<div dir="ltr">Dear Matt, <div> </div><div>Thank you for your kind reply, I will try your suggestion</div><div> </div><div>Best,</div><div> </div><div>Min</div><div> 在 2020年3月5日星期四 UTC+1下午6:05:36，Matt W写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I expect Juerg will have better suggestions, but I would suggest trying some different values of <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#ENERGY_GAP" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FOT.html%23ENERGY_GAP\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFGcaAegudZ1I90c8I6LCJvTqxoTQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FOT.html%23ENERGY_GAP\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFGcaAegudZ1I90c8I6LCJvTqxoTQ';return true;">ENERGY_GAP</a> parameter and see if they affect the convergence behaviour.<div> </div><div>Matt On Thursday, March 5, 2020 at 3:56:43 PM UTC, 林敏 wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear cp2k experts, I am doing the single point calcualtions of 3d transition metal oxide, using all electron GAPW method. When I using preconditioner= FULL_ALL, some cases converge very fast, in several tens of scf cycles, some cases can not converge, the charge distance becoming constant, like this: grep 'OT CG' waste1/output_75532 |tail 21 OT CG 0.18E-11 7.3 0.01617359 -29825.8903476335 1.12E-08 23 OT CG 0.15E-12 7.3 0.01617359 -29825.8903476348 -1.27E-09 25 OT CG 0.84E-14 7.3 0.01617359 -29825.8903476335 1.25E-09 27 OT CG 0.34E-13 7.3 0.01617359 -29825.8903476348 -1.34E-09 29 OT CG 0.67E-13 7.3 0.01617359 -29825.8903476331 1.73E-09 31 OT CG 0.13E-12 7.3 0.01617359 -29825.8903476329 2.33E-10 33 OT CG 0.50E-14 7.3 0.01617359 -29825.8903476336 -6.91E-10 35 OT CG 0.10E-13 7.3 0.01617359 -29825.8903476325 1.05E-09 37 OT CG 0.40E-13 7.3 0.01617359 -29825.8903476306 1.89E-09 39 OT CG 0.16E-12 7.3 0.01617359 -29825.8903476311 -4.33E-10<div> </div> I feel like that it's very strange, because those case have same chemical componment,different space group, all other setup keep the same. (see the attchment) What is the reason ? When I use preconditioner= FULL_KINETIC, both cases get converge, but very slow,(several thousand scf cycles). So it looks like that FULL_ALL can get very fast converge, but sometimes is promatic, how to solve it? Best, Min<div> </div></div></blockquote></div></div></blockquote></div></div>