[CP2K-user] [CP2K:10913] Re: Initial guess of the density matrix

[katarína stančiaková]

Dear Matthias,
thank you for the suggestion. Could you, please, explain why NEL in alpha 
channel is 1? 
Is it becasue neutral Cu has 4s1, so we add one electron and then divide by 
2? What if the result would be even number?

Thanks!
Dňa štvrtok, 8. novembra 2018 11:49:26 UTC+1 Matthias Krack napísal(-a):
>
> Dear Katarina
>
>  
>
> You may try for Cu1 alpha
>
>  
>
> NEL 1   0
>
> L   0   2
>
> N   4   3
>
>  
>
> instead of
>
>  
>
> NEL 0   0
>
> L   0   2
>
> N   4   3
>
>  
>
> Hope that works.
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *katarína stanciaková
> *Sent:* Donnerstag, 8. November 2018 11:13
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* Re: [CP2K:10913] Re: Initial guess of the density matrix
>
>  
>
> Dear all,
> I am trying to set up calculation for my Cu+ system, however, even after 
> reading this thread I cannot understand how the electrons are assigned to 
> channels in CP2K. I wanna test two possible spin states (just for testing 
> purposes) of Cu+:
>
> Cu+ with electron configuration 3d9 4s1 (Cu1) and 3d10 4s0 (Cu2). I tried 
> to build my input sections:
>
> &KIND  Cu1
>       ELEMENT Cu
>       BASIS_SET  DZVP-MOLOPT-GTH
>       POTENTIAL  GTH-BLYP-q11
>       &BS
>         &ALPHA
>            &ALPHA
>           NEL 0   0
>           L    0   2
>           N    4   3
>         &END
>         &BETA
>           NEL -1  -2
>           L    0   2
>           N    4   3
>       &END
>     &END
>
> and 
>
> &KIND  Cu2
>       ELEMENT Cu
>       BASIS_SET  DZVP-MOLOPT-GTH
>       POTENTIAL  GTH-BLYP-q11
>       &BS
>         &ALPHA
>            &ALPHA
>           NEL -1   0
>           L    0   2
>           N    4   3
>         &END
>         &BETA
>           NEL -1  0
>           L    0   2
>           N    4   3
>       &END
>     &END
>
> Is this correct?
>
>  
>
> Also,regarding previous example on Cl1 - what is the meaning of 
> half-electrons in alpha/beta channel? 
>
>  
>
> Thank you very much for the help
> Katarina
>
>
> Dňa streda, 10. februára 2016 11:53:26 UTC+1 S Ling napísal(-a):
>
> You cannot have half an electron on a p orbital?
>
>  
>
> In your case of Cl1, you have one extra electron in the alpha spin 
> channel, and by doing that, you break the symmetry of alpha and beta spin 
> channels, i.e. you MAY end up with different occupations in the alpha and 
> beta spin channels after the calculation. Of course, this also depends on 
> your specific system, that a symmetry-broken solution is energetically more 
> stable.
>
>  
>
> SL
>
>  
>
>  
>
> On 9 February 2016 at 07:49, tao liu <liu... at gmail.com> wrote:
>
> Dear All,
>
> I can understand the &BS setting for Cu1, but still confused on Cl and Cl1.
>
>     &KIND  Cl
>       BASIS_SET  DZVP-MOLOPT-GTH
>       POTENTIAL  GTH-BLYP-q7
>       &BS
>         &ALPHA
>           NEL 2
>           L   1
>           N   3
>         &END
>         &BETA
>           NEL 2
>           L   1
>           N   3
>         &END
>       &END
>     &END
>     &KIND  Cl1
>       ELEMENT Cl
>       BASIS_SET  DZVP-MOLOPT-GTH
>       POTENTIAL  GTH-BLYP-q7
>       &BS
>         &ALPHA
>           NEL 2
>           L   1
>           N   3
>         &END
>         &BETA
>           NEL 0
>           L   1
>           N   3
>         &END
>       &END
>     &END
>
> As suggested by Marcella, 
> for 'Cl' in the input file, Alpha is (5+2)/2=3.5, and same for Beta, in 
> the end 'Cl' should have 3s-2 3p-7
> for 'Cl1' in the input file, Alpha is (5+2)/2=3.5, and (5+0)/2 =2.5 for 
> Beta, in the end 'Cl1' should have 3s-2 3p-6
>  
> Could anyone tell me if I understand correctly or not ?
>
> Thanks,
> Tao
>
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