Dear Prof. Sclauzero:
Thanks very much for your helpful information!
Best Wishes!
Yours Sincerely,
L. F. Huang
> Date: Mon, 5 Dec 2011 08:56:34 +0100
> From: Gabriele Sclauzero
> Subject: Re: [Pw_forum] band structure for a 72 C atom supercell
> To: PWSCF Forum
> Message-ID:
> Content-Type: text/plain; charset="utf-8"
>
> Dear Elie and Huang,
>
> Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto:
>
> > Dear Elie:
> > This problem is just caused by the fact that the bands at each k point are
> > not sorted according to their symmetry.
>
> The bands from pw.x are sorted according to their energy eigenvalue, if you
> want them sorted "by symmetry" you need to use bands.x after the nscf run.
> Please have a look at Doc/INPUT_BANDS.txt, the input is very simple. You can
> choose between two different "sorting" algorithms, one built directly upon
> symmetry properties of the wavefunctions, and another which uses the overlaps
> between wavefunctions at neighboring k-points.
>
> > It probably has been mentioned many times on this Forum.
>
> Indeed, it has.
>
> > I don't known whether the symmetry sorting of electronic band dispersions
> > have been realized in QE.
>
> It is implemented in PP/sym_band.f90
>
>
> Regards,
>
>
> Gabriele
>
> > If not, I may do this job when time permits.
> >
> > Hope this be of some use to you.
> >
> > Best Wishes!
> >
> > Yours Sincerely,
> > L. F. Huang
> >
> > ------
> > ======================================================================
> > L.F.Huang ?????, Electronic Structure and Phonon Physics
> > ======================================================================
> > Add: Research Laboratory for Computational Materials Sciences,
> > Instutue of Solid State Physics,the Chinese Academy of Sciences,
> > P.O.Box 1129, Hefei 230031, P.R.China
> > Tel: 86-551-5591440(office)
> > Fax: 86-551-5591434
> > ======================================================================
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
>
------
======================================================================
L.F.Huang ?????, Electronic Structure and Phonon Physics
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591440(office)
Fax: 86-551-5591434
======================================================================
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