[CP2K-user] [CP2K:17163] NEL value for Oxygen

[Krack Matthias (PSI)]

Dear Garima

With the &BS section, you can only define the electronic configuration of an atomic kind for the initial atomic guess which is gone already after the first SCF iteration step. You cannot fix any electronic configuration in that way.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of GARIMA <bangar263 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 14 June 2022 at 14:45
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17163] NEL value for Oxygen

Dear cp2k users,

I am using Fe(III)-O2- based system for my calculations. I am facing problem in fixing the NEL value for O atom in that.
&BS
        &ALPHA
          NEL      -1
          L         1
          N         2
        &END ALPHA
        &BETA
          NEL       0
          L         1
          N         2


I am not able to get positive spin moment for distal oxygen. I tried different combinations of NEL but, every time proximal O spin moment is positive and distal O is getting negative value
Can anyone help me to fix the NEL value with which I can do broken symmetry calculations..

Thanks,
Garima
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