[Pw_forum] Relaxation of impurity in bulk materials

Izaak Williamson izaakw89 at yahoo.com
Thu Jun 9 20:23:43 CEST 2011

Hello everyone,

I am trying to study impurities in SiC bulk material. For this, I use a big 
unitcell of 2x2x2. I do not understand how to do a relaxation in this system, 
ie, which atoms should be kept fixed? I was thinking that the unitcell boundary 
atoms would automatically be kept fixed but that does not seem to be the case. 
Any help will be much appreciated.
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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