5: Diamond — MLWFs for the valence bands¶

Outline: Obtain MLWFs for the valence bands of diamond
Directory: tutorials/tutorial05/ Files can be downloaded from here
Input Files
- diamond.scf The pwscf input file for ground state calculation
- diamond.nscf The pwscf input file to obtain Bloch states on a uniform grid
- diamond.pw2wan The input file for pw2wannier90
- diamond.win The wannier90 input file
Run pwscf to obtain the ground state of diamond
Terminal
```
pw.x < diamond.scf > scf.out
```
Run pwscf to obtain the Bloch states on a uniform k-point grid\
Terminal
```
pw.x < diamond.nscf > nscf.out
```
Run wannier90 to generate a list of the required overlaps (written into the diamond.nnkp file).
Terminal
```
wannier90.x -pp diamond
```
Run pw2wannier90 to compute the overlap between Bloch states and the projections for the starting guess (written in the diamond.mmn and diamond.amn files).
Terminal
```
pw2wannier90.x < diamond.pw2wan > pw2wan.out
```
Run wannier90 to compute the MLWFs.
Terminal
```
wannier90.x diamond
```