37: Bcc Iron — Translationally-invariant Wannier Interpolation¶

Outline: Perform Wannier interpolation of orbital magnetization using translationally-invariant formulas.
Directory: tutorial/tutorial37/
Input Files
- Fe.scf The pwscf input file for ground state calculation
- Fe.nscf The pwscf input file to obtain Bloch states on a uniform grid
- Fe.pw2wan Input file for pw2wannier90
- Fe.win The wannier90 input file
For both directories, run pwscf to obtain the ground state of silicon
Terminal
```
pw.x < Fe.scf > Fe.out
```
Run pwscf to obtain the Bloch states on a uniform k-point grid.
Terminal
```
pw.x < Fe.nscf > nscf.out
```
Run wannier90 to generate a list of the required overlaps (written into the Fe.nnkp file).
Terminal
```
wannier90.x -pp Fe
```
Run pw2wannier90 to compute the overlap between Bloch states and the projections for the starting guess (written in the Fe.mmn, Fe.amn, and Fe.uHu files).
Terminal
```
pw2wannier90.x < Fe.pw2wan > Fe.out
```
Run wannier90 to compute the MLWFs.
Terminal
```
wannier90.x Fe
```
Run postw90 to perform Wannier interpolation of orbital magnetization with and without translationally-invariant formulas. You can use the option transl_inv_full.
Terminal
```
postw90.x Fe
```
Do step 6 varying the fermi energy and obtain a graph for the relation between orbital magnetization and the fermi energy. Compare the results of without_translation and with_translation directories for both transl_inv_full = F and transl_inv_full = T.

Further ideas¶

Increase the grid and find out that the transl_inv_full = T case converges faster.