[CP2K-user] [CP2K:19500] SCCS is not yet implemented with GAPW?

Fangyong Yan fangyongyan2023 at gmail.com
Tue Nov 14 16:23:21 UTC 2023


Dear cp2k developers,

I am trying to use Andreussi's method with the all-electron GAPW method. 
According to the manual, SCCS is not yet implemented with GAPW. 

So it is not surprising that the calculation fails with an error message 
"SCCS is not yet implemented with GAPW" 

However, when I change the print_level in the &Global section, from 

PRINT_LEVEL Medium to PRINT_LEVEL low, 
The error message does not appear and the calculation proceeded, and give a 
SCCS polarization energy. [Because GPW does work for SCCS, I used GPW + 
pseudopotential, and with the same solvent, and obtain a similar 
polarization energy].

So my questions are:
1) if SCCS is not implemented with GAPW, then even we set print_level to 
low, it should give an error message;

2) if SCCS is not implemented with GAPW, 
why is not yet implemented?  
and
what is the SCCS polarization energy (when I set the print_level = low)?

Thanks for your code!

Best regards,

Fangyong

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