[CP2K-user] [CP2K:20966] 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

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