epsilon_cutoff per point.
• Use case: Test dielectric convergence across multiple cutoff energies or band counts, then run sigma at matching settings to evaluate self-energy sensitivity.

Quick Start

Run the skill with a sweep parameter, comma-separated values, vbm and cbm indices, and a coarse qgrid to produce conv_epsilon_{param}/val_{v}/epsilon.inp and sigma.inp files ready for execution.