[Pw_forum] How to get the wannier_band.dat file

[yumin qian]

Dear Dmitry Korotin
  Thanks for your reply, it is very kind of you
  Can you tell me the right procedure, from a conventional LDA band
calculation to finally get the band dispersion  using wannier basis? I need
to compare how the wannier function will improve the result. Can it be
used in the case of  spin orbital coupling with LDA+U ?

2010/11/10 Dmitry Korotin <dmitry at korotin.name>

> Dear, Y. M. Qian.
>
> Data in wannier_bands.dat are eigenvalues of Hamiltonian in Wannier
> functions basis. I suppose that it is definetly what you need.
> There are no special parameters that control the output. You are only
> able to generate or not to generate wannier_bands.dat during
> Hamiltonian matrix construction.
>
> Anyway, there are special example of wannier_ham.x run in standart QE
> examples.
>
> You are welcome to ask if you have any questions.
>
> 2010/11/10 yumin qian <yuminqian at gmail.com>:
>  > Dear PWscf user
> >      I want to get the band dispersion information using wannier orbital,
> I
> > find the file  wannier_ham.f90 the output date can be written
> > in wannier_band.dat
> >      is anybody  know what data is meaning? Are they the same with
> > conventional band dispersion curve ?  which parameter control the output
> > data?
> >
> > --
> > Sincerely Y. M. Qian
> > Laboratory of Condensed Matter Theory and Materials Computation
> > Institute of Physics(IOP), Chinese Academy of Sciences(CAS)
> > Tel:  + 8610 8264 9147
> > E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
> > P.O.Box 603   Beijing 100190
> > China
> >
> >
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> >
> >
>
>
>
> --
> Best regards,
> Dmitry Korotin
>
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620041 Ekaterinburg GSP-170
> Russia
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-- 
Sincerely Y. M. Qian
Laboratory of Condensed Matter Theory and Materials Computation
Institute of Physics(IOP), Chinese Academy of Sciences(CAS)
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
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