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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