[CP2K:6869] NaN Results with &BS
S Ling
lingsa... at gmail.com
Wed Aug 5 02:09:38 UTC 2015
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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