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?
PAW vs US-PP
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Hanna
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PAW vs US-PP
Last edited by Hanna on Fri Jun 30, 2006 10:06 am, edited 1 time in total.
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admin
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PAW vs US-PP
Usually, PAW PPs are even better than the US-ones...
maybe it is necessary to decrease the (magnetic) mixing parameters
until a certain pre-convergence is reached?
have a look at the rms(c) column of CONTCAR to check
maybe it is necessary to decrease the (magnetic) mixing parameters
until a certain pre-convergence is reached?
have a look at the rms(c) column of CONTCAR to check
Last edited by admin on Fri Jun 30, 2006 11:48 am, edited 1 time in total.