[Pw_forum] band symmetry analysis for Pt (example04 in PP directory)

[Paolo Giannozzi]

There is a doubly-degenerate state at 34.84024 eV 
that is not present in the reference results. It might
be a consequence of the change of default starting 
wavefunctions: a small randomization is added to the 
superposition of atomic wavefunctions. This breaks
the symmetry and prevents iterative diagonalization
from "missing" some states (something that in theory
shouldn't happen, but in practice sometimes does, 
especially where high symmetry is present)

P.
On Fri, 2013-04-12 at 20:42 +0800, Miao Gao wrote:
> Dear all:
> bands.x can be used to analyse the band symmetry, as 
> demonstrated in example04 in PP directory.
> But when I run this example, I get different result
> with the reference data for Gamma point.
> ---------------------------------------------------------------
> reference in example04:
> xk=(   0.00000,   0.00000,   0.00000  )
> ...
> Band symmetry, O_h (m-3m)  double point group:
> 
>      e(  1 -  2)   =      7.27272  eV     2   --> G_6+
>      e(  3 -  6)   =     13.29785  eV     4   --> G_8+
>      e(  7 -  8)   =     14.29146  eV     2   --> G_7+
>      e(  9 - 12)  =     16.11924  eV     4   --> G_8+
>      e( 13 - 14) =     38.36105  eV     2   --> G_6-
>      e( 15 - 18) =     39.65390  eV     4   --> G_8-
> -----------------------------------------------------------------
> my results (from QE-5.0.1 ! and QE-5.0.2)
>      Band symmetry, O_h (m-3m)  double point group:
> 
>      e(  1 -  2)   =      7.27271  eV     2   --> G_6+
>      e(  3 -  6)   =     13.29786  eV     4   --> G_8+
>      e(  7 -  8)   =     14.29147  eV     2   --> G_7+
>      e(  9 - 12)  =     16.11925  eV     4   --> G_8+
>      e( 13 - 14) =     34.84024  eV     2   --> G_7-
>      e( 15 - 16) =     38.36105  eV     2   --> G_6-
>      e( 17 - 18) =     39.65390  eV   &n! bsp; 2   -->   ?
> -----------------------------------------------------------------
> What is the reason for the differences ranging form 13-th band to
> 18-th band?
> Does it relate to different compiled libraries?
> Any help will be appreciated.
> 
> Best
> 
> Miao Gao
> 
> --------------------------------------------------
> Ph.D. student of Department of Physics, 
> Renmin University of China.
> --------------------------------------------------
> 
> 
> 
> 
> 
> 
> 
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