[CP2K-user] [CP2K:10917] Re: Initial guess of the density matrix

jiaj... at gmail.com jiaj... at gmail.com
Thu Mar 21 07:07:16 UTC 2019
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Hi Matthias

[image: TIM截图20190320230817.png]     



I am having some trouble when using the BS section: non-compatible end of 
section BETA , File: 'Ni_surface.inp', Line: 128, Column: 1, Chunk: <BEAT> 
. I don't know how to solve it.

In example of UO2 (
https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/), there are 
two U of spin up and two U of spin down in UO2 cell, but we only use KIND 
Ua and KIND Ub to distinguish spin-up and spin-down U atoms. My question is 
how to let CP2K know which two U belong to KIND Ua， which two U belong to 
KIND Ub?

Thinks!




在 2018年11月8日星期四 UTC+8下午11:37:18，Matthias Krack写道：
>
> Dear Katarina
>
>  
>
> you have indeed to approach each spin channel in the BS section from a 
> “closed shell” point of view. The slides 22 and 23 
> <https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/Implicit_Solvent_Methods_and_DFT_U.pdf#page=22> 
> from the last CP2K tutorial in Paderborn 
> <https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial> show an 
> example for a BS section for UO2. The BS section is not perfectly intuitive.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *katarína stanciaková
> *Sent:* Donnerstag, 8. November 2018 14:36
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* Re: [CP2K:10917] Re: Initial guess of the density matrix
>
>  
>
> 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 <cp... at googlegroups.com> *On Behalf Of *katarína 
> stanciaková
> *Sent:* Donnerstag, 8. November 2018 11:13
> *To:* cp2k <cp... at googlegroups.com>
> *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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