--nval: number of valence WFs. Default is n_wann ÷ 2
--outdir-val: dirname for output valence amn/mmn/eig. Default is val
--outdir-cond: dirname for output conduction amn/mmn/eig. Default is cond
--config: config file for splitvc command, e.g. toml [groups] indices = [ [ 1, 2,], [ 3, 4, 5, 6,], [ 7, 8,], ] outdirs = [ "val_1", "val_2", "cond_3",]

Flags

--run-disentangle: read amn and run disentangle first, otherwise read chk to get unitary matrices from n_bands to n_wann
--run-optrot: max localize w.r.t. single unitary matrix after parallel transport. Should further reduce the spread and much closer to the true max localization.
--run-maxloc: run a final max localize w.r.t. all kpoints. Should reach the true max localization.
--rotate-unk: generate unk files for valence and conduction, for plotting WFs
--binary: write amn/mmn/eig/unk in Fortran binary format

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Wannier.optrot — Function

Maximally localize w.r.t a single unitary rotation of all the kpoints.

Usually should start from parallel transport gauge amn, where the gauge are already smoothened w.r.t. kpoints. However, there is sitll a global unitary transformation freedom, which will be minimized by this optimal rotation function.

Args

seedname: seedname for win/amn/mmn/eig files

Options

-o, --output=<str>: filename for output amn. Default is seedname.optrot.amn
-m, --maxiter=<int>: max number of iterations. Default is 50

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Wannier.trunc — Function

Truncate number of bands in mmn/eig/unk files.

Args

seedname: seedname for mmn/eig files
keep-bands: indices of bands to be kept, start from 1

Options

--outdir: dirname for output mmn/eig. Default is truncate

Flags

--rotate-unk: also truncate unk files, for plotting WFs

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Wannier.band — Function

Interpolate band structure.

Args

seedname: seedname for amn/mmn/eig/chk files

Options

--out: output seedname for bands.dat. Default is wjl
--amn: amn filename. If not given, default is read chk.fmt file

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Wannier.fermisurf — Function

Interpolate Fermi surface.

Args

seedname: seedname for amn/mmn/eig/chk files or tb/wsvec.dat file

Options

--nk: number of interpolated kpoints along each reciprocal lattice vector. Default is 50, on output bxsf, there will be 51 points (the last point is the periodic image of the first point).
--dk: spacing of interpolated kpoints along each reciprocal lattice vector, in unit of Å^-1. Default is a negative number, meaning I will use --nk instead; if dk > 0, dk will take precedence. The number of interpolated kpoints is the nearest integer to a/dk, where a is the norm of each reciprocal lattice vector. Also plus 1 due to the same reason in --nk.
--ef: Fermi energy. Default is 0.0.
--out: output seedname for bxsf. Default is wjl
--amn: amn filename. If not given, default is read chk.fmt file

Flags

--tb: read tb/wsvec.dat file instead of amn/mmn/eig/chk files. Default is false.

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