For DFT calculation of metallic system

[xuan Garrett]

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

[Frederick Stein]

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]

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...@hzdr.de>于2024年12月16日 周一17:36写道：

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[Frederick Stein]

From my understanding, there are no changes to be expected. Maybe some will come around and fix this warning in the future.

[xuan Garrett]

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.s...@hzdr.de> 于2024年12月16日周一 18:30写道：

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[Jürg Hutter]

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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of xuan Garrett <xw9...@gmail.com>
Sent: Wednesday, December 18, 2024 6:31 AM
To: cp...@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.s...@hzdr.de<mailto:f.s...@hzdr.de>> 于2024年12月16日周一 18:30写道：

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[xuan Garrett]

Thank you Prof. Hutter for your instant answer. 

Acquire the knowledge.

Best regards,

Xuan

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

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