spn density problem

Matt W MattWa... at gmail.com
Tue Jun 16 08:00:37 UTC 2015


the SPIN-DENSITY cube file places the spin density within the box 
dimensions that you give it going from 0-L where L is that lattice vector 
you give in each direction. The atoms, however, are not centered in the box 
by default, but just are where you put them.

Using VMD to visualize these file I use "pbc wrap" to move the atoms back 
into the same cell as the spin-density. Other codes probably have a similar 
option. Or you CENTER_COORDINATES in the topology section or otherwise 
ensure all atoms are in the main supercell box.


On Tuesday, June 16, 2015 at 8:51:32 AM UTC+1, 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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