mirror of https://gitlab.com/QEF/q-e.git
58 lines
1.1 KiB
Markdown
58 lines
1.1 KiB
Markdown
# 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
|