[CP2K-user] [CP2K:18118] Poisson solver issue for spin-unrestricted calculation of heme

['Lukas Krieger' via cp2k]

Hi,
ah true, I'll send it to you in a couple of minutes. My first idea was also
to set multiplicity to 5 but then I recognized that 2 of the nitrogens
around the iron are negatively charged so that the charge compensates to 0
in the inner region (qtot=-2 comes from the carboxy-groups). As nitrogen
has 3 unpaired P-electrons due to Hund's rule I thought that I have to give
a start configuration at least for Fe^2+, N and N^-.

Sincerely

Lukas

Jürg Hutter <hutter at chem.uzh.ch> schrieb am Mi., 30. Nov. 2022, 13:43:

> Hi
>
> the coordinate file is missing.
>
> I would start with
>
> LSD
> Charge  -2
> Multiplicity 5
>
> without any specific BS input for the atoms.
>
> regards
> JH
>
> ________________________________________
> From: 'Lukas Krieger' via cp2k <cp2k at googlegroups.com>
> Sent: Wednesday, November 30, 2022 1:34 PM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:18116] Poisson solver issue for spin-unrestricted
> calculation of heme
>
> Hi Jürg,
> thank you a lot for your answer. Do you have an idea how to choose a
> better guess for Fe while keeping the quintet multiplicity? I really need
> the quintet as it is experimentally determined that unbound heme contains
> quintet-Fe^2+.
>
> Sincerely
>
> Lukas
>
> PS: You have said that my input is not complete. Which sections are
> missing there?
>
> Jürg Hutter <hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>> schrieb am
> Mi., 30. Nov. 2022, 13:27:
> Hi
>
> it seems (cannot verify without full input) that the problem is the
> initial guess
> of your quintet calculation. The initial energy is +5000 instead about
> -500.
>
> regards
> JH
>
> ________________________________________
> From: 'Lukas Krieger' via cp2k <cp2k at googlegroups.com<mailto:
> cp2k at googlegroups.com>>
> Sent: Tuesday, November 29, 2022 1:47 PM
> To: cp2k
> Subject: [CP2K:18111] Poisson solver issue for spin-unrestricted
> calculation of heme
>
> Hi all,
> my name is Lukas and I get severe problems while simulating a heme
> molecule without a ligand and with Fe^2+ in a quintet state. I always get
> the warning that the charge density does not vanish at the edges of the
> box. Increasing the box to 35 Angström has no effect what is surprising as
> the spin-restricted calculation for the singlet Fe^2+-heme runs even with a
> 20 A box! I'll also submit my inp and out files. I stopped the energy
> calculation after a couple of steps as the values are completly out of
> range. I'll also submit a spin-restricted calculation (Bound_state_3) to
> compare.
>
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