<div>Dear Lory,</div><div>Regarding the convergence:<br /></div><div>- you should replace your pseudopotential GTH-PBE-q4 with GTH-PBE0-q4 (there is one in the file POTENTIAL_UZH).<div></div><div>- are you sure about the low ENERGY_GAP parameter? Such a
low value may decrease the convergence. the default (0.02 Eh should
work well enough). Simply comment this line out.<br /></div></div><div>- please double-check the convergence of the parameters EPS_DEFAULT, EPS_SCHWARZ, CUTOFF. Especially EPS_SCHWARZ has to be chosen tighter (lower) if ADMM is requested. Also check within ENERGY_FORCE (not GEO_OPT) runs whether forces and stress tensors are well converged. You can reuse the thereby obtained wavefunctions as an initial guess for your actual geometry optimization</div><div><br /></div><div>Performance-wise:<br /></div><div>- EPS_PGF_ORB need not be chosen that tight the default value is usually good enough. You rarely need values lower than 1.0E-8 . Simply comment it out.<br /></div><div>- MOLOPT basis sets are usually not a good choice for Hartree-Fock calculations. Try the correlation-consistent basis sets in BASIS_ccGRB_UZH or the MOLOPT-PBE0-GTH-q4 basis sets in BASIS_MOLOPT_UZH.</div><div><br /></div><div>HTH,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Lory Wang schrieb am Dienstag, 2. Juli 2024 um 08:56:04 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;">Dear CP2K experts,<div><p>I am currently experiencing difficulty in getting a geometric optimization test with PBE0 to converge. I am starting with a PBE relaxed structure, and the relaxed energy from PBE is approximately -212. From the output file (cp2k_full_all.out), it seems like the very first SCF step is in the correct energy range. However, the OT method then switches from DIIS to SD, and the energy diverges significantly.</p><p> 1 OT DIIS 0.15E+00 368.3 0.00789918 -212.0944035335 -2.12E+02<br> 2 OT SD 0.15E+00 55.4 54.87357862 -3785.7999788923 -3.57E+03<br> 3 OT SD 0.15E+00 55.1 78.83523027 -16117.9941684959 -1.23E+04<br> 4 OT DIIS 0.15E+00 54.8 36.24089744 -3042.2730297100 1.31E+04<br> 5 OT SD 0.15E+00 55.1 25.41660926 -813.4054260626 2.23E+03<br> 6 OT SD 0.15E+00 55.1 35.73628016 -14638.4364940160 -1.38E+04<br><br></p><p>I also tried different preconditioners and cutoff radii. I found that FULL_SINGLE_INVERSE and a cutoff radius of 6 work better (see cp2k_full_inverse.out), but I am still seeing energy spikes in the SCF cycles.<br> ----------------------------------- OT ---------------------------------------<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 OT DIIS 0.80E-01 113.1 0.00645985 -213.0167602266 -2.97E-01<br> 2 OT SD 0.80E-01 56.2 0.01323989 -213.9726833855 -9.56E-01<br> 3 OT SD 0.80E-01 56.2 0.05110050 -219.8677669985 -5.90E+00<br> 4 OT SD 0.80E-01 56.1 1.50838863 -526.6197195349 -3.07E+02<br> 5 OT SD 0.80E-01 55.9 6.44077824 -3560.7235910833 -3.03E+03<br> 6 OT DIIS 0.80E-01 55.9 6.93627366 -5.1310569943 3.56E+03<br> 7 OT SD 0.80E-01 56.3 0.00448314 -212.7274234258 -2.08E+02<br></p><p>I have attached the full input and output files for reference. Could someone help me identify what I might be missing?</p><p>Thank you very much for your time and assistance.</p><p>Best regards,</p><p>Lory</p></div><div><br></div></blockquote></div>
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