Checked the unit, not the problem. <div><br></div><div>T^T<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 6:08:25 PM UTC+8 Jessie wang 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;">Thank you Anna, your advice is very valuable. I'm going to check the units right now !<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 6:00:45 PM UTC+8 <a href data-email-masked rel="nofollow">hehn...@gmail.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"><div dir="ltr">Dear Jessie,<div><br></div><div>maybe the coordinates that you give as input are not in the correct units (angstrom / bohr). You also don't specify the units in the cell section. </div><div>I would check this first to make sure that the cell vectors and the coordinates have the correct units.</div><div><br></div><div>Best regards</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Do., 7. Juli 2022 um 11:22 Uhr schrieb Jessie wang <<a rel="nofollow">wangch...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear all,<div><br></div><div>I am new to cp2k and am performing a test geometry optimization.</div><div> <br>The initial geometry is actually the result of Gaussian's geometry optimization. So the initial input of the structure should be reasonable enough for cp2k to run and converge in a short time. </div><div><br></div><div>But it displays "WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom smaller than the threshold *** *** of 0.500 angstrom " a lot. And the program seems to be stuck in a weird corner and not updating anything in the output, but it keeps running on the server. I here attached the inp and out file here.<img alt="WechatIMG224.jpeg" width="534px" height="465px" src="https://groups.google.com/group/cp2k/attach/496bf111f877d/WechatIMG224.jpeg?part=0.1&view=1"></div><div><br></div><div>I'm appreciate it if you can help me with this or provide any information refers to the problem.</div><div><br></div><div>Thank you !!</div>
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