<div>Hi Jürg, <br></div><div>right now I gonna submit my coordinate file in .xyz-format.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Lukas Krieger schrieb am Mittwoch, 30. November 2022 um 13:48:51 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto">Hi,<div dir="auto">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^-. </div><div dir="auto"><br></div><div dir="auto">Sincerely </div><div dir="auto"><br></div><div dir="auto">Lukas </div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>> schrieb am Mi., 30. Nov. 2022, 13:43:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
the coordinate file is missing.<br>
<br>
I would start with<br>
<br>
LSD<br>
Charge -2<br>
Multiplicity 5<br>
<br>
without any specific BS input for the atoms.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: 'Lukas Krieger' via cp2k <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>><br>
Sent: Wednesday, November 30, 2022 1:34 PM<br>
To: <a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a><br>
Subject: Re: [CP2K:18116] Poisson solver issue for spin-unrestricted calculation of heme<br>
<br>
Hi Jürg,<br>
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+.<br>
<br>
Sincerely<br>
<br>
Lukas<br>
<br>
PS: You have said that my input is not complete. Which sections are missing there?<br>
<br>
Jürg Hutter <<a href rel="noreferrer nofollow" data-email-masked>hut...@chem.uzh.ch</a><mailto:<a href rel="noreferrer nofollow" data-email-masked>hut...@chem.uzh.ch</a>>> schrieb am Mi., 30. Nov. 2022, 13:27:<br>
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 rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a><mailto:<a href rel="noreferrer nofollow" data-email-masked>cp...@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>
--<br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a><mailto:<a href rel="noreferrer nofollow" data-email-masked>cp2k%2Bunsu...@googlegroups.com</a>><mailto:<a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a><mailto:<a href rel="noreferrer nofollow" data-email-masked>cp2k%2Bunsu...@googlegroups.com</a>>>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/308e2e71-a67e-4692-bd93-2cef04ecd662n%40googlegroups.com" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/308e2e71-a67e-4692-bd93-2cef04ecd662n%2540googlegroups.com&source=gmail&ust=1669902496810000&usg=AOvVaw3-6vwfG1-5PhQVFOjUB9vp">https://groups.google.com/d/msgid/cp2k/308e2e71-a67e-4692-bd93-2cef04ecd662n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/308e2e71-a67e-4692-bd93-2cef04ecd662n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/308e2e71-a67e-4692-bd93-2cef04ecd662n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1669902496810000&usg=AOvVaw2qx4J5EWblVP412GvSKEYn">https://groups.google.com/d/msgid/cp2k/308e2e71-a67e-4692-bd93-2cef04ecd662n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.<br>
<br>
--<br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/YxAw86EsOpw/unsubscribe" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/topic/cp2k/YxAw86EsOpw/unsubscribe&source=gmail&ust=1669902496810000&usg=AOvVaw3u8TxpvrYobKn6W1rzI9Sc">https://groups.google.com/d/topic/cp2k/YxAw86EsOpw/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a><mailto:<a href rel="noreferrer nofollow" data-email-masked>cp2k%2Bunsu...@googlegroups.com</a>>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759B015F15D70EEE61D74669F159%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759B015F15D70EEE61D74669F159%2540ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM&source=gmail&ust=1669902496810000&usg=AOvVaw1qED0T7R5S386CRqRPtory">https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759B015F15D70EEE61D74669F159%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>.<br>
<br>
--<br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a><mailto:<a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a>>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAGwKOOZjyTZHNchSXENSO3L-%3DFCNScH2odTNoT13qgbxY0POEQ%40mail.gmail.com" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/CAGwKOOZjyTZHNchSXENSO3L-%253DFCNScH2odTNoT13qgbxY0POEQ%2540mail.gmail.com&source=gmail&ust=1669902496810000&usg=AOvVaw1QSOHq6u1vVzI8GVgDzp9U">https://groups.google.com/d/msgid/cp2k/CAGwKOOZjyTZHNchSXENSO3L-%3DFCNScH2odTNoT13qgbxY0POEQ%40mail.gmail.com</a><<a href="https://groups.google.com/d/msgid/cp2k/CAGwKOOZjyTZHNchSXENSO3L-%3DFCNScH2odTNoT13qgbxY0POEQ%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/CAGwKOOZjyTZHNchSXENSO3L-%253DFCNScH2odTNoT13qgbxY0POEQ%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1669902496810000&usg=AOvVaw1rdQ2Rdr1l1QTkdOiFg_WZ">https://groups.google.com/d/msgid/cp2k/CAGwKOOZjyTZHNchSXENSO3L-%3DFCNScH2odTNoT13qgbxY0POEQ%40mail.gmail.com?utm_medium=email&utm_source=footer</a>>.<br>
<br>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/YxAw86EsOpw/unsubscribe" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/topic/cp2k/YxAw86EsOpw/unsubscribe&source=gmail&ust=1669902496810000&usg=AOvVaw3u8TxpvrYobKn6W1rzI9Sc">https://groups.google.com/d/topic/cp2k/YxAw86EsOpw/unsubscribe</a>.<br></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
To unsubscribe from this group and all its topics, send an email to <a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759DE797A4FA4283C7949A89F159%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759DE797A4FA4283C7949A89F159%2540ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM&source=gmail&ust=1669902496810000&usg=AOvVaw1PmsNefA7530KasaAzj-XG">https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759DE797A4FA4283C7949A89F159%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>.<br>
</blockquote></div>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/006014f4-71fa-424a-9460-dd45b574bc23n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/006014f4-71fa-424a-9460-dd45b574bc23n%40googlegroups.com</a>.<br />