[CP2K:6869] NaN Results with &BS

S Ling lingsa... at gmail.com
Wed Aug 5 02:09:38 UTC 2015
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Sorry, please forget about my previous email. I had Mn (d5) instead of Cu
(d10) in my mind. Your new setting makes sense to me.

SL
On 5 Aug 2015 02:45, "Henrique C. S. Junior" <henri... at gmail.com> wrote:

> Hi, S Ling, thank you for your answer, things are starting to make much
> more sense now.
> After trying the values I still have the NaN issue:
>
> Spin 1
>
>  Guess for atomic kind: Cu1
>
>  Electronic structure
>     Total number of core electrons
> 18.00
>     Total number of valence electrons
> 15.00
>     Total number of electrons
> 33.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00  2.00]
>     P   [  6.00  6.00]
>     D     15.00
>
>
>
>  *******************************************************************************
>                   Iteration          Convergence
> Energy [au]
>
>  *******************************************************************************
>                           1
> 0.00000                                  NaN
>
>  Energy components [Hartree]           Total Energy
> ::                       NaN
>                                         Band Energy
> ::                       NaN
>                                      Kinetic Energy
> ::                       NaN
>                                    Potential Energy
> ::                       NaN
>                                       Virial (-V/T)
> ::                       NaN
>                                         Core Energy
> ::                       NaN
>                                      Coulomb Energy
> ::                       NaN
>                        Total Pseudopotential Energy
> ::                       NaN
>                        Local Pseudopotential Energy
> ::                       NaN
>                     Nonlocal Pseudopotential Energy
> ::                       NaN
>                                         Confinement
> ::                       NaN
>
>  Orbital energies  State     L     Occupation   Energy[a.u.]
> Energy[eV]
>
>                        1     2         15.000
> NaN                 NaN
>
>
> ---------------------------------------------------------------------------------------
>   ----------------------------------- OT
> ---------------------------------------
>
>   Step     Update method      Time    Convergence         Total energy
> Change
>
> ------------------------------------------------------------------------------
>
>   Trace(PS):                                             NaN
>   Electronic density on regular grids:
> NaN                 NaN
>   Core density on regular grids:              449.9998255599
> -0.0001744401
>   Total charge density on r-space grids:                 NaN
>   Total charge density g-space grids:                    NaN
>
> I was thinking that CP2k was starting from d10 in &ALPHA instead of d5 and
> from d10 in &BETA too. In this case, since I'm still getting the NaN, is it
> possible that something like this:
>     &KIND  Cu1
>       ELEMENT Cu
>       BASIS_SET  DZVP-MOLOPT-SR-GTH
>       POTENTIAL  GTH-PBE-q11
>       &BS
>         &ALPHA
>           NEL -1   0
>           L    0   2
>           N    4   3
>         &END
>         &BETA
>           NEL -1  -2
>           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  -2
>           L    0   2
>           N    4   3
>         &END
>         &BETA
>           NEL -1   0
>           L    0   2
>           N    4   3
>         &END
>       &END
>     &END KIND
>
> Can give me the desired 5 electrons spin up and 4 spin down (and vice
> versa)?
>
> ----------
> *Henrique C. S. Junior*
> Químico Industrial - UFRRJ
> Mestrando em Química Inorgânica - UFRRJ
> Centro de Processamento de Dados - PMP
>
>
> ------------------------------
> Date: Wed, 5 Aug 2015 00:53:39 +0100
> Subject: Re: [CP2K:6868] NaN Results with &BS
> From: lingsa... at gmail.com
> To: cp... at googlegroups.com
>
> 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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