spn density problem
Rizwan Nabi
rizwan... at gmail.com
Tue Jun 16 07:51:31 UTC 2015
Hi CP2K users and developers
I am trying to do geometry optimization of my complex system and after
obtaining SPIN_DENSITY_CUBE FILE, the spin density is shifted away from
complex itself only a part of the spin density is retained on the central
metal ion. Is there any problem with my input file? Any solution to the
issue?
Here I am attaching my input file and snapshot of the spin density plot.
Regards
Rizwan
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