[Pw_forum] band structure symmetry

[Andrea Dal Corso]

On Sat, 2014-10-25 at 11:50 +0900, pourya at flex.phys.tohoku.ac.jp wrote:
> Dear all
> Hi,
> When I calculate band structure in the out put file there are some
> information that I do not know what their interpretation are.
> 
> the number of band, its energy, 1-->(what does it mean 1?), symmetry of
> wavefunction, D_1 or D_2 or D_3 or D_4( I do not know what they are), S_1
> or S_2 or S_3 or S_4 (What are they?)
> 


1 -> degeneracy of the band

D_1, etc,
S_1, etc 

are alternative names of the same irreducible representation A_1. 
In the literature different names are used for the same representation, 
some of them are reported in the output.

HTH,

Andrea



>      e(  4 -  4) =     -3.27325  eV     1   --> B_2  D_4  S_4
>      e(  5 -  5) =     -2.47818  eV     1   --> A_2  D_2  S_2
>      e(  6 -  6) =      7.61142  eV     1   --> B_2  D_4  S_4
>      e(  7 -  7) =      9.87798  eV     1   --> A_1  D_1  S_1
>      e(  8 -  8) =     10.36830  eV     1   --> B_1  D_3  S_3
>      e(  9 -  9) =     10.67370  eV     1   --> A_1  D_1  S_1
>      e( 10 - 10) =     11.78493  eV     1   --> B_2  D_4  S_4
> 
> 
> I will appreciate you to help me to understand the meaning of them.
> 
> Thanks in advance !
> 
> P. Ayria
> PhD. student of Tohoku university
> 
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Andrea Dal Corso                    Tel. 0039-040-3787428
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