[Pw_forum] band structure symmetry

pourya at flex.phys.tohoku.ac.jp pourya at flex.phys.tohoku.ac.jp
Sat Oct 25 04:50:52 CEST 2014


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?)

     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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