[Pw_forum] electron phonon coupling of supercells

luch001 luch001 at 126.com
Sun Oct 15 16:53:32 CEST 2006


 

Dear all, 
 
    Maybe I have not illustrate problem clearly. 
I want to perform EPC calculation on a supercell.
 Take NaCl as a example, I construct a 2*2*2 supercell
 in the unit of primitive cell, whose space group is P1
 with the lowest symmetry. We all know that the EPC
 is a much time consuming process. Introducing symmetry 
operation to the system can speed the calculation greatly. 
My question is how can I introduce symmetry to the supercell I mentioned above in the precondition of obtaining physical results.
 
 
 
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