[Pw_forum] Phonon dispersion grid

Elias Albert physics-passion at live.com
Thu Nov 15 14:45:40 CET 2012


Dear All ,
I have a supercell with 42 atoms and I need to calculate the phonon dispersion . How many q points in the phonon grid (nq1, nq2, nq3) do I need to use and be sufficient for a good calculation?

Thanks
EliasUniversity of DerbyUK
 		 	   		  
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