QE7.6 PWCOND: actual Al-chain lead and five-Al+H scattering-region SCFs,9energy complex bands and perfect/H transmission. PZ NC25/150Ry,coarse k meshes and fixed geometry;not converged material transport or I-V. Native nonspin transmission already includes two spins: G=(e^2/h)*Tnative; in units G0=2e^2/h use Tnative/2. k from kbloch.f90 is reduced by2pi/d, where d=4.5bohr leadperiod, not transversealat12bohr. .im plotting file uses artificial negative axis; use .3d for signed physical Im(k).
module load ase/3.29.0 qe/7.6-8173m; bash read.sh; bash plot.sh. Fresh calculation: python3 setup-pseudo.py; bash build-tools.sh; bash submit.sh. Inside allocated CPU resources: bash run.sh. Afterwards bash read.sh work-new/work analysis-new; bash plot.sh analysis-new. Private PWCOND source resets local-potential/beta interpolation tables between different systems, preserving shared installation. Sources pinned QE7.6commit9f93ddec427d2b9a45bb72d828c6d324f62fcabd;GPL notice included; no binary,UPF or restart data distributed.
