<div dir="auto">Hi Jürg, <div dir="auto">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+.</div><div dir="auto"><br></div><div dir="auto">Sincerely </div><div dir="auto"><br></div><div dir="auto">Lukas</div><div dir="auto"><br></div><div dir="auto">PS: You have said that my input is not complete. Which sections are missing there?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> schrieb am Mi., 30. Nov. 2022, 13:27:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
it seems (cannot verify without full input) that the problem is the initial guess<br>
of your quintet calculation. The initial energy is +5000 instead about -500.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: 'Lukas Krieger' via cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>><br>
Sent: Tuesday, November 29, 2022 1:47 PM<br>
To: cp2k<br>
Subject: [CP2K:18111] Poisson solver issue for spin-unrestricted calculation of heme<br>
<br>
Hi all,<br>
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.<br>
<br>
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