[CP2K-user] CP2K SCCS-WARNING in qs_mo_occupation.F:510

[Sun Geng]

The energy jumps abnormally around the warning. It looks like that the 
numerical stability is poor.
I would suggest to use higher CUTOFF value, which may improve numerical 
stability for some cases.

Best,
Geng

在 2020年10月28日星期三 UTC-7上午3:56:29，dr... at gmail.com写道：
>
> Dear users/developers of CP2K,
>
> I want to use CP2K to compare the adsorption energy of p-aminothiophenol 
> on Au(111) in vacuum and in methanol. The CP2K code (see attached) works 
> well for my model in vacuum without the SCCS session, but fails in the 
> solvent after adding the SCCS session.
>
> I got the WARNING massege from CP2K for few times, 
>
> *** WARNING in qs_mo_occupation.F:510 :: Total number of electrons is not 
> accurate*** 
>
> however, I have no idea what is it and how to address such problems.
> Any help with this issue would be appreciated. My input and output files 
> are attached.
>
> Thank you so much for your help in advance.
> Best regards,
> Feng
>
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