[Pw_forum] band structure symmetry

[pourya]

Dear Andrea

I appreciate you.

Best Regard,
Pourya Ayria
On 10/27/2014 05:19 PM, Andrea Dal Corso wrote:
> 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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