Converging cutoff with QMMM

[Dawid das]

Hi Matt,

Thank you for explaining. I made some checks and it seems that QM/MM 
electrostatic embedding does 
influence the convergence of SCF energy.

Actually I couldn't converge my SCF energy when it includes QM/MM 
electrostatic energy.
If I do calculations in gas phase for my QM subsytem (with hydrogen atoms 
capping) then I can 
converge the energy for GAPW (&QS &METHOD) with reasonable CUTOFF and 
REL_CUTOFF
(400 Ry and 60 Ry, respectively) but for GPW approach the convergence comes 
at much higher 
values.

Best wishes,
Dawid Grabarek

W dniu piątek, 1 czerwca 2018 17:35:30 UTC+2 użytkownik Dawid das napisał:
>
> Dear CP2K Users,
>
> Can I use this tutorial
>
> https://www.cp2k.org/howto:converging_cutoff
>
> to choose cutoffs within &DFT &MGRID for QM/MM calculations with ECOUPL 
> GAUSS?
>
> Best wishes,
> Dawid Grabarek
>
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