[Wannier] What is correct usage of translate_home_cell and

[Mostofi, Arash]

Dear Wannier90 user,

We still do not know who you are or where you are from…

translate_home_cell only affects the centres written to the xyz file, nothing else. On the other hand, translation_centre_frac actually modifies the phase factors that are used to calculate the Hamiltonian in the WF basis.

Best wishes,

Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Director, Thomas Young Centre @Imperial
Imperial College London

On 2 May 2017, at 01:48, balabi <balabi at qq.com<mailto:balabi at qq.com>> wrote:

Dear Arash,

Thank you so much for reply.

You are right. They are indeed still in the home cell. They are so 'far away' from C atom, makes me feel they are not in the home cell. I should have double check that.

Besides, I think I don't quite understand translation_centre_frac. It seems that translation_centre_frac is similar to translate_home_cell except that it can translate to WF centers to arbitray cell? Am I right?

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