Dear Arrigo Calzolari I tried to calculate at Gamma point and I am getting as follows Mode Symmetry, C_3V (3m) point group:freq (1 - 1) = 2.5 [cm-1] A_1 L_1 I + Rfreq (2 - 3 ) = 10.4 [cm-1] E L_3 I+Rfreq (4 - 4) = 347.1 [cm-1] A_1 L_1 I+Rfreq (5 - 6 ) = 349.1 [cm-1] E L_3 I + R
I wish to determine LO and TO frequenciesI understand that A means singly degenerate and E doubly degenerate, I and R for Infrared and Raman active How can i interpret in terms of Eg(LO), Eg(TO), Eu(LO), Eu(TO), A1g, A2u ........Which version of QE should i use to get output in this format ? Best Wishes --------------------------------------------------------------------- Dr. Sohail AhmadKing Khalid UniversityAbha, Saudi Arabia --------------------------------------------------------------------
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
