psi-bgw-gw-conv-sigma

What problem does it solve?

This skill automates the tedious and error-prone process of creating sigma-only convergence runs for GW calculations by reusing a single precomputed epsilon matrix, ensuring consistent inputs and basic constraint validation before execution.

Core Features & Use Cases

• Creates a structured convergence sweep with one directory per swept value and generates sigma input files that reuse the parent epsmat.
• Validates that screened_coulomb_cutoff values do not exceed the parent epsilon cutoff and that number_bands values do not exceed the parent's band count, skipping invalid entries and warning the user.
• Supports sweeps over screened_coulomb_cutoff or number_bands, restricts kpoints and diag blocks to VBM and CBM for fast tests, and reports exact run and analysis commands for downstream processing.
• Use case: run a series of sigma.x calculations to converge the screened Coulomb cutoff while reusing a heavy epsmat computed once, then analyze the sweep to pick a converged parameter.

Quick Start

Ask the skill to set up a sigma convergence sweep by specifying the parameter to sweep, a comma-separated list of values, and the parent epsilon calculation such as: psi:bgw-gw-conv-sigma sweep:screened_coulomb_cutoff values:15,20,25 parent_epsilon:c012.