[ase-users] Wannier functions

[古孟文]

Dear Alaithan,

I’ve tried to reproduce the following literature: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.72.125119
I guess you need a “calculator” file generated by Crystal calculator (as a “.gpw” file generated from GPAW), and then restart it to calculate Wannier functions.  My calculator was gpaw, so I could follow the following introduction:
https://wiki.fysik.dtu.dk/ase/ase/dft/wannier.html?highlight=wannier
https://wiki.fysik.dtu.dk/ase/tutorials/wannier/wannier.html?highlight=wannier
If it cannot be worked, I guess a possible solution is using GPAW as calculator.

Best regards,
Mong-Wen Gu
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