[Wannier] hidden actions taken by wannier90?

[Nicola Marzari]

Nicola Marzari wrote:
> 
> 
> Dear Jon,
> 
> 
> have a look at the Posternak...Marzari 2002 PRB. I presume that
> that refers to your problem - you need to diagonalize in the subspace of
> localized orbitals to recover symmetries that are not built in in
> the second-moment minimization.
> 
> Let us know if that is the problem that affects you,
> 
>             nicola
> 
> 
> jon wrote:
>> Dear Colleagues,
>>
>> I am working on DMFT applied to iron pnictide and need to obtain the 
>> impurity Green function, which is basically the bare Green function 
>> being summed over all the momentum points in 1BZ. The tight-binding 
>> hoppings are extracted from fitting to a band structure calculated 
>> through MLWS using wannier90. These hoppings have cubic symmetry(on 2D 
>> plane though). The impurity Green function turns out to be diagonal in 
>> the orbital indices. This is not generally the case unless the wannier 
>> states have been taken further actions to form cubic harmonics(I am 
>> not an LDA expert, thus please correct me if I am wrong here) before 
>> output. However, the tutorial or introduction does not explicitly 
>> mention this action and I am thus confused.
>>
>> Thanks,
>>
>> Sincerely,
>> Jon
>>
>>
>> ------------------------------------------------------------------------
>>
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> 
> 


-- 
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu