WannierTools2.7.0 Berry-curvature and anomalous-Hall teaching example
Own spinless two-orbital squarelattice H=sin(kx)sigma_x+sin(ky)sigma_y+[m+cos(kx)+cos(ky)]sigma_z,energies eV.
Two model parameters m=-1(Chern) and m=-3(trivial),two colocated orbitals,3x3x10 Angstrom cell;not a real-material DFT fit.
5HR translations,2orbitals;allmatrices Fourier-reconstructed independently at nonsymmetry points.
Native plane2models x21/41 endpoint-inclusive meshes =>4conditions;actual Berrycurvature.dat has18columns,units Angstrom^2.
KPLANE_BULK0,0,0 acts as plane center in this native full-plane branch;sample ranges -0.5..+0.5 inclusive.
Native AHC2models x31/61 meshes with Nk3=3 =>4conditions;KCUBE_BULK origin0 uses half-open periodic grid.
EachAHC condition has9occupation broadenings2/4/8/16/20/40/80/160/200meV and5chemicalpotentials -0.5..+0.5eV.
Every45AHCvalues andboth zero tensor channels comparedwith independent Pauli-model curvature,Fermi weights,volume andSIunits.
The implementation uses eta as Fermi occupation smoothing,not a measured transport lifetime.
Native map output is5significantdigits;fixed absolute map gate0.004Angstrom^2,actual maximum~0.0004961.
Fixed AHCgate1e-4 S/cm,actual maximum~2.382e-5 S/cm;includes output/constant finiteprecision,not a claim of material accuracy.
At m=-1,mu0,eta2meV,n61: sigma_xy=-387.40457S/cm. Sheet conductance=sigma_xy*c in cm,near -e^2/h.
The artificial 10Angstrom third-axis normalizes 3D conductivity;this is not a real measured bulk conductivity.
No hidden spin factor2,SOC=0;noDFT/MD/GPU calls.
8actual native runs per complete context,171checks;more WTcontrol entries remain outside this teaching subset.
Environment:oneAPI2023.2 ifort2021.10 IntelMPI2021.10 MKL LP64 sequential ARPACK-NG3.9.1,AVX512CPU.
Use allocated compatibleCPUresources:sbatch job.slurm;or bash run.sh withinallocation. Newwork directory must not alreadyexist.
Analysis/plots use existing sisl0.16.4 Python environment,not systemPython missingNumPy;env.sh selects PYTHON_FOR_ANALYSIS.
Viewcompletedreference:bash show-reference.sh;drawreferenceorcompletedfullwork:bash plot-results.sh.
Plotnewnativeplane:"$PYTHON_FOR_ANALYSIS" plot-plane.py path/to/native-plane-directory.
