22: Copper — Symmetry-adapted Wannier functions¶

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

Outline: Obtain symmetry-adapted Wannier functions for Cu. By symmetry-adapted mode, for example, we can make atomic centered \(s\)-like Wannier function, which is not possible in the usual procedure to create maximally localized Wannier functions. For the theoretical background of the symmetry-adapted Wannier functions, see R. Sakuma, Phys. Rev. B 87, 235109 (2013).
Directory: tutorials/tutorial22/s_at_0.00/ Files can be downloaded from here \
Input Files
- Cu.scf The pwscf input file for ground state calculation
- Cu.nscf The pwscf input file to obtain Bloch states on a uniform grid
- Cu.pw2wan The input file for pw2wannier90
- Cu.sym Used only in tutorials/tutorial22/s_at_0.25/. pw2wannier90 reads this file when “read_sym = .true.” in Cu.pw2wan. By default, “read_sym = .false.” and ``Cu.sym`` is the output of ``pw2wannier90, in which the symmetry operations employed in the calculation are written for reference.
- Cu.win The wannier90 input file
Run pwscf to obtain the ground state of Cu
Terminal
```
pw.x < Cu.scf > scf.out
```
Run pwscf to obtain the Bloch states on a uniform k-point grid
Terminal
```
pw.x < Cu.nscf > nscf.out
```
Run wannier90 to generate a list of the required overlaps (written into the Cu.nnkp file).
Terminal
```
wannier90.x -pp Cu
```
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 Cu.mmn, Cu.amn, and Cu.dmn files, respectively).
Terminal
```
pw2wannier90.x < Cu.pw2wan > pw2wan.out
```
Run wannier90 to compute the MLWFs.
Terminal
```
wannier90.x Cu
```

Each directory creates \(s\)-like symmetry-adapted Wannier function centered at different position on top of atomic centered \(d\)-like Wannier functions. See more detail in tutorials/tutorial22/README.