[CP2K-user] [CP2K:7414] Re: Initial guess of the density matrix

[katarína stančiaková]

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 <javascript:>> 
> 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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