spn density problem

Marcella Iannuzzi marci... at gmail.com
Tue Jun 16 08:18:04 UTC 2015


you can also use the cubecruncher code to recenter the cube file. It is in 


On Tuesday, June 16, 2015 at 9:51:32 AM UTC+2, Rizwan Nabi wrote:
> 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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