<p>Hi,<br />
<br />
Sorry for the late response. I’ve done some testing and implemented what I
could from the input file you suggested, and I got the calculation to run
however I’m now getting different issues. The problem is during the optimisation. The molecule doesn’t stay together properly, Hydrogens fly off in random
directions and other atoms can overbind into a sort of ball. I’ll make a list of all
the things I’ve tried below.<br />
<br />
What I’ve tried:</p>
<p style="text-indent: -18pt;">-<span style="font-style: normal; font-variant: normal; font-size-adjust: none; font-language-override: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";"> - </span>Periodic unit cell (currently in .inp)</p>
<p style="text-indent: -18pt;">-<span style="font-style: normal; font-variant: normal; font-size-adjust: none; font-language-override: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";"> - </span>Non-orthorhombic parameters (currently in .inp)</p>
<p style="text-indent: -18pt;">-<span style="font-style: normal; font-variant: normal; font-size-adjust: none; font-language-override: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";"> - </span>Non-periodic unit cell</p>
<p style="text-indent: -18pt;">-<span style="font-style: normal; font-variant: normal; font-size-adjust: none; font-language-override: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";"> - </span>Orthorhombic parameters (40 40 40, 90.0 90.0
90.0)</p>
<p style="text-indent: -18pt;">-<span style="font-style: normal; font-variant: normal; font-size-adjust: none; font-language-override: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";"> - </span>Reduced the size of the system to just 1 cation
(QM) and 1 anion (xTB)</p>
<p>All of these give me the same errors. My other thought was
that it could be an error in the basis set and ECP section or it’s in the wrong
place? But I’m not so sure. Looking into the error messages of ir_tBu2PONOP_meh_oniom_27-r-3.out it crashes on FORCE_EVAL 4 which is where xTB is used on the QM region.<br />
<br />
I’ve attached all relevant files again and any help would be much appreciated.
One thing to note is that I’ve found a different approach to use for this
project which seems to be working. I’m more looking into ONIOM now for interest,
so there’s no problem if it can’t get sorted.</p>
<p>Thanks,</p>
<p>Daniel</p><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 16, 2026 at 2:08:46 PM UTC+1 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>Shouldn't you pass to each FORCE_EVAL its own coordinates file?<div>See the test cp2k/<span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">tests/FE/regtest-1/Solv_alch_chng_simpl.inp</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">In your input it seems that each FORCE_EVAL gets the same coordinate file</span></div><div><font color="#000000" face="Menlo"><span style="font-size:11px">Kind regards</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size:11px">Marcella</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size:11px"><br></span></font></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px"><br></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 16, 2026 at 2:40:36 PM UTC+2 <a href data-email-masked rel="nofollow">dstor...@googlemail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Hi Marcella,</p>
<p>Thanks for your response. <br>
<br>
I tried including MULTIPLE_SUBSYS T in the MULTIPLE_FORCE_EVALS section and
unfortunately that gives me the same error as before. <br>
<br>
I have also tried varying the size of my QM region. This system has 4 cations
and 4 cations in it with an overall charge of 0. I’ve tried having my QM region
as;</p>
<p>-<span style="font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:7pt;line-height:normal;font-family:"Times New Roman"">
</span> - 1 cation
(Charge 1)</p>
<p>-<span style="font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:7pt;line-height:normal;font-family:"Times New Roman"">
</span> - 1 cation
+ 1 anion (Charge 0)</p>
<p>These unfortunately produce similar errors to above.</p>
<p>Kind regards,<br>Daniel</p><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, April 15, 2026 at 5:01:14 PM UTC+1 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi <div><br></div><div>I think you need to specify </div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html#CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS" title="CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS" style="font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;font-size:16px;box-sizing:border-box;color:rgb(155,89,182)" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html%23CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS&source=gmail&ust=1778083491625000&usg=AOvVaw3B59fJQyJOO-_DdSkh91Vp">MULTIPLE_SUBSYS</a><span style="color:rgb(155,89,182);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif;font-size:16px"> T</span></div><div><br></div><div>in <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">&MULTIPLE_FORCE_EVALS .. &END</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px"><br></span></div><div> Kind regards<br></div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 14, 2026 at 5:27:49 PM UTC+2 <a rel="nofollow">dstor...@googlemail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Hi everyone,</p>
<p>To provide some context, I am working with an iridium
organometallic salt, [Ir(PONOP)(H)Me][BAr<sup>F</sup><sub>4</sub>] and my goal
here is to do a QM/MM type calculation where my MM region is treated with xTB.</p>
<p>I have tried my best to piece together an ONIOM input file
from what I’ve seen on the internet but it’s not quite right. I keep getting a
CPASSERT error suggesting that there is an issue with how the fragments are numbered?
I’ve double-checked those and it looks correct to me.</p>
<p>My QM region (Fragment 1) are atoms 406-545</p>
<p>My xTB region (Fragment 2) are atoms 1-405<br>
<br>
Any help with this issue or information on how to correctly construct an ONIOM
input file would be much appreciated. I have attached my attempt and output files below.<br>
<br>
Thanks,</p>
<p>Daniel</p></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
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