NEL Value fixing
reshma... at gmail.com
reshma... at gmail.com
Mon Jan 29 07:00:16 UTC 2018
Dear cp2k users,
I am using Cr(II) based system for my calculations. I am facing problem in
fixing the NEL value for Cr(II).
&ALPHA
NEL -2 -1
L 0 2
N 4 3
&END ALPHA
&BETA
NEL -2 -1
L 0 2
N 4 3
&END BETA
I am getting correct electron count of 22 electron for Cr(II) only when
above mentioned NEL combination (alpha -1 and beta -1) are used.
But with the same alpha beta values (-1,-1) I can not proceed for broken
symmetry approach.
Can anyone help me to fix the NEL value with which I can do broken symmetry
calculations..
Thanks,
Reshma
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