OwnfixedOH0.97Angstrom/NO2bent1.2Angstromdoublets in8Angstromperiodicbox. ExistinggaozxSlurmVASP6.6.1jobs4806P100/4809V10016 andnormalLOBSTER6.0.0controlsreused,notrerun. VASP NVHPC25.3/CUDA12.8/HPCX2.22.1/MKL2023.2,EDIFF1e-6 ENCUT520 ISMEAR0SIGMA.01 ISPIN2 NUPDOWN1. LOBSTER officialg++9.3staticOpenMP withpbeVaspFit2015minimalvalencebasis. SourceSOMO-onlytimeoutsretainedprivately,notclaimedworkingorcounted. NativeoccupationcountsOH4/3 NO2 9/8 fromOUTCAR occupations;sharedLOBSTERDOSzero islastspinFermireference,integratedDOSatthatpointisnotoccupationforfixedNUPDOWN1. Originalcharges/orbitalspinsumbondsvalidated. ICOHPnotdissociationenergy;fixedsmallmoleculesnotconvergedspectroscopicbenchmarks. NoPOTCAR/WAVECAR/wholeVASPoutputs/projectioncache/executable/customerdata.
