<br>You have specified the CELL parameters<div><p> &CELL</p>
<p> ABC 8.1300 5.1320 3.1302</p>
<p> ALPHA_BETA_GAMMA 90 90 90</p>
<p> &END CELL</p>
<br></div><div>What you have not done is to set also for the CELL </div><div>PERIODIC NONE, since the default is XYZ</div><div><ul><li><a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#list_PERIODIC">PERIODIC</a></li></ul></div><div>This is a problem</div><div><br></div><div>The CELL parameters are always needed also in the case of PERIODIC NONE</div><div>in particular, enough vacuum space around the molecular system is required such that the selected Poisson solver for non periodic conditions works correctly</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 12:06:40 PM UTC+2 wangch...@gmail.com 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 very much for the advice.<br><br>I am using POISSON since it is an isolated cluster and a non-periodic system.<br>I did not specify any cell parameters in the input file since it is a cluster. I don't think there is any reason to specify a cell, and I believe the cp2k manual indicates that the program defaults to considering the project an isolated system if there are no cell parameters. Does this make sense to you? <br>It is true that cp2k terminates the program by itself if there are no cell parameters for MD, but for Geo, cp2k just keeps running without any error message.<br><div><div><br></div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 5:55:36 PM UTC+8 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>The simulation CELL is most probably far too small for the system.</div><div>Using </div><div> &POISSON<br> PERIODIC NONE<br> POISSON_SOLVER MT<br> &MT<br> ALPHA 7.0<br> REL_CUTOFF 1.2<br> &END MT<br> &END POISSON </div><div>a CELL that is approximately twice the size of the system in all direction is recommended. <br><br></div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 11:22:07 AM UTC+2 <a rel="nofollow">wangch...@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">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/494a3391dcb58/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></blockquote></div></blockquote></div></blockquote></div>
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