oh-my-librpa-fhi-aims-g0w0-band

name	oh-my-librpa-fhi-aims-g0w0-band
description	Use when users ask for periodic-solid FHI-aims + LibRPA g0w0_band workflows, especially when they need separate aims and LibRPA jobs, a control.in skeleton from geometry.in, or alignment to an ABACUS comparison case.

oh-my-librpa-fhi-aims-g0w0-band

Treat this skill as the periodic-solid FHI-aims + LibRPA lane for g0w0_band.

If the request is about QSGW-family tasks such as qsgw_band, qsgw_band0, qsgw, or qsgwa, stop and hand the task to skills/oh-my-librpa-fhi-aims-qsgw/.

If the request is about building or repairing the FHI-aims executable itself, stop and hand the task to skills/fhi-aims-build/.

Scope

• periodic solids only
• g0w0_band only
• geometry.in, control.in, and librpa.in intake
• stage-only or fresh-run preparation
• two-stage Slurm submission

Hard Defaults

• treat FHI-aims as the MPI-heavy stage
• treat LibRPA as the OpenMP-heavy stage
• use two separate job scripts by default:
  • run_aims.sh
  • run_librpa.sh
• do not default to a single script that chains both stages
• geometry.in is interpreted in Angstrom
• both atom and atom_frac are allowed
• if an ABACUS comparison case exists, align:
  • structure
  • k_grid
  • band path
  • band-point counts

Intake States

• geometry.in + control.in + librpa.in
• geometry.in + control.in
• geometry.in only
• trusted old FHI-aims reference case
• ABACUS comparison case also present

Required Reads

• read references/periodic-solid-defaults.md
• if the host is df_iopcas_ghj, also read references/df-periodic-solid-example.md

Core Workflow

1. Confirm the lane is FHI-aims + LibRPA, the task is g0w0_band, and the system is a periodic solid.
2. If control.in is missing, generate a periodic-solid skeleton from geometry.in and the active element list.
3. If librpa.in is missing, create a minimal g0w0_band baseline and keep nfreq consistent with the FHI-aims setup.
4. If ABACUS comparison inputs exist, preserve the ABACUS structure, k_grid, band path, and band-point counts unless the user explicitly overrides them.
5. Stage two scripts:
   • run_aims.sh for the MPI-heavy aims stage
   • run_librpa.sh for the OpenMP-heavy LibRPA stage
6. Keep the executable-path style, partition style, and directory layout from a trusted old case when one exists.
7. Stop before submission when the user asks for staging only or when route ownership is still ambiguous.

Verification

• prove the case includes geometry.in
• prove control.in uses periodic-solid FHI-aims conventions
• prove the species blocks come from defaults_2020/intermediate_gw when auto-generated
• prove run_aims.sh and run_librpa.sh are separate
• prove the ABACUS alignment rule was followed when comparison inputs exist