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

Frederick Stein f.stein at hzdr.de
Mon Dec 16 08:36:21 UTC 2024


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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