[CP2K-user] [CP2K:16466] Re: CPASSERT failed

Marcella Iannuzzi marci.akira at gmail.com
Mon Jan 17 08:48:57 UTC 2022

Dear Isilay,

The simulation cell of the QM part is rather large and the PW cutoff is 
also quite large. 
The problem is related to the generation and the distribution of the grids 
used to collocate the QM density.
If the QM region is confined to a small part of  the whole MM cell, a 
solution would be to define a smaller QM cell, 
large enough to contain the QM part. 

On Monday, January 17, 2022 at 12:31:35 AM UTC+1 isilay... at gmail.com wrote:

> Dear all,
> Is someone any idea about this "CPASSERT failed ".
> Many times I tried, but I haven't understood. what I am doing wrong. But 
> definitely, something is wrong. 
> and my problem is that I didn't understand what does "CPASSERT" failed 
> mean.
> Which part I need to fix?
> I hope some help me.
> I am trying to apply QM/MM with wb97x-d method.
> Best wishes
> Işılay

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