<div dir="ltr">Dear Thomas, <div><br></div><div>I attach inputs and outputs with the modified settings. As before, using VWN gives consistent forces. Using PW92 gives inconsistent forces (as before) however now the forces for Atom 2 are fine, but way off for Atom 3. I'm not sure why this would be the case. </div><div><br></div><div>Best, </div><div><br></div><div>Jan</div><div><br></div><div><br></div><div><br>On Thursday, April 30, 2020 at 5:14:33 PM UTC+1, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Jan, <div><br></div><div>thanks for putting this to our attention, the deviation looks indeed on the upper end. </div><div>However, computing numerical derivatives is a bit tricky and has to be done with </div><div>maximum accuracy, since relative deviations of small values are reported. </div><div>So this may be an error, but can you please increase EPS_DEFAULT to 10E-16 </div><div>and EPS_SCF to 10E-7 and try this also with DX to 5.0E-4? </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br></div><div>P.S. BTW, I did a similar test with the sole PADE XC functional, which is supposed </div><div>to mimic PW92 LDA many years ago and it passed the test ...<br><div><br><blockquote type="cite"><div>Am 30.04.2020 um 17:30 schrieb Jan Elsner <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="xa4EePDEAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ja...@gmail.com</a>>:</div><br><div><div dir="ltr" style="font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div>Dear all, </div><div><br></div><div>I thought I should post an update on this. </div><div><br></div><div>It seems that there is a problem with using PW92 as the local correlation part of XC functional. When I use VWN instead, the analytical and numerical forces are equal. I attach input and output files for DEBUG runs on a single H20 molecule using optPBE in combination with PW92 and VWN. In the case of PW92, there is a mismatch between analytical and numerical forces. </div><div><br></div><div>I note that the same applies for the some of the other functionals listed here: <a href="https://github.com/cp2k/cp2k/tree/master/data/xc_section" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Ftree%2Fmaster%2Fdata%2Fxc_section\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFvEGjQ995MG3gYQqi_uKj7LI-Ivw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Ftree%2Fmaster%2Fdata%2Fxc_section\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFvEGjQ995MG3gYQqi_uKj7LI-Ivw';return true;">https://github.com/cp2k/<wbr>cp2k/tree/master/data/xc_<wbr>section</a> (at least, I can confirm that optB88 and C09 also give a mismatch between numerical and analytical forces using the settings listed here). </div><div><br></div><div>Best wishes, </div><div><br></div><div>Jan</div><div><br></div><div><br></div><br><br>On Friday, April 24, 2020 at 10:43:00 AM UTC+1, Jan Elsner wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Juerg, <div><br></div><div>Many thanks for the quick response! Unfortunately, decreasing EPS_SCF (all the way to 1.0E-10) does not solve the problem. </div><div><br></div><div>I have done a DEBUG run which results in the following error (see end of attached file debug.out):<span> </span><b>'Abort: A mismatch between the analytical and the numerical stress tensor has been detected. Check the implementation of the stress tensor'</b>. I'm not entirely sure how I should proceed from here / what the problem is exactly - any insight would be very much appreciated. </div><div><br></div><div>If it helps shed some light on the problem, I also attach a figure showing Total Energy, RMS Gradient and Cell Volume as a function of optimization step (plotted from the original cell.out file I sent). The optimiser seems to overshoot the minimum energy configuration. </div><div><br></div><div>One other question which comes to mind is whether it's ok to use GTH-PBE or GTH-PADE pseudopotentials with optPBE-vdW?</div><div><br></div><div>Best wishes, <br><br>Jan</div><div><br></div><div><br></div><div><br></div><div><br><br>On Monday, April 20, 2020 at 10:20:34 AM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi<span> </span><br><br>I don't know how well a setup as this is tested. However, from<span> </span><br>your output I would guess the problem could be related to your<span> </span><br>SCF convergence. With the methods you are using you have to set<span> </span><br>the convergence criteria much tighter in order to get converged<span> </span><br>energy and forces. I would suggest to use at least 1.E-8.<span> </span><br><br>The ultimate test would be to do a DEBUG run in order to verify<span> </span><br>forces and stress tensor for the setting of options.<span> </span><br><br>regards<span> </span><br><br>Juerg Hutter<span> </span><br>------------------------------<wbr>------------------------------<wbr>--<span> </span><br>Juerg Hutter Phone : ++41 44 635 4491<span> </span><br>Institut für Chemie C FAX : ++41 44 635 6838<span> </span><br>Universität Zürich E-mail:<span> </span><a rel="nofollow">h...@chem.uzh.ch</a><span> </span><br>Winterthurerstrasse 190<span> </span><br>CH-8057 Zürich, Switzerland<span> </span><br>------------------------------<wbr>------------------------------<wbr>---<span> </span><br><br>-----<a rel="nofollow">c...@googlegroups.com</a><span> </span>wr<wbr>ote: -----<span> </span><br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>><span> </span><br>From: "Jan Elsner"<span> </span><br>Sent by:<span> </span><a rel="nofollow">c...@googlegroups.com</a><span> </span><br>Date: 04/18/2020 08:33PM<span> </span><br>Subject: [CP2K:13145] CELL Optimization - Energy not decreasing<span> </span><br><br>Dear all,<span> </span><br><br>I am trying to run a Cell Optimisation on a periodic molecular crystal (beta-resorcinol: C6H6O2, 4 molecules in unit cell) using K-points and BFGS as optimiser. I am using the vdW-DF-optPBE functional (<a href="https://github.com/cp2k/cp2k/commit/74ef05b96a46523a0daf7da04e75804420b5cd5e" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fcommit%2F74ef05b96a46523a0daf7da04e75804420b5cd5e\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFJFdDtTdkHeDG9Vkx91Y3xAmjbtQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fcommit%2F74ef05b96a46523a0daf7da04e75804420b5cd5e\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFJFdDtTdkHeDG9Vkx91Y3xAmjbtQ';return true;">https://github.com/cp2k/cp2k/<wbr>commit/<wbr>74ef05b96a46523a0daf7da04e7580<wbr>4420b5cd5e</a>). After 83 optimisation steps, my system does converge to the required MOTION thresholds, however from step 7 onwards the total energy increases at every step i.e.:<span> </span><br><br>-------- Informations at step = 7 ------------<span> </span><br> <span> </span>Optimization Method = BFGS<span> </span><br> <span> </span>Total Energy = -280.1489665596<span> </span><br> <span> </span>Internal Pressure [bar] = -2667.4573178334<span> </span><br> <span> </span>Real energy change = 0.0001037473<span> </span><br> <span> </span>Predicted change in energy = -0.0001063956<span> </span><br> <span> </span>Scaling factor = 0.0000000000<span> </span><br> <span> </span>Step size = 0.0124910496<span> </span><br> <span> </span>Trust radius = 0.4724315332<span> </span><br> <span> </span>Decrease in energy = NO<span> </span><br> <span> </span>Used time = 60.978<span> </span><br><br> <span> </span>Convergence check :<span> </span><br> <span> </span>Max. step size = 0.0124910496<span> </span><br> <span> </span>Conv. limit for step size = 0.0010000000<span> </span><br> <span> </span>Convergence in step size = NO<span> </span><br> <span> </span>RMS step size = 0.0029192108<span> </span><br> <span> </span>Conv. limit for RMS step = 0.0010000000<span> </span><br> <span> </span>Convergence in RMS step = NO<span> </span><br> <span> </span>Max. gradient = 0.0034738629<span> </span><br> <span> </span>Conv. limit for gradients = 0.0001000000<span> </span><br> <span> </span>Conv. for gradients = NO<span> </span><br> <span> </span>RMS gradient = 0.0006857738<span> </span><br> <span> </span>Conv. limit for RMS grad. = 0.0001000000<span> </span><br> <span> </span>Conv. for gradients = NO<span> </span><br> <span> </span>Pressure Deviation [bar] = -2668.4705678334<span> </span><br> <span> </span>Pressure Tolerance [bar] = 200.0000000000<span> </span><br> <span> </span>Conv. for PRESSURE = NO<span> </span><br> -----------------------------<wbr>----------------------<span> </span><br><br>The resulting cell-optimised structure is therefore not a minimum in energy. I've attached the input and output files. Some points which may (or may not) be relevant:<span> </span><br>I did not encounter this problem when using a different functional (PBE + D3 instead of optPBE-vdW as used here), but otherwise identical settings.<span> </span><br>I encountered the same issue (energy increasing at every step) using CUTOFF/REL_CUTOFF = 800/60<span> </span><br>I initially tried to converge CUTOFF and REL_CUTOFF as in the tutorial (<span> </span><br><a href="https://www.cp2k.org/howto:converging_cutoff" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHeI16YFpXApR5fGmB8YOPSHi7nQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHeI16YFpXApR5fGmB8YOPSHi7nQ';return true;">https://www.cp2k.org/howto:<wbr>converging_cutoff</a>), however my single point calculations did not converge quite as nicely as in the tutorial - instead oscillating with an amplitude of order ~ e-4 Ha (I've attached a figure showing this). This is why I use such large CUTOFF/REL_CUTOFF values. I note that this was also the case when I ran PBE + D3 calculations, however in the latter case my cell optimisation did work.<span> </span><br><br>Any input would be greatly appreciated.<span> </span><br><br>Best wishes,<span> </span><br><br>Jan<span> </span><br><br><br> <span> </span><br> <span> </span>--<span> </span><br> You received this message because you are subscribed to the Google Groups "cp2k" group.<span> </span><br> To unsubscribe from this group and stop receiving emails from it, send an email to<span> </span><a rel="nofollow">c...@googlegroups.com</a>.<span> </span><br> To view this discussion on the web visit<span> </span><a href="https://groups.google.com/d/msgid/cp2k/e97788c6-1c43-453d-893e-6b973a977f9d%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/e97788c6-1c43-453d-893e-6b973a977f9d%40googlegroups.com';return true;" 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<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="javascript:" target="_blank" gdf-obfuscated-mailto="xa4EePDEAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></div>
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