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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Carlo<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">Great.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">In general, I suggest to try BFGS first with run_type CELL_OPT and GEO_OPT, if the system is not too large (<1000 atoms) and for larger systems, I suggest LBFGS.
CG is a last resort, especially for very large systems (million atoms).<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">Best regards<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>carlo antonio pignedoli<br>
<b>Sent:</b> 13 June 2017 18:08<br>
<b>To:</b> cp...@googlegroups.com<br>
<b>Subject:</b> Re: [CP2K:9093] Re: Problem CELL_OPT<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi Matthias<o:p></o:p></p>
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<p class="MsoNormal">indeed with BFGS it realized he was already at the minimum<o:p></o:p></p>
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<p class="MsoNormal">and stopped properly.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Probably it was just a bad case for CG<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks a lot..<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Carlo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On 13 June 2017 at 15:39, Matthias Krack <<a href="mailto:matthia...@psi.ch" target="_blank">matthia...@psi.ch</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Hi Carlo<br>
<br>
did you try BFGS as optimizer with TYPE DIRECT_CELL_OPT instead of CG, since your system is not too large?<br>
<br>
Best regards<br>
<br>
Matthias<o:p></o:p></p>
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<p class="MsoNormal"><br>
<br>
On Tuesday, 13 June 2017 09:36:02 UTC+2, c.pignedoli wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear all I have a problem with CELL_OPT<o:p></o:p></p>
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<p class="MsoNormal">I am using cp2k 5.0 svn 17619.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">If I do <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">TYPE DIRECT_CELL_OPT<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">i have in the output that Max grad is always 0.001<o:p></o:p></p>
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<p class="MsoNormal">but the atoms are not moving and the job runs forever.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">If I do <o:p></o:p></p>
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<p class="MsoNormal">TYPE GEO_OPT<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">in the several .out files of the geometry optimization steps<o:p></o:p></p>
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<p class="MsoNormal">I see that Max gradient converges to my requested threshold 0.0001<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">but in cp2k.out I have Max Gradinet 0.001 and the job never stops.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Also, I would like to avoid having a .restart and a .out and a .wfn saved for each step of the CELL_OPT<o:p></o:p></p>
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<p class="MsoNormal">but what I specified in the cp2k.inp seems not effective.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Can you help me?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Kind regards<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Carlo<o:p></o:p></p>
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