Dear all,<div><br></div><div>Thanks for the advices.</div><div><br></div><div>As Matthias suggested removing:</div><div># COMVEL_TOL 0<br> # ANGVEL_TOL 0 <br></div><div><br></div><div>did the trick and no there is no Cons Qty shift anymore.<br></div><div><br>I will try what Juerg suggested considering cutoff and xc_grid as well.</div><div><br></div><div>Thanks once again!<br><br>Kind regards,</div><div>Branislav<br><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 16, 2022 at 10:50:30 AM UTC+2 jgh 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
<br>
<br>some additional changes to consider:
<br>
<br>Cutoff: GAPW can be used with smaller cutoff, but you still should increase REL_CUTOFF
<br>
<br>XC_GRID: Again GAPW is easier to handle and you don't need the smoothing
<br>
<br>Both of these changes should make the calculation more stable.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Бранислав Миловановић <<a href data-email-masked rel="nofollow">dr.bra...@gmail.com</a>>
<br>Sent: Wednesday, June 15, 2022 8:19 PM
<br>To: cp2k
<br>Subject: [CP2K:17176] DFT(M062X)-MD energy conservation problem
<br>
<br>Dear cp2k users/developers,
<br>
<br>I want to perform NVT dynamics of the compound from the picture in the attachment.
<br>
<br>However, when I try to run M062X DFT-MD calculation under present setup (input files in the attachment) I get a constant shift of the Cons Qty during my run for NVT runs (graph from my last attempt is in the attachment - last 2ps).
<br>
<br>I've tested the DFT (M062X) part of the input file with the different geometry optimization protocols to match Gaussian09 results. I found excelent aggrement between the geometries so I think that M062X setup should not be a problem.
<br>Could CSVR thermostat be a problem? Or something else in the MD section?
<br>
<br>Also, I used this kind of input file earlier and encountered no problems.
<br>Now I'm using cp2k 9.1 version.
<br>
<br>Can anybody help me with this?
<br>
<br>Best,
<br>Branislav
<br>
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