[Pw_forum] band structure for a 72 C atom supercell

[Elie M]

Dear Professor Sclauzero,
Thanks very much for this important piece of information,
Elie

From: gabriele.sclauzero at epfl.ch
Date: Mon, 5 Dec 2011 08:56:34 +0100
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] band structure for a 72  C atom supercell



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 （黄良锋）, 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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§ Gabriele Sclauzero, EPFL SB ITP CSEA   PH H2 462, Station 3, CH-1015 Lausanne



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