<div dir="ltr"><div>Dear Marcella,</div><div><br></div><div>Thank you for the reply. I have tried with information as you have suggested. The optimized geometry of acetonitrile is not as expected. Additionally, I could see warning in the output file ( "*** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the ***<br> *** edges of the unit cell: wrong results in WAVELET solver ***"). <br></div><div>The input and geometry files are attached herewith.</div><div><br></div><div>Thank you!</div><div class="gmail-gs"><div class="gmail-gE gmail-iv gmail-gt"><table class="gmail-cf gmail-gJ" cellpadding="0"><tbody><tr class="gmail-acZ"><td class="gmail-gF gmail-gK"><table class="gmail-cf gmail-ix" cellpadding="0"><tbody><tr><td class="gmail-c2"></td></tr></tbody></table></td><td class="gmail-gH gmail-bAk"></td></tr></tbody></table></div></div><table class="gmail-cf gmail-gJ" cellpadding="0"><tbody><tr class="gmail-acZ"><td class="gmail-gH"></td><td class="gmail-gH gmail-acX gmail-bAm" rowspan="2"></td></tr></tbody></table><table class="gmail-cf gmail-gJ" cellpadding="0"><tbody><tr class="gmail-acZ"><td class="gmail-gH"></td><td class="gmail-gH gmail-acX gmail-bAm" rowspan="2"><br></td></tr></tbody></table><table class="gmail-cf gmail-gJ" cellpadding="0"><tbody><tr class="gmail-acZ gmail-xD"><td colspan="3"><table class="gmail-cf gmail-adz" cellpadding="0"><tbody><tr><td class="gmail-ady"></td></tr></tbody></table></td></tr></tbody></table></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 4 Apr 2023 at 12:52, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Anupriya Nyayban,<div><br></div><div>The simulation box is far too small </div><div>Moreover, simulating a single molecule, you may want to use </div><div>PERIODIC NONE</div><div>both in </div><div><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" style="font-family:monospace;text-transform:uppercase" target="_blank">DFT</a><span style="color:rgb(0,0,0);font-family:monospace;font-size:medium;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html" style="font-family:monospace;text-transform:uppercase" target="_blank">POISSON</a></div><div>as well as in </div><div><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html" style="font-family:monospace;text-transform:uppercase" target="_blank">SUBSYS</a><span style="color:rgb(0,0,0);font-family:monospace;font-size:medium;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html" style="font-family:monospace;text-transform:uppercase" target="_blank">CELL</a></div><div>Anyway the simulation box should be much larger.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 4, 2023 at 8:47:34 AM UTC+2 Anupriya Nyayban wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear CP2K users,</div><div><br></div><div>I am a new user of CP2K. I have optimized an explicit molecule of acetonitrile and suspect the final optimized structure. <br></div><div>I am unable to find where the mistake is!</div><div>The input file and the file with all the steps of the geometry optimization is attached herewith.</div><div><br></div><div>Thank you!<br></div><div><br></div><div><br><span>-- </span><br><div dir="ltr"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Project Associate</div><div>Pradeep Research Group,</div><div>DST Unit of Nanoscience & Thematic Unit of Excellence,<br></div><div>Department of Chemistry,<br></div><div>IIT Madras<br></div></div></div></div></div>
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</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Project Associate</div><div>Pradeep Research Group,</div><div>DST Unit of Nanoscience & Thematic Unit of Excellence,<br></div><div>Department of Chemistry,<br></div><div>IIT Madras<br></div></div></div>
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