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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">You have to select CELL_OPT instead of GEO_OPT as RUN_TYPE, if you want to perform a cell optimization (though I do not understand what you mean with “cell
 parameters of a molecule”).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Further hint: 1.0E-7 is too large as EPS_DEFAULT. I suggest 1.0E-12.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com]
<b>On Behalf Of </b>Amartya Prusty<br>
<b>Sent:</b> 05 June 2018 13:22<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> [CP2K:10373] doubt regarding cell and geometry optimization<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi all,<o:p></o:p></p>
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<p class="MsoNormal">I am new to cp2k and have been trying to simultaneously optimize geometry as well as cell parameters of the molecule. I found the output geometry coordinates but not the optimized cell parameters. Can anyone tell me where I can find it
 or is something wrong with my code ?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thank you !<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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