I am trying to
set up inputs for Co(2+) (4s0 3d7) system with two different configurations of
high spin (11, 11, 1, 1, 1) and low spin (11, 11, 11, 1, 0).
Can you guide me how to set NEL values in &ALPHA and &BETA
subsections?
Best Regards,
Elham
Hi Elham
You may try for the Co(2+) high-spin:
&BS
&ALPHA
N 4 3
L 0 2
NEL -2 3
&END ALPHA
&BETA
N 4 3
L 0 2
NEL -2 -3
&END BETA
&END BS
and for the low-spin:
&BS
&ALPHA
N 4 3
L 0 2
NEL -2 1
&END ALPHA
&BETA
N 4 3
L 0 2
NEL -2 -1
&END BETA
&END BS
HTH
Matthias
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Hi Jiapeng
Slide 22 and 23 of that presentation from a recent CP2K tutorial might help.
You have always to consider the total number electrons for an l number, then modify it by NEL electrons and divide by two which should result in the desired number of alpha or beta electrons for that l number.
HTH
Matthias
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