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

[Krack Matthias (PSI)]

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<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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