<div dir="ltr"><div><div><div><div><br></div>Hello,<br><br></div> Just one entry in the input; I have not used PBE a lot with CP2K, but at least with BLYP I would go stricter than 1e-10 in &QS / EPS_DEFAULT 1.0E-10; and I usually also convergence the electronic structure up to EPS_SCF 1e-8. But this might be different with PBE, in general being smoother than BLYP.<br><br></div> Greetings from Sunny Zurich,<br><br></div> apsi<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-04-24 13:16 GMT+02:00 simin pahlavi <span dir="ltr"><<a href="mailto:simin....@gmail.com" target="_blank">simin....@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello Matteu,<br>I would like to thank you very much for your Helpful comments again.<div>Have a nice day</div><span class="HOEnZb"><font color="#888888"><div>Simin</div></font></span><div><div class="h5"><div><br>On Tuesday, April 24, 2018 at 12:42:37 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Personal opinion is that converging total energy is not very important in this case - it is normally just a rigid shift based on inaccuracy of the core part of the wavefunctions. I am still (again personally) not really a big fan of the smoothing, I'd rather have a slightly bigger cutoff but a not messed with functional.<div><br></div><div>I would look at forces on atoms and see how they converge and see how errors in forces propagate to energy conservation.</div><div><br></div><div>Matt<br><br>On Tuesday, April 24, 2018 at 10:24:34 AM UTC+1, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello Matteu <div>Thank you very much fir your helpful comment.</div><div>As I am supposed to use this DFT calculations for every step of an ab initio molecular dynamics, I wonder if I should</div><div>go for the heavy smoothing and get reasonable forces or I should be worry about convergence and cutoff dependence of minimization?</div><div>I appreciate any reply in advance</div><div>Simin<br><br>On Monday, April 23, 2018 at 10:41:00 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Sorry, I posted too quickly without really looking at your setup.<div><br></div><div>The big problem for you is the XC_GRID settings. </div><div><br></div><div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NN50</div><div> XC_DERIV NN50_SMOOTH</div><div> &END XC_GRID</div></div><div><br></div><div>You really do not want to be using heavy smoothing, especially for this purpose. These settings (see original paper) help get reasonable forces with a rather low cutoff, but as you increase the cutoff lead to you continuously redefining the XC functional you use (you are smoothing over different areas of real space), so they do not converge.</div><div><br></div><div>Try changing to the defaults</div><div><br></div><div><div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NONE</div><div> XC_DERIV PW</div><div> &END XC_GRID</div></div></div><div><br></div><div>you should see at least a significant improvement.</div><div><br></div><div>Matt<br><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div></div></blockquote></div></blockquote></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5">
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br></div></div></div></div></div></div>
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