LOBSTER6.0.0 officialg++9.3staticOpenMP,notdistributed. OwnVASP6.6.1/NVHPC25.3/CUDA12.8/HPCX2.22.1/MKL2023.2,ENCUT520 EDIFF1e-6. NewSi2SCF3cubed positiveweightmesh plus15zero-weightGamma-X-L-Gammapoints,gaozxSlurmP100. Oldqualified7cubedSi2 wavefunctionsusedforcustomSTO/threecentre/around/periodicfragment,no newDFTforoutputpackaging. OneotherH2plusDFTwas a private negativeSOMOcondition;SOMOsuccessisnotclaimedhere. FullshellcustomSTO schema carriesunchangedselected3s3pradialsfromourownprintedbasis,rounded6decimals;extraunusedcoreentriesareformatholders,not a physicalcorefit. BothbasisSetanduseBasisSetcustomactuallyselectedcustom3s3pinthenativeversion. InitialminimalheaderssegfaultedandSOMOtimeoutdataremainprivateandarenotcountedasqualifiedresults. NoPOTCAR,WAVECAR,wholeDFToutputs,projectionbinariesorcustomerdata. Fatbandweightsareprinted3decimalsandgroupedbyangularmomentum,notonefilepermagneticcomponent;energiesareE-EF,whilekCOHPmatrixheadersgiveabsoluteenergy. ThreecentreICOBIisdimensionlessandnotcomparablebyrawmagnitudeagainsttwocentreasifnormalizedbondstrength. Not a convergedmaterialsorperformancebenchmark.
