QE7.6 ld1 all-electron radial atoms: H hydrogenic fixed-potential reference, H LSDA-PZ, He LDA-PZ.
module load ase/3.29.0 qe/7.6-8173m; bash read.sh; bash plot.sh. To calculate: bash submit.sh (CPU partition template), or bash run.sh within already allocated CPU resources; bash read.sh work-new analysis-new; bash plot.sh analysis-new.
u(r)=rR(r), normalized integral u^2 dr=1. density.dat stores radial electron distribution, not3D density; convert using 4pi*r^2. H LSDA writes an unoccupied normalized down orbital: do not count it as occupied density. Fixed noscf H writes zero native density: reconstruct analytic probability from its orbital;zero file does not mean zero electron.
Atomic radial DFT is not periodic pseudopotential plane-wave DFT; LDA selfinteraction and missingcorrelation prevent equating all energies with exact atomic eigenvalues.
