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<div>Dear Prof. Sclauzero:
<BR>
Thanks very much for your helpful information!
<BR>
Best Wishes!
<BR>
Yours Sincerely,
<BR>
L. F. Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Mon, 5 Dec 2011 08:56:34 +0100
<BR>
</FONT><FONT color=#444444>> From: Gabriele Sclauzero
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] band structure for a 72 C atom supercell
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset="utf-8"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Dear Elie and Huang,
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto:
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Dear Elie:
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> This problem is just caused by the fact that the bands at each k point are not sorted according to their symmetry.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> 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.
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</FONT><FONT color=#444444>> 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.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> It probably has been mentioned many times on this Forum.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Indeed, it has.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> I don't known whether the symmetry sorting of electronic band dispersions have been realized in QE.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> It is implemented in PP/sym_band.f90
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Regards,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Gabriele
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> If not, I may do this job when time permits.
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Hope this be of some use to you.
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Best Wishes!
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Yours Sincerely,
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> L. F. Huang
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> ------
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> ======================================================================
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> L.F.Huang ?????, Electronic Structure and Phonon Physics
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> ======================================================================
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Add: Research Laboratory for Computational Materials Sciences,
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Instutue of Solid State Physics,the Chinese Academy of Sciences,
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> P.O.Box 1129, Hefei 230031, P.R.China
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Tel: 86-551-5591440(office)
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Fax: 86-551-5591434
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> ======================================================================
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> _______________________________________________
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Pw_forum mailing list
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> <A href=mailto:Pw_forum@pwscf.org>Pw_forum@pwscf.org</A>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> <A href=http://www.democritos.it/mailman/listinfo/pw_forum target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> ? Gabriele Sclauzero, EPFL SB ITP CSEA
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</FONT><FONT color=#444444>> PH H2 462, Station 3, CH-1015 Lausanne
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</FONT><FONT color=#444444>>
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<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang （黄良锋）, Electronic Structure and Phonon Physics
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591440(office)
<BR>
Fax: 86-551-5591434
<BR>
======================================================================
<BR>
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