SCCS is not yet implemented with GAPW?

[Fangyong Yan]

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

[Krack Matthias]

Dear Fangyong

 

Thanks for reporting that issue. I prepared the pull request 3113 to fix it.

 

Note, that an input prepared for GPW will give the same energy and density with GAPW if the GAPW parameters like EPS_FIT are chosen so that the GAPW soft basis set coincides with the full basis set as used with GPW. Even an exclusion of the larger exponents with GAPW results often only in small differences compared to GPW.

 

Best

 

Matthias  

 

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[Fangyong Yan]

Dear Matthias,

According to your answer, SCCS has not been yet implemented for GAPW. 

And when I set the print level to "low", SCCS did proceed with GAPW. However, the electron density used for the SCCS calculation is not the correct electron density, but the electron density from the soft part which is calculated from the planewave. 

Am I correct? 

Thanks!

Fangyong

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[Krack Matthias]

Correct.

 

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[Fangyong Yan]

Dear Matthias,

Thank you for help! 

Hopefully cp2k can install SCCS for GAPW, because certain calculations need all-electron GAPW, such as NMR. So if we want to consider the solvation effect for NMR chemical shift calculation, SCCS is better than adding explicit solvent molecules such as CDCl3 or DMSO-d6 (both common solvents for solution NMR).

Thanks!

Fangyong 

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