Dear All, I am confused about choosing bds parameter in the transmission calculation of PWCOND. My question is about example on Smogunov's website Monatomic Ni wire with a spin reversal, which can be accessed at http://people.sissa.it/~smogunov/ The manual says- right boundary of the scatt. reg. (left one is at 0 if prefixs is used and = bdl if prefixt is used) Now in this example bds is chosen to be at 1.0, but if I let the system relax and atom at z=1.0 moves away from z=1, would bds still be equal to 1.0? I am guessing so, but I am not sure. Would someone mind explaining this?
-Manoj Srivastava Department of Physics, University of Florida, Gainesville, FL