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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150616/6a18f871/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: VPc-t9B_Au144.inp
Type: chemical/x-gamess-input
Size: 3145 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150616/6a18f871/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vpc.png
Type: image/png
Size: 156699 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150616/6a18f871/attachment.png>


More information about the CP2K-user mailing list