WannierTools2.7.0 own eightband gap and Fermi-level teaching model.
Six remote spectator bands andactiveQWZ2block,all shifted by.4+.2cos(qx)eV. NotDFT.
7nativecases:2planegrids,2cubegrids,1expectedemptycubeGap_threshold1.5eV,2Fermigridsx30temperatures10..300K.
Minimumdirectgap2eV,indirectgap1.6eV;use fullbandedgecomparison,notonlylocalgapmin.
NumOccupied4andNumWann8ensurecurrentplane8bandwindowvalid. Nativegaplast3coordinatecolumnsareinternallyscaled;do not interpret as unscaledfractionalcoordinates;usefirst3Cartesian1/A.
FermiNtotch8.5,SOC0spinweight2;nativeBeta=11600/T;independentbisectionandroundedoutputcountchecks. Gridscansnotconvergedmaterialprediction.
View:bash show-reference.sh;plot:bash plot-results.sh;recomputeinsideallocatedCPUresources:sbatch job.slurm or bash run.sh. Existingwork refusesoverwrite.
CompileroneAPI2023.2ifort2021.10,IntelMPI2021.10,MKLLP64sequential,ARPACK-NG3.9.1;sharedprogramunchanged.
