QE7.6 ld1 norm-conserving Troullier-Martins Si PBE generation and separate UPF atomic tests.
module load ase/3.29.0 qe/7.6-8173m; bash read.sh; bash plot.sh. To calculate: bash submit.sh, or bash run.sh inside allocated CPU resources. Then bash read.sh work-new analysis-new; bash plot.sh analysis-new.
Generated UPF stays in your project. Reference archive includes logs, AE/NC radial functions, log derivatives and captured header/rho metadata, not the potential file; regenerate when needed. No public software installation changed.
Atomic reference3s2p2, excited3s1p3, ion3s2p1. Compare energy differences, not absolute AE vs pseudopotential totals. Core cutoff2.4bohr; logderivative probe3bohr. Generated header cutoff recommendations0 mean undetermined, never use them as a zero plane-wave cutoff. Atomic tests alone do not validate a production solid potential.
