QE7.6 PW SCF -> hp.x DFPT Hubbard U -> fixed-geometry SCF with actual computed U. LiCoO2 four atoms, nonmagnetic, PBEsol USPP,50/400Ry,20bands,k2x2x2,q1x1x1,ortho-atomic. Baseline tiny U0.0001eV enables response projectors, not exact U=0. Native U7.775865eV. This is one pass, not k/q convergence or selfconsistent outer-U cycle. Sampled k-point frontier gap is not converged band gap. Different-U total energies must not be used for phase-stability ranking across different functionals.
module load ase/3.29.0 qe/7.6-8173m; bash read.sh; bash plot.sh. Fresh science: python3 setup-pseudo.py; bash submit.sh. In allocated resources: bash run.sh; bash read.sh work-new analysis-new; bash plot.sh analysis-new. No UPFs or restart density in archive; pinned official URLs/hashes in pseudopotentials.json. Keep baseline tmp restart files through hp.x.
