QE7.6 pwi2xsf geometry conversion of actual Si2 and zincblendeGaN2 PW inputs.
module load ase/3.29.0 qe/7.6-8173m; bash read.sh; bash plot.sh. Optional bash run.sh; bash read.sh work-new analysis-new; bash plot.sh analysis-new.
Low-level pwi2xsf.x reads restricted preprocessed input, not full PW namelists. Own ASE helper normalizes inline namelists, converts supported ibrav0 geometry, writes a restricted geometry-only input with explicit celldm1=1 anchor and Angstrom cards. It does not change source input or run SCF.
No pseudopotential is needed for geometric conversion. Input coordinates are not optimized results or charge density. This helper uses ASE espresso input support; nonzero ibrav needs prior explicit-cell conversion, not blind assumptions.
