Phonopy4.8.3 remainingCLI families andcoherentonephononDSF,actualSiDFPT andZnSDFPTBorn/finite-displacementFC. No newDFT/GPU.
FreshordinarydirectoryonallocatedCPU: bash setup.sh; bash run.sh
setup createspersonalpinnedLinux64condaforge.env plusownSHAverifiedASE3.29.0purePythonlayer. Publicmodulesunchanged. NoASEbinary/wheel includedinthisdownload.
13nativecallsplusconsistentASEmass/zeromomenthelper1:14successfulcalls. Originalsourcecombinedmassmetadatarejectionretainedprivately; fresh inputrebuiltwithsamecoordinates/rawFCandconsistentmass/momentmetadata,notalteringoriginalDFToutputs.
NativeHDF5bandarraypadssegmentswithzeros;use segment_nqpoint. CompactFC2hasP2Smap. LegacySSCHAoutputyaml.xz,obsolete--rustnoop,legacyplotPDFdifferentcreationdatesnotbytecompare.
DSFneutron b4.1491fmfromNIST passed4.1491e-5Angstrom;onephononcreation,Nkprime/k1,unitm2/J. XrayneutralSiWK1995coefficientsfromprimaryESRFDABAX andeffectiver_e[A]*f0,notrawdimensionlesselectronf0labelledm2/J. Noanomalous/polarization/instrumentfactors. Degeneratesubspacesintensitiessummed.
DebyeDOSfitfirstquarteroutputgrid0..4.95THzvsuser3.0 window0..2.95,notuniquematerialconstant. NACGonze/WangcomparedagainstownAPIs;independentWangGammaCoulombmatrix;Born-orderS/Znretained. FCcutoffexamplepureoperation,notmaterialconvergenceclaim.
