[Wien] structural minimization in a non-spinpolarized setting with a further spinpolarized calculations

Volodymyr Svitlyk svitlyk at esrf.fr
Sat Jul 16 13:52:36 CEST 2011


Dear Wien2k experts,

I am wondering if it is appropriate to perform a structural relaxation 
in a non-spinpolarized  setting and then continue with a spinpolarized 
calculations? Or should one always start with a spinpolarized setting 
from the very beginning?

Thank you,
Volodymyr






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