[CP2K-user] [CP2K:21517] Implicit solvent DFT calculation - charge runaway using SCCS

[Andreas Döll]

Hello cp2k community, 

I want to calculate the RESP charges of a structure respecting periodic 
boundaries in a solvent of epsilon=8. For that I want to do a geometric 
optimization using the implicit solvent model. However, after some outer 
SCF iterations I get the following:

*** WARNING in qs_sccs.F:458 :: The system (solute) has a non-negligible ***
 *** charge of +.000002. It is recommended to use non-periodic boundary   
***
 *** conditions (PERIODIC none) combined with an appropriate Poisson     
 ***
 *** solver (POISSON_SOLVER MT or analytic)
 
This charge deviation propagates until the end where I have a charge of 73! 
I attached input and output file. I do not understand why suddenly I have a 
leftover charge, which then goes wild. Is it not possible to use SCCS in 
periodic systems?

Cheers, 
Andreas


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