[CP2K:9928] Re: NEL Value fixing

[Krack Matthias (PSI)]

Dear Reshma

It is not fully clear to me what you want to achieve. You should provide an example (e.g. a simple test input) which shows your problem.

Best regards

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Reshma Jose
Sent: 29 January 2018 16:06
To: cp... at googlegroups.com
Subject: Re: [CP2K:9928] Re: NEL Value fixing

Dear Sir,
Thank you for your kind reply.
I am able to proceed four alpha and zero beta 3d electrons as an initial guess. But could not get 22 electron in case of broken symmetry approach ie mixed spin case.
Thanks,
Reshma

On Mon, Jan 29, 2018 at 2:26 PM, Matthias Krack <matthia... at psi.ch<mailto:matthia... at psi.ch>> wrote:
Hi Reshma

the &BS section is not quite intuitive. If you are looking for Cr(+2) with a 3d^4 configuration (i.e. with four alpha and zero beta 3d electrons as an initial guess), then you may try the following for the Cr kind:

  &BS
   &ALPHA
    N    4  3
    L    0  2
    NEL -2  3
   &END ALPHA
   &BETA
    N    4  3
    L    0  2
    NEL -2 -5
   &END BETA
  &END BS

Best regards

Matthias

On Monday, 29 January 2018 08:00:17 UTC+1, resh... at gmail.com<mailto:resh... at gmail.com> wrote:
Dear cp2k users,

I am using Cr(II) based system for my calculations. I am facing problem in fixing the NEL value for Cr(II).

   &ALPHA
          NEL      -2   -1
          L         0   2
          N         4   3
        &END ALPHA
        &BETA
          NEL      -2   -1
          L         0   2
          N         4   3
      &END BETA

I am getting correct electron count of 22 electron for Cr(II) only when above mentioned NEL combination (alpha -1 and beta -1) are used.
But with the same alpha beta values (-1,-1) I can not proceed for broken symmetry approach.
Can anyone help me to fix the NEL value with which I can do broken symmetry calculations..

Thanks,
Reshma
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