[CP2K:6740] BROKEN SYMMETRY

[Rizwan Nabi]

Hi S Ling

Thank you for your valuable inputs 

The new NEL values you gave me are working fine, but I just have one query 
about V(II) STATE  do I have to use same values of NEL you have given me 
for V(II) or is there any change required. And would you please give a 
general idea of how to fix these values for any metal such that I may use 
that idea for future work on other metals with different multiplicity. 
Here I am mentioning your comment.

The electronic configuration of V2+ is [Ar]3d34s0. Therefore, instead of +7 
and -7, you should set NEL of the 3d orbital to +3 and -3 for ALPHA and 
BETA spin channels, respectively. "+3" is performed on the electronic 
configuration of atomic V which is [Ar]3d34s2, and you end up with 
(3+3)/2=3 for the ALPHA spin channel. Similarly, for the BETA spin channel, 
you have (3-3)/2=0.



Your help is cordially appreciated!

Regards 

Rizwan
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150703/6a1e6dc4/attachment.htm>