[CPMD-list] Wannier orbital calculation

[Ari.P.Seitsonen at iki.fi]

Dear Rongjian,

  I didn't quite understand all of your questions, but for the first
one: Did you specify

&CPMD
  PROPERTIES
...
&END

in the input (instead of e.g. optimisation of the wavefunctions)?

    Greetings,

       apsi

> Dear everyone:
> I wander if who can answer my question. I want to calculate the
> localized Wannier orbitals.
> Then I used such keywords:
> 
> &CPMD
> WANNIER WFNOUT DENSITY
> &END
> .......
> &PROP
> LOCALIZE
> PROJECT  WAVEFUNCTION
> &END
> 
> But I have found no Wannier orbitals output. Thus I have to used
> such keywords: "DIPOLE DYNAMICS WANNIER", and I have changed my
> input to "WANNIER WFNOUTAll", it seem ok. But the output file is too
> many. Also I have tried the "PARTIAL" and "LIST" options, while CPMD
> can not work. So I wander if this input is ok? Is it need to set
> clear numbers of Wannier orbitals in the input file? If this is ok,
> how to write the input file?
> 
> Thank you! Any comment and help will be greatly appreciated!
> 
> Sincerely yours,
> Rongjian Sa

-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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