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, [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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
