[Pw_forum] Phonon calculations

Elias Albert physics-passion at live.com
Mon Nov 12 05:46:38 CET 2012


Dear all,
I am doing some phonon calculations for an 8 atom supercell at q=0. I have therefore got 24 irreducible representations.. These representations are all of A symmetry. 
(1) Is there a possibility to calculate the phonon frequencies for each representation on its own (as I am interested in checking the value of first frequency) or does the code calculate all 24 representations in one go ?
(2) Is there a way that the code just calculates the dynamical matrices WITHOUT diagnalizing them? and then use dynmat.x to do the diagonalization? If this is possible, does it reduce computation time?
Thanks
Elias ALbertUniversity of DerbyDE 11 4FGUK  		 	   		  
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