[Wannier] symmetry in wannier

[Arash Mostofi]

Dear Ding,

(as usual we would be grateful if you would please add your affiliation 
so that we know a little bit more about you)

An issue that I think is related to your question was briefly discussed 
in a previous thread

http://www.democritos.it/pipermail/wannier/2012-August/000573.html

Alternatively, any crystal symmetries can be explicitly preserved by 
generating WFs through projection only (eg, onto a set of trial orbitals 
that have the desired symmetries; sometimes referred to as 
"symmetry-adapted" WFs in the literature), rather than the usual 
procedure of projection followed by iterative refinement of the subspace 
and gauge. See Sections II.I.1 and II.I.2 of Rev Mod Phys 84, 1419 
(2012) for more details.

In Wannier90 it is relatively straightforward to perform the subspace 
selection step by projection only: the number of iterative steps used 
for the disentanglement procedure needs to be set to zero.

Best wishes,

Arash


--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 22/05/2013 03:42, ding wrote:
> Dear Wannier users,
>      How to apply symmetry protection in Wannier 90 code? The unit cell
> is LaFeAsO, the space group   is 129_P4/nmm, and one unit cell contains
> two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the
> effecitve  tight binding Hamiltionian.  But  I  found that the chemical
> potentials of  the five 3d orbitals  from the two equivalent Fe atoms is
> different. For example, the  chemical potential of the dxy orbital from
> one Fe atom is different from that of the orther Fe atom. Can anyone
> give some suggetions?
>   Thanks a lot !
>
>
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