quantum-espresso/KCW/examples/example06

This example shows how to use the KCW code to compute the band structure
of bulk ferromagnetic CrI3. 
NB: the calculation is unconverged

1) run a standard scf calculation at LDA level on a regular 2x2x2 mesh. 
   The regular mesh is needed by Wannier90. Ideally you can run scf with 
   symmetry and then a nscf calculation on a regular grid. 
   input=cri3.scf.in, output=cri3.scf.out

For each spin channel: 
2) perform a separate wannierization for the different blocks of bands
   results in SPIN-*/wann_block*

3) prepare the KCW calculation 
   input=cri3.kcw-wann2kcw.in, output=cri3.kcw-wann2kcw.out

4) Use a screening coefficient equal to 1/epsilon_infinity for all the 
   Wannier functions.

5) calculate, interpolate and diagonalize the KI Hamiltonian 
   input=cri3.kcw-ham.in, output=cri3.kcw-ham.out

The CrI3 band structure is in cri3.kcw_bands.dat.