[Wannier] Query about wannier90 calculations on disordered supercell

[Stepan Tsirkin]

Dear Mouyang,


As I understand, there is no fundamental obstruction to make the k-mesh 
1x1x1, So you will have a Gamma-only sampling. Although I do not have 
experience in that. Did you try that, and did you come across some 
difficulties?


Best Regards,

Stepan



On 26.10.23 05:15, Mouyang Cheng wrote:
> Dear Wannier90 developers,
>
> This is Mouyang Cheng, a student at MIT. I'm interested in generating 
> wannier orbitals for disordered systems, e.g. amorphous 2D graphene 
> sheet (large disorder). I've read several articles successfully coping 
> with applying generalized Wannier orbitals on disordered systems like:
> Maximally-localized Wannier functions for disordered systems: 
> Application to amorphous silicon - ScienceDirect 
> <https://www.sciencedirect.com/science/article/abs/pii/S0038109898001756>;
>
> However as to my understanding in the user manual of Wannier90, we 
> need to specify the Kmesh and number of bands to do wannier fit. But 
> for a large supercell (~200 atoms) it is only practical for DFT to 
> deal with only one Gamma point for BZ, and there is no concept of band 
> in non-crystals.
>
> *So my question is: can Wannier90 deal with such an amorphous 
> supercell and get a tight-binding Hamiltonian? *If not, could you give 
> any suggestions on any other code or convenient methods; If yes, how 
> does it work?
>
> Thank you so much for taking your time reading this email and I would 
> greatly appreciate any help or clarification.
>
> Best regards,
> Mouyang Cheng
>
> NSE, Massachusetts Institute of Technology
> <https://www.sciencedirect.com/science/article/abs/pii/S0038109898001756>
> 	
> Maximally-localized Wannier functions for disordered systems: 
> Application to amorphous silicon 
> <https://www.sciencedirect.com/science/article/abs/pii/S0038109898001756>
> We use the maximally-localized Wannier function method to study 
> bonding properties in amorphous silicon. This study represents, to our 
> knowledge, the …
> www.sciencedirect.com
>
>
>
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