[CP2K-user] [CP2K:18122] Poisson solver issue for spin-unrestricted calculation of heme

['Lukas Krieger' via cp2k]

Hi Jürg, 
right now I gonna submit my coordinate file in .xyz-format.

Lukas Krieger schrieb am Mittwoch, 30. November 2022 um 13:48:51 UTC+1:

> 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 <hut... 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 <cp... at googlegroups.com>
>> Sent: Wednesday, November 30, 2022 1:34 PM
>> To: cp... 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 <hut... at chem.uzh.ch<mailto:hut... 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 <cp... at googlegroups.com<mailto:
>> cp... 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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