WannierTools2.7.0 Berry path occupation teaching example.
OwnQWZ spinless2orbital m=-1 model,a=b3A,c10A,noDFT.
Six qualified paths:fixedNumOccupied1/FermiEarc0/FermiEarc1.5eV atNk1=21/41pointspersegment,Gamma-X-M-Gamma;sharedendpoints duplicated.
Eta_Arc=.05eV,nativecurvatureAngstrom². Allpoints checked against analytic model and Fermiweights.
UseNk1,notNk:unknown namelistkey may leave defaults despite exit0;check actualWT.outparameters and outputrowcounts.
Two native selectedbands switch diagnostics kept:installedmain doesnot dispatch thisdeclared flag;exit0with no requested output is NOT a qualifiedcurvaturecalculation. No selectedbandfields fabricated.
Native pathgnuplotlabelsEnergy(eV)incorrectly;customercommand explicitlysetsBerrycurvature(A²).
Environment:oneAPI2023.2/ifort2021.10,IntelMPI2021.10,MKLLP64sequential,ARPACK-NG3.9.1. Existingmodule unchanged.
View:bash show-reference.sh;plot:bash plot-results.sh. RecomputeinsideallocatedCPUresources:sbatch job.slurm or bash run.sh. Existingwork refusesoverwrite.
