<div dir="ltr">Dear Juerg,<div><br></div><div>Thank you for the prompt answer.</div><div><br></div><div>The system does converge with the modification of including a 2x2x2 supercell. Below, for other users, is the modification made to the SE/regtest-3-4/Al2O3.inp.</div><div><br></div><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><div><p class="p1"><span class="s1">&CELL</span></p></div><div><p class="p1"><span class="s1"> ABC [angstrom] 4.75900 4.75900 12.99100</span></p></div><div><p class="p1"><span class="s1"> ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000</span></p></div><div><p class="p1"><span class="s1"> MULTIPLE_UNIT_CELL 2 2 2</span></p></div><div><p class="p1">&END</p></div></blockquote><div>
<p class="p1"><br></p><p class="p1">Cheers,</p><p class="p1"><br></p><p class="p1">Jack</p></div><div><br>On Wednesday, October 21, 2015 at 8:59:59 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>the periodic NDDO code has not been used often. It is not very well tested
<br>and we lack experience on how to use it efficiently.
<br>Nevertheless, I managed to converge the Al2O3 system using a 2x2x2 cell
<br>and CG minimizer with line search. It took a few hundred steps.
<br>The problem is that the different cutoffs for Coulomb and Exchange have
<br>to make sense numerically and physically.
<br>
<br>regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="z_pa_AWCCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<br>
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<br>From: Jack Evans
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="z_pa_AWCCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 10/19/2015 02:50PM
<br>Subject: [CP2K:7068] PM6 convergence with periodic boundary conditions
<br>
<br>Dear team,
<br>I have been investigating the application of PM6 within the CP2K program for the study of periodic structures.
<br>Currently, I understand that periodic NDDO calculations are not a standard application and thus require care and to begin I have been testing the convergence of structures defined in the regtest section.
<br>In particular, I have noticed the simulation of Al2O3 (SE/regtest-3-4/Al2O3.inp) does not converge despite increasing the number of SCF cycles to 2000 and using a variety of optimiser settings.
<br>I have been testing this with cp2k/2.4.0 and cp2k/2.6.2 complied with intel compilers.
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>Thank you for your help in advance.
<br>Cheers,
<br>Jack
<br>
<br>
<br>
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