[CP2K:6720] BROKEN SYMMETRY

[S Ling]

Hi

Please try this one instead. This is only for the initial guess. There is
no guarantee that the electronic configurations will converge to what you
expect after the SCF calculation. Please double check the magnetic moments
on each atom after the calculation. You may find more discussion on the
usage of &BS in the following post by Marcella:

https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ

SL

&KIND Mn1
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
        &ALPHA
          NEL        -2       5
          L            0       2
          N           4       3
        &END
        &BETA
          NEL      -2       -5
          L           0       2
          N          4       3
      &END
    &END
   &END
 &KIND Mn2
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
        &ALPHA
          NEL       -2      3
          L           0      2
          N          4      3
        &END
        &BETA
          NEL      -2     -5
          L           0       2
          N          4       3
      &END
    &END
   &END
 &KIND Mn3
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
          &ALPHA
          NEL          -2     -5
          L               0      2
          N              4       3
        &END
        &BETA
          NEL          -2        3
          L               0       2
          N              4       3
      &END
    &END
   &END
&KIND Mn4
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
        &ALPHA
          NEL       -2       -5
          L            0       2
          N           4       3
        &END
        &BETA
          NEL        -2        5
          L            0        2
          N           4        3
      &END
    &END
   &END


On 30 June 2015 at 13:00, Rizwan Nabi <rizwan... at gmail.com> wrote:

> Hi dear cp2k users
>
> I have a little confusion about BS section of cp2k input.
> I have a poly-metallic complex in which some of my Mn atoms are in +2
> Oxidation state and while some are in +3 Oxidation state i.e Mn(III) and
> Mn(II). Some of my metals ions need to be down-spin while others need to be
> up-spin.
> I tried to keep some up-spin while others down-spin but I do not know
> whether the values I used are correct or not. Would anyone please help me
> set the correct values of KEYWORD NEL in BS.
> Here I am showing my combination of NEL values.
>
> *Here                    Mn1 = MnII SPIN-UP*
> *                           Mn2 = MnIII SPIN-UP*
> *                           Mn3 = MnIII SPIN-DOWN*
> *                           Mn4 = MnII  SPIN-DOWN*
> &KIND Mn1
>       ELEMENT      Mn
>       BASIS_SET    DZVP-MOLOPT-SR-GTH
>       POTENTIAL    GTH-BLYP-q15
>       &BS
>         &ALPHA
>           NEL        0       0
>           L            0       2
>           N           4       3
>         &END
>         &BETA
>           NEL      -2       0
>           L           0       2
>           N          4       3
>       &END
>     &END
>    &END
>  &KIND Mn2
>       ELEMENT      Mn
>       BASIS_SET    DZVP-MOLOPT-SR-GTH
>       POTENTIAL    GTH-BLYP-q15
>       &BS
>         &ALPHA
>           NEL       0      0
>           L           0      2
>           N          4      3
>         &END
>         &BETA
>           NEL      -2     -1
>           L           0       2
>           N          4       3
>       &END
>     &END
>    &END
>  &KIND Mn3
>       ELEMENT      Mn
>       BASIS_SET    DZVP-MOLOPT-SR-GTH
>       POTENTIAL    GTH-BLYP-q15
>       &BS
>           &ALPHA
>           NEL          -2     -1
>           L               0      2
>           N              4       3
>         &END
>         &BETA
>           NEL           0       0
>           L               0       2
>           N              4       3
>       &END
>     &END
>    &END
> &KIND Mn4
>       ELEMENT      Mn
>       BASIS_SET    DZVP-MOLOPT-SR-GTH
>       POTENTIAL    GTH-BLYP-q15
>       &BS
>         &ALPHA
>           NEL       -2       0
>           L            0       2
>           N           4       3
>         &END
>         &BETA
>           NEL        0        0
>           L            0        2
>           N           4        3
>       &END
>     &END
>    &END
>
>
>
> Your help will be cordially appreciated
>
>
> Regards
>
> Rizwan
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150630/32df17d2/attachment.htm>