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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Tuan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Try to specify a CUTOFF value in the &NON_LOCAL section, e.g.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">&NON_LOCAL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"> CUTOFF 300<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"> …<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of
</span><span lang="EN-GB" style="font-size:12.0pt;font-family:"PingFang TC",sans-serif;color:black">团</span><span lang="EN-GB" style="font-size:12.0pt;font-family:"MS Gothic";color:black">山通</span><span lang="EN-GB" style="font-size:12.0pt;font-family:"PingFang TC",sans-serif;color:black">讯</span><span style="font-size:12.0pt;color:black">
<tuanshantongxun@gmail.com><br>
<b>Date: </b>Thursday, 7 September 2023 at 14:43<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:19226] Why my single point energy calculation “CPASSERT failed”?<o:p></o:p></span></p>
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<p style="margin-left:36.0pt"><span lang="EN-US">Hello everyone,</span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US">I have met a “CPASSERT failed” problem when calculating the single point energy (B97M-rV / TZV2P-MOLOPT-GTH) of a crystal structure with CP2K2023.1. I just used the primitive cell (5.3*12.3*
26.9) instead of supercell. </span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US">By the way, this is not a real crystal structure derived from experimental results, but constructed with software by myself. Before single point energy calculations, I have relaxed the structure
with CELL OPT (PBEsol/TZV2P-MOLOPT-GTH) and it looks well. I think there is no problem with the method as well as the software because I have successfully calculated several similar structures with the same method on the same server.</span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US">Inp, out and err files are attached.</span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US">Does anyone know what's the problem here?</span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US"> </span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US">Thanks a lot.</span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US"> </span><o:p></o:p></p>
<p style="margin-left:36.0pt;text-indent:21.0pt"><span lang="EN-US">Tuan</span><o:p></o:p></p>
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