[Wannier] unit cell and formula unit
blueway39 at korea.ac.kr
Tue Jul 11 04:07:22 CEST 2017
Dear users and developers Hello. I’d like to ask a question related to the unit cell used in the Wannier90 code. Recently, I study on rhombohedral structure system.
This structure can transform to hexagonal one. In my case, the difference of formula unit between rhombohedral cell and hexagonal cell is three times.
After DFT calculation using WIEN2K code, I got MLWFs of both cases separately. Then I calculated the anomalous Hall conductivity with ‘postw90.x’.
Here is my question. Why are these values of the anomalous Hall conductivity similar in both cases of rhombohedral cell and hexagonal cell even their formula units are not same.
I think these values should be different by three times. Any comment is very helpful for me. Thank you in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Wannier