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

[Miao Gao]

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     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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