quantum-espresso/KCW/examples/example05.1/nspin1/1_wannier

Initial DFT and Wannier90 calculations, and interface with the KCW code.

• DFT calculation

1. Self-consistent field:

   pw.x -in scf.pwi | tee scf.pwo

2. Non-self-consisten field on a regular k-point mesh (needed by Wannier90)

   pw.x -in nscf.pwi | tee nscf.pwo

• Separate wannierization for occupied and empty orbitals

1. mv to the occ folder

   cd occ

2. Wannier90 pre-processing

   wannier90.x -pp wann

3. interface between PW and Wannier90

   pw2wannier90.x -in pw2wan.p2wi | tee pw2wan.p2wo

4. Wannierization of the occupied manifold

   wannier90.x wann

5. mv to the emp folder

   cd ../emp

6. Wannier90 pre-processing

   wannier90.x -pp wann

7. interface between PW and Wannier90

   pw2wannier90.x -in pw2wan.p2wi | tee pw2wan.p2wo

8. Wannierization of the (lower part of the) empty manifold

   wannier90.x wann

• Interface between PWscf,Wannier90 and KCW

1. go back to the working dir

   cd ../

2. create a symbolic link to the rotational matrices produced by Wannier90

   ./link_wann.sh

3. Run kcw.x

   kcw.x -in kc.w2ki | tee kc.w2ko