PAW vs US-PP
Posted: Fri Jun 30, 2006 10:06 am
Dear all,
I have met the next problem with relaxation: when I relax structure with magnetic impurity (Mn) using PAW potentials, I did not get self-consistence at all, but when I use US-PP, the structure relaxed properly. What can be the reason of such behaviour and should I include any special options, when I use PAW instead of US-PP?
I have met the next problem with relaxation: when I relax structure with magnetic impurity (Mn) using PAW potentials, I did not get self-consistence at all, but when I use US-PP, the structure relaxed properly. What can be the reason of such behaviour and should I include any special options, when I use PAW instead of US-PP?