<div dir="ltr">Thanks for the response,<div><br></div><div>I have attached the relevant (I think) files for my geo_opt and energy jobs.</div><div><br></div><div>I did a test for the energy on a more simple system that resulted in equal energies between <i>geo_opt</i> and <i>energy</i>, but I'm not sure why that is not the case for the files I have provided.</div><div><br></div><div>Best,</div><div>Aaron</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 15, 2023 at 3:58 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
energies at the end of a converged geometry optimization should be the same as the<br>
energy from a restart from the converged geometry using a energy only run.<br>
If this is not the case, there must be an error in your setup or you have to send us<br>
the full input for further investigation.<br>
<br>
regards<br>
<br>
JH<br>
<br>
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From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Aaron Ledray <<a href="mailto:aaronledray@gmail.com" target="_blank">aaronledray@gmail.com</a>><br>
Sent: Friday, May 12, 2023 5:09 PM<br>
To: cp2k<br>
Subject: [CP2K:18807] energy from GEO_OPT job does not equal ENERGY job?<br>
<br>
Hello!<br>
<br>
I'm trying to run a DFT calculation for a porphyrin bound to a small molecule and compare energy to that of the unbound porphyrin state and the small molecule alone:<br>
<br>
One thing I am wondering is if it is necessary to perform an energy job after the geo_opt job, or if I can use the total force_eval energy from the final optimized structure of geo_opt as my energy evaluation?<br>
<br>
I am finding that the energy I am getting at the end of geo_opt jobs are consistently different by about ~0.05 a.u. from energy jobs of the same molecule (the small-molecule bound state), with the geo_opt being lower in energy. Is this expected, is there something I'm not considering?<br>
<br>
I've attached my input files. Energy.inp runs from the restart file made by geo_opt.inp.<br>
<br>
Thank you kindly,<br>
Aaron<br>
<br>
<br>
<br>
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