Hi ....<div><br /></div><div>The posted input requires an unusual mix of options, like surface dipole with XY periodicity and implicit Poisson solver.</div><div>The standard diagonalization probably needs a lower mixing parameter alpha, and if the energy gap is small, smearing could help.</div><div>Regards</div><div>Marcella</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, March 2, 2025 at 11:01:43 AM UTC+1 rafiq...@gmail.com wrote:<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 dir="auto">Incease the iterations</div><div dir="auto"><br></div><div><br><div class="gmail_quote"></div></div><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 2 Mar 2025 at 5:56 PM, yang <<a href data-email-masked rel="nofollow">rabbitkil...@gmail.com</a>> wrote:<br></div></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear cp2k community<div><br></div><div>I am a new user of cp2k, and I am trying to do an energy calculation of a WO3 slab. In the DIAGONALIZATION subsection, the default ALGORITHM setup could not converge the calculation. I tried with DAVIDSON, and managed to get the calculation "converged". However, when I checked the calculation process, I found that the calculation might not truely converged. Here is the scf process:</div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> POISSON| Poisson solver converged in 1 iteration. <br> 1 NoMix/Dav. 0.40E+00 14.1 1.93787018 -10893.8156308417 -1.09E+04<br> POISSON| Poisson solver converged in 1 iteration. <br> 2 Broy./Dav. 0.40E+00 10.2 11.49045924 -10758.8227421560 1.35E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 3 Broy./Dav. 0.40E+00 10.2 10.46847170 -10578.0479201526 1.81E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 4 Broy./Dav. 0.40E+00 10.2 5.59099113 -10730.9251099218 -1.53E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 5 Broy./Dav. 0.40E+00 10.3 0.42627641 -10899.9810917096 -1.69E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 6 Broy./Dav. 0.40E+00 10.3 1.69147304 -11052.8641341044 -1.53E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 7 Broy./Dav. 0.40E+00 10.3 1.32338206 -11163.3699094426 -1.11E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 8 Broy./Dav. 0.40E+00 10.4 0.87180172 -11201.9004837754 -3.85E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 9 Broy./Dav. 0.40E+00 10.4 1.44385395 -11197.9567093136 3.94E+00<br> POISSON| Poisson solver converged in 1 iteration. <br> 10 Broy./Dav. 0.40E+00 10.5 1.80357315 -11190.5487526823 7.41E+00<br> POISSON| Poisson solver converged in 1 iteration. <br> 11 Broy./Dav. 0.40E+00 10.5 1.78527179 -11189.7848723211 7.64E-01<br> POISSON| Poisson solver converged in 1 iteration. <br> 12 Broy./Dav. 0.40E+00 10.5 1.29607565 -11222.0507220931 -3.23E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 13 Broy./Dav. 0.40E+00 10.5 1.90950247 -11205.3665241203 1.67E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 14 Broy./Dav. 0.40E+00 10.5 1.78003821 -11180.9128705079 2.45E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 15 Broy./Dav. 0.40E+00 10.5 0.47105641 -11168.1744067137 1.27E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 16 Broy./Dav. 0.40E+00 10.5 0.70553900 -11164.5328141507 3.64E+00<br> POISSON| Poisson solver converged in 1 iteration. <br> 17 Broy./Dav. 0.40E+00 10.5 1.81922711 -11167.2807185098 -2.75E+00<br> POISSON| Poisson solver converged in 1 iteration. <br> 18 Broy./Dav. 0.40E+00 10.5 1.78067717 -11177.8700988120 -1.06E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 19 Broy./Dav. 0.40E+00 10.5 1.19231111 -11194.6481976790 -1.68E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 20 Broy./Dav. 0.40E+00 16.3 1.75890726 -11195.3644120988 -7.16E-01<br> POISSON| Poisson solver converged in 1 iteration. <br> 21 Broy./Dav. 0.40E+00 10.5 1.82585112 -11169.2912594905 2.61E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 22 Broy./Dav. 0.40E+00 10.5 1.81789781 -11188.2772906849 -1.90E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 23 Broy./Dav. 0.40E+00 11.4 1.89034157 -11187.8785538563 3.99E-01<br> POISSON| Poisson solver converged in 1 iteration. <br> 24 Broy./Dav. 0.40E+00 11.7 1.48829146 -11432.8928813799 -2.45E+02<br> POISSON| Poisson solver converged in 1 iteration. <br> 25 Broy./Dav. 0.40E+00 11.3 1.70554652 -11406.3661456862 2.65E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 26 Broy./Dav. 0.40E+00 10.5 0.20119363 -12615.6648838136 -1.21E+03<br> POISSON| Poisson solver converged in 1 iteration. <br> 27 Broy./Dav. 0.40E+00 10.8 1.63762659 -12617.0960578040 -1.43E+00<br> POISSON| Poisson solver converged in 1 iteration. <br> 28 Broy./Dav. 0.40E+00 10.8 1.69812030 -12569.0102432443 4.81E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 29 Broy./Dav. 0.40E+00 10.8 1.75467632 -12579.9263952916 -1.09E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 30 Broy./Dav. 0.40E+00 10.6 1.95426159 -12553.9918582203 2.59E+01<br> POISSON| Poisson solver converged in 1 iteration. <br> 31 Broy./Dav. 0.40E+00 10.6 1.75567134 -14110.1762008493 -1.56E+03<br> POISSON| Poisson solver converged in 1 iteration. <br> 32 Broy./Dav. 0.40E+00 9.0 1.69536393 -12882.0530608784 1.23E+03<br> POISSON| Poisson solver converged in 1 iteration. <br> 33 Broy./Dav. 0.40E+00 7.1 0.0000E+00 -14218.4234146328 -1.34E+03<br><br> *** SCF run converged in 33 steps ***<br></div><div><br></div><div>Could anyone tell me what happened? I attached the input file for references.</div><div><br></div><div>Thanks and regards</div> <p></p></blockquote></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/3e805910-4a1c-4f3b-bacc-48d78a6d003bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/3e805910-4a1c-4f3b-bacc-48d78a6d003bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1740996172026000&usg=AOvVaw2qq1GtnaBpvAhlpYb87UnY">https://groups.google.com/d/msgid/cp2k/3e805910-4a1c-4f3b-bacc-48d78a6d003bn%40googlegroups.com</a>.<br> </blockquote></div></div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/0dad900e-3762-48d6-9056-352022f84c47n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/0dad900e-3762-48d6-9056-352022f84c47n%40googlegroups.com</a>.<br />