21: Gallium Arsenide — Symmetry-adapted Wannier functions¶

Note: This tutorial requires a recent version of the pw2wannier90 interface.

Outline: Obtain symmetry-adapted Wannier functions out of four valence bands of GaAs. For the theoretical background of the symmetry-adapted Wannier functions, see R. Sakuma, Phys. Rev. B 87, 235109 (2013).
Directory: tutorials/tutorial21/atom_centered_As_sp/ Files can be downloaded from here
Input Files
- GaAs.scf The pwscf input file for ground state calculation
- GaAs.nscf The pwscf input file to obtain Bloch states on a uniform grid
- GaAs.pw2wan The input file for pw2wannier90
- GaAs.win The wannier90 input file
Run pwscf to obtain the ground state of GaAs
Terminal
```
pw.x < GaAs.scf > scf.out
```
Run pwscf to obtain the Bloch states on a uniform k-point grid
Terminal
```
pw.x < GaAs.nscf > nscf.out
```
Run wannier90 to generate a list of the required overlaps (written into the GaAs.nnkp file).
Terminal
```
wannier90.x -pp GaAs
```
Run pw2wannier90 to compute the overlap between Bloch states, the projections for the starting guess, and the symmetry information needed for symmetry-adapted mode (written in the GaAs.mmn, GaAs.amn, and GaAs.dmn files, respectively).
Terminal
```
pw2wannier90.x < GaAs.pw2wan > pw2wan.out
```
Run wannier90 to compute the MLWFs.
Terminal
```
wannier90.x GaAs
```

Each directory creates different kind of symmetry-adapted Wannier function. See more detail in tree/develop/tutorials/tutorial21/README.