<div dir="ltr">Dear Frederick,<div><br></div><div>Now my calculation for lanthanide, typically, available basis set files are BASIS_MOLOPT_UCL, BASIS_MOLOPT_LnPP1, and BASIS_MOLOPT_LnPP2. I have checked the latter two original articles, that they are 4f-in-core basis set with scalar relativistic effect included. While for BASIS_MOLOPT_UCL, the basis set of lanthanide series possesses 4f-in-valence property, where their qX(X for valence electron numbers) are larger than in BASIS_MOLOPT_LnPP2. </div><div><br></div><div>And, I do not know if BASIS_MOLOPT_UCL is generated with the including of scalar relativistic effect. Or, if you have more suggestions about choosing basis sets for lanthanide elements in terms of basis set and potential.</div><div><br></div><div>Thank you very much.</div><div><br></div><div>Best regards,</div><div>Xuan</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Frederick Stein <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</a>> 于2024年12月16日周一 18:30写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">From my understanding, there are no changes to be expected. Maybe some will come around and fix this warning in the future.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">xuan Garrett schrieb am Montag, 16. Dezember 2024 um 10:28:28 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Dear Frederick,</div><div dir="auto"><br></div><div dir="auto">Thank you for your instant reply. I am sorry for my not careful reading of this HOW TO manu. Now, I understand the meaning of this ENERGY. </div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">BTW, I am wondering if CP2K will treat this warning of spin_comtamination of kpoints in next released versions?</div><div dir="auto"><br></div><div dir="auto">Thank you so much.</div><div dir="auto">Best regards,</div><div dir="auto">Xuan</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Frederick Stein <<a rel="nofollow">f.s...@hzdr.de</a>>于2024年12月16日 周一17:36写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Xuan,</div><div>The warning is unrelated to total energies as it just means that a printed value of the spin-contamination (if there is any), is not reliable.</div><div>Regarding our extrapolation question, have you already considered this HOW TO: <a href="https://www.cp2k.org/howto:static_calculation" rel="nofollow" target="_blank">https://www.cp2k.org/howto:static_calculation</a> ?</div><div>Best regards,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">xuan Garrett schrieb am Sonntag, 15. Dezember 2024 um 12:39:01 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear cp2k,<div><br></div><div>I am now testing the bulk Cu metallic system. During DFT calculation based on GPW, I switch on the UKS T and the FERMI_DIRAC smearing for calculation, along with the MONKHORST_PACK grids. </div><div><br></div><div>Now, in my cp2k out file, I find the warning that :</div><div> *** WARNING in qs_scf_post_gpw.F:1850 :: Spin contamination estimate not ***</div> *** implemented for k-points. ***<br><div><br></div><div>So, I am wondering if this warning will lead the error in the final energy. </div><div><br></div><div>Since the metallic uses the smearing based on FERMI_DIRAC, the electronic entropy is induced. So if it means that the final term of Total FORCE_EVAL ( QS ) energy does not include the correction for electronic entropy term (T → 0) , the used ELECTRONIC_TEMPERATURE is 300 K. That is, the actual extrapolated ENERGY should be Total FORCE_EVAL ( QS ) energy - T*S_ele?</div><div><br></div><div>Attached is the inp and out file.</div><div><br></div><div>Best regards,</div><div>Xuan</div></div>
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