<div dir="ltr"><div>Hey,</div><div><br></div><div>By cell parameters, I meant the lattice parameters a , b, c and angles. Initializing RUN_TYPE as CELL_OPT, can I do geometry and cell optimization simultaneously ? <br></div><div><br></div><div>Amartya<br></div><br>On Tuesday, June 5, 2018 at 9:11:40 PM UTC+5:30, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">





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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Hi</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </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”).</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.</span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Matthias</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="p_Mgk70SBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> [mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="p_Mgk70SBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>]
<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</span></p>
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<p class="MsoNormal">Hi all,</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 ?</p>
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<p class="MsoNormal">Thank you !</p>
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