[Pw_forum] Relaxation of impurity in bulk materials
izaakw89 at yahoo.com
Thu Jun 9 20:23:43 CEST 2011
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.
Boise State University
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