[Pw_forum] band structure for a 72 C atom supercell

[Gabriele Sclauzero]

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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