[CP2K-user] [CP2K:18117] Poisson solver issue for spin-unrestricted calculation of heme

[Jürg Hutter]

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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