<div>Dear Arthur,</div><div>- Did you check the convergence of all relevant parameters (CUTOFF_RADIUS, EPS_SCF (if possible), EPS_SCHWARZ, EPS_SCHWARZ_FORCES (in the HF section), EPS_DEFAULT)?</div><div>- EPS_PGF_ORB should be chosen less tight (or just stick to the default). You should also employ a PBE0/hybrid-based pseudo potential. If there is none in the data directory, you can checkout this repository: https://github.com/juerghutter/GTH.</div><div>- You may also check other auxiliary basis sets for ADMM in BASIS_ADMM, but any other basis set smaller than your primary basis set will do the job too.<br /></div><div>Best,</div><div>Frederick<br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Arthur France-Lanord schrieb am Dienstag, 11. Juni 2024 um 19:51:26 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Frederick, <br></div><div><br></div><div>Thank you for your quick reply - here are the files. I'm using RUN_TYPE MD, but it's basically similar to ENERGY_FORCE - I prefer outputting quantities this way. The kinetic contribution to the stress tensor is zero, since velocities and temperature are also zero. <br></div><div><br></div><div>For comparison, here are the stress tensor components for the parent gga run used as an initial wavefunction: <br></div><div><br></div><div><font size="1"># Step Time [fs] xx [bar] xy [bar] xz [bar] yx [bar] yy [bar] yz [bar] zx [bar] zy [bar] zz [bar]<br> 0 0.000 19290.8730848902 -591.1275884811 -502.6298831727 -591.1275884811 19948.5377135713 -2305.6236157682 -502.6298831727 -2305.6236157682 21069.0573734849</font><br></div><div><br></div><div>best, <br></div><div>Arthur<br></div><div><br></div><br><div><div dir="auto">On Tuesday, June 11, 2024 at 7:12:20 PM UTC+2 Frederick Stein wrote:<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi Arthur,</div><div>can you provide your input and output files?</div><div>Best,</div><div>Frederick<br></div><br><div><div dir="auto">Arthur France-Lanord schrieb am Dienstag, 11. Juni 2024 um 18:34:58 UTC+2:<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi, <br></div><div><br></div><div>Using cp2k 9.1, I'm performing a PBE0 calculation using the ADMM approximation (ADMM_PURIFICATION_METHOD MO_DIAG) and OT. I'm seeing some weird numbers on the stress tensor components (STRESS_TENSOR ANALYTICAL), although when comparing to a PBE calculation, forces seem reasonable. </div><div><br></div><div>In this version, is there an analytical implementation of the stress tensor for ADMM? According to <a href="https://github.com/cp2k/cp2k/pull/1647" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/pull/1647&source=gmail&ust=1718216698105000&usg=AOvVaw2dvxy9Z0rkl8jdQskfflny">https://github.com/cp2k/cp2k/pull/1647</a> there should be, but I'd rather check. <br></div><div><br></div><div>thanks, <br></div><div>Arthur<br></div><div><br></div><div><br></div></blockquote></div></blockquote></div></blockquote></div>
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