[CP2K-user] [CP2K:20983] Re: For DFT calculation of metallic system

[xuan Garrett]

Thank you Prof. Hutter for your instant answer.

Acquire the knowledge.

Best regards,
Xuan

Jürg Hutter <hutter at chem.uzh.ch>于2024年12月18日 周三18:43写道：

> Hi
>
> All basis sets in BASIS_MOLOPT_UCL, BASIS_MOLOPT_LnPP1, and
> BASIS_MOLOPT_LnPP2 are based on the corresponding PP
> files (POTENTIALS, LnPP1_POTENTIALS, LnPP2_POTENTIALS).
> The PP were generated using (scalar) relativistic reference calculations.
> The basis sets are valence only and don't require relativistic corrections.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of xuan
> Garrett <xw97259 at gmail.com>
> Sent: Wednesday, December 18, 2024 6:31 AM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:20977] Re: For DFT calculation of metallic system
>
> Dear Frederick,
>
> 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.
>
> 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.
>
> Thank you very much.
>
> Best regards,
> Xuan
>
> Frederick Stein <f.stein at hzdr.de<mailto:f.stein at hzdr.de>> 于2024年12月16日周一
> 18:30写道：
> From my understanding, there are no changes to be expected. Maybe some
> will come around and fix this warning in the future.
>
> xuan Garrett schrieb am Montag, 16. Dezember 2024 um 10:28:28 UTC+1:
> Dear Frederick,
>
> 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.
>
>
> BTW, I am wondering if CP2K will treat this warning of spin_comtamination
> of kpoints in next released versions?
>
> Thank you so much.
> Best regards,
> Xuan
>
> Frederick Stein <f.s... at hzdr.de>于2024年12月16日 周一17:36写道：
> Dear Xuan,
> 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.
> Regarding our extrapolation question, have you already considered this HOW
> TO: https://www.cp2k.org/howto:static_calculation ?
> Best regards,
> Frederick
>
> xuan Garrett schrieb am Sonntag, 15. Dezember 2024 um 12:39:01 UTC+1:
> Dear cp2k,
>
> 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.
>
> Now, in my cp2k out file, I find the warning that :
>  *** WARNING in qs_scf_post_gpw.F:1850 :: Spin contamination estimate not
> ***
>  *** implemented for k-points.
> ***
>
> So, I am wondering if this warning will lead the error in the final energy.
>
> 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?
>
> Attached is the inp and out file.
>
> Best regards,
> Xuan
>
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