[CP2K-user] [CP2K:12546] NEL values

[Krack Matthias (PSI)]

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

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Elham M.Goliaei
Sent: Dienstag, 26. November 2019 11:46
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12546] NEL values

  Dear all,

  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
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