[CP2K:6868] NaN Results with &BS

[S Ling]

Hi

For the d9 electron configuration in a spin-polarised calculation, you
should have 5 d electrons in the spin ALPHA channel, and 4 d electrons in
the spin BETA channel (or 4 spin ALPHA and 5 spin BETA). Therefore, for
Cu1, you should use

&BS
 &ALPHA
   NEL -1 5  #((5+5)/2=5)
   L 0 2
   N 4 3
 &END
 &BETA
   NEL -1 3  #((5+3)/2=4)
   L 0 2
   N 4 3
 &END
&END BS

and for Cu2, you should use

&BS
 &ALPHA
   NEL -1 3  #((5+3)/2=4)
   L 0 2
   N 4 3
 &END
 &BETA
   NEL -1 5  #((5+5)/2=5)
   L 0 2
   N 4 3
 &END
&END BS

SL

On 4 August 2015 at 21:29, Henrique Junior <henri... at gmail.com> wrote:

> Dear CP2K group,
>
> Trying to perform a broken symmetry in a structure with two Cu(II)
> centers, as I have understood from here [1] (S Ling) and here [2]
> (Marcella) there is a scaling factor = 2 to take into consideration when
> setting my &ALPHA and &BETA channels. Copper is [Ar] 3d10 4s1 and since I
> want to get Cu(II) my goal is [Ar] 3d9 (with one unpaired electron).
>
> Taking into account the scaling factor:
>
>
> &KIND Cu1
>
> ELEMENT Cu
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &BS
>
> &ALPHA
>
> NEL -1 8 *(because (10 + 8)/2 = 9 and I want 3d9, unpaired e- spin up) *
>
> L 0 2
>
> N 4 3
>
> &END
>
> &BETA
>
> NEL -1 -10 *(because (10 - 10)/2 = 0 and I want 3d0, no e-) *
>
> L 0 2
>
> N 4 3
>
> &END
>
> &END
>
> &END KIND
>
> &KIND Cu2
>
> ELEMENT Cu
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &BS
>
> &ALPHA
>
> NEL -1 -10 *(because (10 - 10)/2 = 0 and I want 3d0, no e-) *
>
> L 0 2
>
> N 4 3
>
> &END
>
> &BETA
>
> NEL -1 8 *(because (10 + 8)/2 = 9 and I want 3d9, unpaired e- spin down)*
>
> L 0 2
>
> N 4 3
>
> &END
>
> &END
>
> &END KIND
>
>
> The results (attached) is a myriad of NaNs and 0.000000000
>
> Any ideas will be very much appreciated.
>
>
> [1] -
> https://groups.google.com/forum/#!searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ
>
> [2] -
> https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ
>
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