[Pw_forum] maximally localized wannier function and k points generated

[Wei Zhou]

thank you very much ,your answer is so clearly, now I know what to do !

2007/8/29, Andrea Ferretti <ferretti.andrea at unimore.it>:
>
>
> Hi Zhou,
>
> >   I am a newe pwscf user , I want to calcalate the maximally localized
> > wannier function use pwscf together with Want,
> > I have two question .
>
> (note that, due to technical problems with the web site, want-2.1 is
> there only since few days ago; consider to update to this version if the
> case)
>
> > I want to user molececalr dynamics to simulate different strcure  at
> > temperature and pressure ,and calcualate
> > the maximally localized wannier function of the differet structure
> > and to see it's changs .my system is metal,
> > I wonder if I can use pwscf and Want to achieve this aims-simulating
> > different strcure and calculating  maximally localized
> >  wannier function.
>
> yes, you can; maximally localized Wannier funcitons for metals are
> computed following the framework of Souza, Marzari and Vanderbilt.
>
> > I know If my system is not metal ,then CP method is
> > encough ,but if I  use BODM molecular dynamics,then how
> > I can calculate the maximally localized wannier function,this is the
> > first question.
>
> whatever method you use to compute the electronic structure of
> your system, espresso will export dft data in the same way (i.e. with
> the same format),
> so you can compute WFs on top of any configuration you have computed...
> see below for the technical aspects (input vars, etc)
>
> >  Second question, I have searched  the pwsfc maillist    for calculating
> > maximally localized wannier function , the first step is scf calculation
> > ,second is nscf calculation, then run want calculation ,I feel puzzle
> the k
> > points generation of three procedure ,are these is the same.all along
> the
> > standard symmetry lines ?
>
> WanT needs DFT data (the "electronic structure") on a regular (i.e.
> equally spaced) mesh of k-points in the *full* BZ;
> where full means not reduced by symmetry (the possibility of using kpt
> symmetrization is under development at the moment, but not yet available
> for production).
>
> a way to do a WF calculation using pwscf is the following:
>
> * perform a scf calculation   (whatever kpt mesh which gives you a
>                               converged charge density)
>
> * perform a nscf calculation  providing a regular kpt mesh over the whole
>                              Brillouin zone. Such mesh can be generated
>                              with the kgrid.x utility of WanT
>
> * do not forget to use wf_collect = .TRUE. in the nscf calculation,
> or to run pw_export.x after the nscf calculation to export dft data
>
> note that *all* these calculations aim to sample the full BZ, and
> therefore there is no reference to any "standard symmetry line"
>
>
> > Thanks in advance.
> > **Best regards,
> > ZhouDaWei
> >
>
> hope it helps
> andrea
>
> --
> Andrea Ferretti
> National Research Center S3, CNR-INFM  ( http://s3.infm.it )
> Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
> Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
> URL: http://www.nanoscience.unimo.it
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
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>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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