[CP2K:6740] BROKEN SYMMETRY

[S Ling]

Hi

It could relate to the settings on NEL in &BS section, but without your
input, I cannot say anything. Please also try the following settings. It is
a little bit different from the previous one.

SL

   &KIND Mn1
      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 Mn2
      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      -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        1
          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        3
          L            0        2
          N           4        3
      &END
    &END
   &END

On 2 July 2015 at 16:24, Rizwan Nabi <rizwan... at gmail.com> wrote:

> Hi  S Ling
>
> I tried with the same option of BS section but I am getting some error in
> my output file as it does not print electron density, charges and energy. I
> do not know where the problem lies. Here I am attaching my output file
> generated. Please check it once.
>
>
>
> Regards
>
> Rizwan
>
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