7: Silane (SiH\(_4\)) — Molecular MLWFs using \(\Gamma\)-point sampling¶

Outline: Obtain MLWFs for the occupied states of molecular silane. \(\Gamma\)-point sampling
Directory: tutorials/tutorial07/ Files can be downloaded from here
Input Files
- silane.scf The pwscf input file for ground state calculation
- silane.nscf The pwscf input file to obtain Bloch states on a uniform grid
- silane.pw2wan Input file for pw2wannier90
- silane.win The wannier90 input file
Run pwscf to obtain the ground state of silane
Terminal
```
pw.x < silane.scf > scf.out
```
Run pwscf to obtain the Bloch states on a uniform k-point grid
Terminal
```
pw.x < silane.nscf > nscf.out
```
Run wannier90 to generate a list of the required overlaps (written into the silane.nnkp file).
Terminal
```
wannier90.x -pp silane
```
Run pw2wannier90 to compute the overlap between Bloch states and the projections for the starting guess (written in the silane.mmn and silane.amn files).
Terminal
```
pw2wannier90.x < silane.pw2wan > pw2wan.out
```
Run wannier90 to compute the MLWFs.
Terminal
```
wannier90.x silane
```