[Wien] fold2Bloch Question - Missing data points

[de Boer, Tristan]

Hi Oleg,

Thanks for the suggestion! Carefully reconsidering the path needed in 
the Brillouin zone resolved the issue.

Best Regards,

Tristan

On 2019-03-27 7:43 PM, Oleg Rubel wrote:
> Hello Tristan,
>
> I see your difficulty. The generation of the k-path for unfolding is a 
> bit tricky. For instance, if you want to see [(0,0,0) -> (1/2, 0, 0)] 
> section after unfolding, your *.klist file should include points 
> [(-1/2, 0, 0) -> (1/2, 0, 0)] to generate *.vector file. It sounds 
> counter-intuitive from a regular band structure plot point of view. 
> However it helps to think of the primitive Brillouin zone a set of 
> small 'tiles'. Each tile is a supercell BZ. When the k list is limited 
> to [(0,0,0) -> (1/2, 0, 0)] points, only half of the tile is meshed. 
> When tiles are put together to form the primitive BZ, you will see 
> 'gaps' in the mesh in place of the missing part [(-1/2, 0, 0) -> 
> (0,0,0)].
>
> Please check this tutorial
> https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms 
>
>
> When path gets complicated, generation of the *.klist file becomes not 
> straightforward. There is a Matlab script to assist with generating 
> the k path for unfolding
> https://github.com/rubel75/fold2Bloch-VASP/blob/master/utils/fold.m
> It generates the list of k points in VASP format because it is simple, 
> but you can get the idea and edit *.klist file accordingly.
>
> I hope it is not very confusing.
>
> Best regards
> Oleg
>