<div dir="ltr">Dear Patrick Gono,<div><br></div><div>Thanks for your kind help and very useful suggestions. I tried with your script and the problem seems solved. I am just a beginner of CP2K and found that the SCF does not converge for 100 steps. I am still trying to tune some parameters on it. Thanks.</div><div><br></div><div>Regards,</div><div>Jiapeng<br><br>On Tuesday, October 1, 2019 at 5:37:37 PM UTC+8, Patrick Gono wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Dear Jiapeng,</div><div><br></div><div>I managed to avoid this error by decreasing the value of EPS_PGF_ORB to 1E-10 from the default value of SQRT(EPS_DEFAULT) = 1E-5:</div><div> &QS<br> METHOD GPW ! to optimize the geometry the GPW method will be used<br> EPS_PGF_ORB 1E-10<br> &END QS</div><div><br></div><div>However, while the calculation runs, the SCF loop does not converge. I suggest you use an orbital transformation method (section &OT). Unless you need to deal with extra orbitals, smearing, or other methods that clash with the use of OT, you should treat is as the preferred option. Likewise, using an inner and an outer SCF loop will make the calculation more robust and converge faster:</div><div><br></div><div> &SCF<br> MAX_SCF 100<br> EPS_SCF 1.0E-6<br> SCF_GUESS ATOMIC<br><br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_KINETIC<br> &END OT<br><br> &OUTER_SCF<br> EPS_SCF 1.0E-6<br> MAX_SCF 10<br> &END OUTER_SCF<br><br> &END SCF</div><div><br></div><div> I attach the modified input to this email for the sake of convenience.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Sep 30, 2019 at 6:38 PM Jiapeng Liu <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RTn8EPeMCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">su...@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"><div dir="ltr">Dear CP2K users,<div><br></div><div>I am just learning CP2K from the official website and trying to relax a Li bcc structure where 16 atoms are included. I modified from the example shown here <a href="https://www.cp2k.org/exercises:2019_conexs_newcastle:ex3#part_1optimizing_geometry" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2019_conexs_newcastle%3Aex3%23part_1optimizing_geometry\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYt-dF0ozUSJ3gYQSH2MCCwFNY6w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2019_conexs_newcastle%3Aex3%23part_1optimizing_geometry\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYt-dF0ozUSJ3gYQSH2MCCwFNY6w';return true;">https://www.cp2k.org/<wbr>exercises:2019_conexs_<wbr>newcastle:ex3#part_<wbr>1optimizing_geometry</a> for MgO. But I met some problems running my input file. The output says that "Cholesky decompose failed: the matrix is not positive definite or ill-conditioned". I am quite confused where is the error from. Can you guys help me on this. Thanks for your kind help.</div><div><br></div><div>I also attach my input file here, thank you very much.</div><p style="text-align:center;clear:both"><img src="https://groups.google.com/group/cp2k/attach/a8cf710fc3945/WeChat%20Screenshot_20191001003731.png?part=0.0.1&view=1&authuser=0" alt="WeChat Screenshot_20191001003731.png" style="margin-left:1em;margin-right:1em" width="320" height="172"></p><div><br></div></div>
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