Phonopy4.8.3 nativeQHAEOS/pressure, setup-random peratomamplitudes/plusminus/auto andexplicitMLPpositionrelaxation/rebuild.
Ordinary-user freshdirectory onallocatedCPU: bash setup.sh; bash run.sh
PersonalpinnedLinux64condaoptionalenvonly, no publicmodulechanges. Eachnative computation1CPUthread. Plottingexistingphonopy4.8.3module.
QHA5actualoldSi2DFTvolumes96..104%,VASP6.6.1GPU550eV,EDIFF1e-6,staticelectron9cubed,16Siforce4cubed,phonon16cubed. Rawengineoutputsnotincluded. DifferentfromNEPpolynomialmodelrandom/relaxexamplesa5.43.
Fixedamplituderandom --rd/auto arephonopy-init setup, notmainloadmode. 12requestswith--pmcreate24structures, only12independentpairs.
Native--relax-atomic-positions printsrelaxedstructurebutdoesnotuseitinsubsequentphononcalculation. run.py explicitlytakesreturnedAPIcell,savesandbuildsnewphonons. Fixedcell,notcelloptimization,notDFT.
QHAAPIcoreusesfullthermalYAMLvaluesandnativeCLIagreement; originaldeprecatedwrapper sourcecomparison retainedprivately. DifferentEOScurvesnotconvergencestudy;volumealphaat0programboundary.
