A collection of codes to construct Wannier functions using crystal symmetry.
We need to modify pw2wannier90.
Copy src/pw2wannier90/qe7.0/pw2wannier90.f90 to your QE directory and compile it.
SCF calculation and NSCF calculation to obtain wavefunctions in the irreducible Brillouin zone (IBZ).
pw.x < scf.in
pw.x < nscf.in
In the NSCF calculation, k points should be automatically generated as
K_POINTS {automatic}
8 8 8 0 0 0
Prepare prefix.win and generate prefix.nnkp. Uniform k points in prefix.win have to be consistent with NSCF calc (-0.5 <= kx, ky, kz < 0.5).
wannier90.x -pp prefix
Run modified pw2wannier90.x with irr_bz = .true. to compute prefix_ibz.mmn, prefix_ibz.amn, prefix_ibz.eig. Symmetry infomation is stored in prefix_sym.dat.
pw2wannier90.x < pw2wan.in
Calculate Mmn, Amn and Eig in the full BZ using write_full_data.py.
SYMWANNIERDIR=path/to/symWannier/src
export PYTHONPATH=$SYMWANNIERDIR
python $SYMWANNIERDIR/symwannier/write_full_data.py
Run wannier90 as usual.
wannier90.x prefix
There are sample input and script files, in examples/Cu and examples/Fe.