[CP2K-user] [CP2K:16467] Re: CPASSERT failed

ışılay öztürk isilayozturk at gmail.com
Mon Jan 17 16:12:36 UTC 2022

Thank you so much Marcella. It is more understandable for me now. many 
thanks !

17 Ocak 2022 Pazartesi tarihinde saat 10:48:57 UTC+2 itibarıyla Marcella 
Iannuzzi şunları yazdı:

> 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. 
> Regards
> Marcella
> 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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