rizwan... at gmail.com
Sat Jul 11 07:38:00 UTC 2015
I am trying to do BS approach for my complex in which some of my metal ions
are UP-SPIN while others are DOWN-SPIN but in the output I am getting
negative spin density for some of metal ions which I had kept UP-SPIN in
the input by using BS method. Though I should get negative values of spin
moment for those ions only which I had kept DOWN-SPIN. Would anyone please
explain me how this occurs and how this problem should be addressed.
Your help is cordially appreciated
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