Converging cutoff with QMMM

Dawid das add... at
Mon Jun 4 08:46:37 UTC 2018

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 
(400 Ry and 60 Ry, respectively) but for GPW approach the convergence comes 
at much higher 

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
> to choose cutoffs within &DFT &MGRID for QM/MM calculations with ECOUPL 
> Best wishes,
> Dawid Grabarek
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