10: Graphite¶

Outline: Obtain MLWFs for graphite (AB, Bernal)
Directory: tutorials/tutorial10/ Files can be downloaded from here
Input Files
- graphite.scf The pwscf input file for ground state calculation
- graphite.nscf The pwscf input file to obtain Bloch states on a uniform grid
- graphite.pw2wan Input file for pw2wannier90
- graphite.win The wannier90 input file
Run pwscf to obtain the ground state of graphite
Terminal
```
pw.x < graphite.scf > scf.out
```
Run pwscf to obtain the Bloch states on a uniform k-point grid
Terminal
```
pw.x < graphite.nscf > nscf.out
```
Run wannier90 to generate a list of the required overlaps (written into the graphite.nnkp file).
Terminal
```
wannier90.x -pp graphite
```
Run pw2wannier90 to compute the overlap between Bloch states and the projections for the starting guess (written in the graphite.mmn and graphite.amn files).
Terminal
```
pw2wannier90.x < graphite.pw2wan > pw2wan.out
```
Run wannier90 to compute the MLWFs.
Terminal
```
wannier90.x graphite
```