<div dir="ltr">Hi,<div><br></div><div>It can often be helpful to center your system at least initially in the box when running gas phase calculations,</div><div><br></div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">  </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">TOPOLOGY<br>   COORD_FILE_FORMAT XYZ<br>   COORD_FILE_NAME foo</span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">.</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">xyz<br>   CONN_FILE_FORMAT off<br></span></span><b><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">   </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify">CENTER_COORDINATES<br>   </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 136);"><span style="color: #008;" class="styled-by-prettify">END</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> CENTER_COORDINATES</span></span></b><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"><br>  </span></span><span style="color: rgb(102, 102, 0);"><span style="color: #660;" class="styled-by-prettify">&</span></span><span style="color: rgb(0, 0, 136);"><span style="color: #008;" class="styled-by-prettify">END</span></span><span style="color: rgb(0, 0, 0);"><span style="color: #000;" class="styled-by-prettify"> TOPOLOGY</span></span><span style="color: #000;" class="styled-by-prettify"><br></span></div></code></div><div><br></div><div>Try both the MT and WAVELET solvers to see if perhaps one is more stable or can use a smaller box.</div><br>-T<br><br><br>On Tuesday, November 5, 2019 at 11:20:00 PM UTC-5, Yang Liu wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Travis,<div><br></div><div>    Thanks for your suggestion! I will try a larger box, see if it fixes the problem.</div><div><br></div><div>    Best regards,</div><div>    Yang<br><br>On Wednesday, November 6, 2019 at 2:00:35 AM UTC+9, Travis wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>For gas phase simulations, the box size has to be large enough that the electron density is essentially zero at the box edges.</div><div><br></div><div>Refer to the message here, <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/POISSON/MT.html" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FPOISSON%2FMT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHEENOLeq-L0loEpGf2zFMFGo283Q';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FPOISSON%2FMT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHEENOLeq-L0loEpGf2zFMFGo283Q';return true;">https://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/FORCE_EVAL/MM/<wbr>POISSON/MT.html</a><br></div><div><br></div><div>-T</div><div><br></div><br>On Tuesday, November 5, 2019 at 8:43:11 AM UTC-4, Yang Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K users,<div><br></div><div>    I'm trying to run NVT using cp2k, but this error occurred. Could you please help me solve this problem? Thank you so much!</div><div><br></div><div>    attached with my input and xyz file.</div></div></blockquote></div></blockquote></div></div></blockquote></div></div>