[CP2K:6758] magnetic moment

S Ling lingsa... at gmail.com
Sat Jul 11 22:02:59 UTC 2015


As I mentioned in my previous posts, the &BS subsection only provides a
better initial guess for atoms with magnetic moments, and the SCF
calculation will always try to find a lower energy electronic
configuration, which is probably the reason that you got different magnetic
moments on some atoms from what you specified initially. There are two
possibilities: (1) there is no minimum for the electronic configuration
which you specified; (2) there is a minimum for the electronic
configuration which you specified, but your initial guess is not good
enough to lead the SCF calculatation toward that minimum. I am not sure how
to deal with the second situation. You might need to provide a better guess
for the geometry in addition to the initial guess on the electronic


On 11 July 2015 at 08:38, Rizwan Nabi <rizwan... at gmail.com> wrote:

> Hi Guys
> 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
> Rizwan
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