[CP2K-user] [CP2K:21519] Re: Implicit solvent DFT calculation - charge runaway using SCCS

[Andreas Döll]

My original message was too large, which is why I attach the output in a 
seperate file. Due to its size it seems I have to cut it into pieces, so I 
present the first and last slice of the output where you can observe the 
charge going from 0.000002 to 73, as well as the "Cholesky decomposition 
failed. Matrix ill conditioned ?" after which the run fails.


Thanks You all in advance!

Andreas Döll schrieb am Montag, 2. Juni 2025 um 13:53:44 UTC+2:

> 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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