[CP2K-user] [CP2K:20971] Re: For DFT calculation of metallic system

[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.stein 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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