WannierTools2.7.0 DOS,JDOS andeffective-mass practical examples
Own wave490 two-orbital QWZm=-1 Hamiltonian for DOS/JDOS,3x3x10Angstrom,notDFT ormaterialfit.
Separate native DOS21/41 half-open meshes,Nk3=3,NE1201[-6,6]eV,nineGaussian widths .01/.02/.04/.08/.1/.2/.4/.8/1eV.
Native SOC0 DOS includes factor2:two orbital bands integrate to4states;per-spin DOS divideby2 gives2.
Separate native JDOS21/41,NE801[0,8]eV;EtaArc isnotusedinthisbranch:eta=3*OmegaMax/OmegaNum~.02996255eV.
Raw jdos.dat uses reciprocalBohr-volume times inverseHartree;normalize-results.sh jdos directory converts explicitly to1/eV/cell.
This is a joint densityofstates without optical matrixelements,not an absorption spectrum.
A distinct one-band anisotropic3D cosine model E=2sum[t_i(1-cos(a_i k_i))],t1/.5/2eV,a3/4/5Angstrom,testsGamma andR with steps .04/.02A^-1.
Native2.7.0 effective-mass routine doubleconvertsenergy andlength afterglobalconversion;rawlabelledmass is NOT physicalme.
Version-specific factor=1/(eV2Hartree*Angstrom2atomic^2)=7.619963883369262;correctedtensor=rawtensor/factor.
normalize.py checks installedbinary andfour criticalsource hashes,retains originalWT.out andrawmatrix,and writesmass-me.csv.
Noempirical fittedscale:factor derived fromnative unitdefinitions/readHmnR/readinput/effective_mass source;fulltensor checkedagainst independentcosine-band5pointandSIformula.
Gamma correctedh.02 masses~.42333139,.47624796,.07619972me;R negativesame;holes wouldusestandardoppositesignconvention.
Originalrawmasscomparison3.152765736me>2e-6remainsFAILED privately;noSCF/MD/nativecallsrepeatedforunitreading.
Fixedgates:DOSallpoints3e-5(1/eV);normalizedJDOS1e-5(1/eV);alltensorentries2e-6me vs independentdiscretecurvature,1e-5me vscontinuum.
8qualifiedworkflowspercontext;1additionalpredeclaredcombinedDOS+JDOSdiagnostic isNOTqualified:combinedDOSintegral.4084instead4,differentloops/normalization.
NeverenableDOS/JDOSsimultaneouslyforthistutorial;separateinput/outputdirectories.
74checkspercontext=73positivechecks+1combinedboundarycheck.The combinedbranch andoriginalrawmassarenotclaimedcorrect.
CPUmodulewanniertools/2.7.0-8173m:oneAPI2023.2 ifort2021.10 IntelMPI2021.10 MKL LP64 sequential ARPACK-NG3.9.1 AVX512.
NoDFT/MD/GPU;analysisplots useexistingsisl0.16.4Python viaPYTHON_FOR_ANALYSIS.
UseallocatedcompatibleCPUresources:sbatchjob.slurm or bashrun.sh insideallocation;existingworkdirectoryrefused.
Viewreference:bashshow-reference.sh;drawreferenceorfreshfullresults:bashplot-results.sh.
Convertanindividualnativecase:bashnormalize-results.sh mass path/to/masscase;or jdos path/to/jdoscase.
