On Sat, 2014-10-25 at 11:50 +0900, [email protected] 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
