QE7.6 small postprocessing: GaN2 frozen q2/electronic k4 IFC -> 8x8x8 DOS -> vibrational Helmholtz F;Si2 actual12bands101k bands.x data -> plotband gnu/PS;H3 actual7image NEB restart ->13interpolated images. No new DFT/MD.
module load ase/3.29.0 qe/7.6-8173m; bash read.sh; bash plot.sh. Optional new postprocessing within allocated CPU resources:bash build-tools.sh;bash run.sh;bash read.sh work-new analysis-new;bash plot.sh analysis-new. Native interpolation helper has private one-expression restart-header matching correction;shared installation unchanged;GPL source included,no binary.
F contains vibrational part+ZPE only,not electronicenergy/Gibbs/volume QHA;source coarse mesh notconverged. DOSnorm5.9897vs6 preserved,notrenormalized. Tinynegativefrequency -1.14e-5cm-1 carries exactlyzeroDOS;nativeclampsittozero,rawpreserved. Native fqha uses oldphysicalconstants,reader compares samehistorical convention. Plotband GNUfile has absoluteenergies;our plotting script explicitlysubtracts6.2977eV. NEB .path internalenergyHartree/coordinateBohr;13imageenergy/innerzero gradients areinterpolation restart,notcalculatedforces orconvergednewbarrier.
