[CP2K-user] [CP2K:12564] NEL values

[Krack Matthias (PSI)]

Hi Jiapeng

Slide 22 and 23 of that presentation<https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/Implicit_Solvent_Methods_and_DFT_U.pdf> 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

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Jiapeng Liu
Sent: Donnerstag, 28. November 2019 02:42
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:12564] NEL values

Hi Matthias,

Thanks for your reply. I am wondering if there is a mistake. In both spin configurations, the NEL value of 4s orbital is -2 for both ALPHA and BETA. Is this correct as only 2 electrons are there in 4s orbital? Also, I am not very clear on how to configure the 3d orbital to satisfy the high-spin or low -spin state. Can you give me some explanation? Thanks very much.

Regards,
Jiapeng
On Thursday, November 28, 2019 at 12:33:36 AM UTC+8, Matthias Krack wrote:
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: c... at googlegroups.com<mailto:c... at googlegroups.com> <c... at googlegroups.com<javascript:>> On Behalf Of Elham M.Goliaei
Sent: Dienstag, 26. November 2019 11:46
To: cp2k <c... at googlegroups.com<javascript:>>
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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