[CP2K-user] [CP2K:19680] Converging cutoffs

[Léon Luntadila Lufungula]

Dear all,

I did some convergence tests some time ago and I was looking into it again 
and stumbled upon two questions for which I hope someone can provide me 
with a quick answer before the holidays.

1) When converging the (REL_)CUTOFF, do you need to make sure that your 
supercell is large enough or that you sample k-space sufficiently? Or do 
you converge this after converging the (REL_)CUTOFF? I first converged the 
cutoffs with a relatively small cell (3x3x10Å) without k-point sampling and 
then looked at convergence of k-points and supercell size, but I was 
wondering if the small size of my structure might influence the convergence 
in some way.
2) Since the CUTOFF needs to be large enough to take on the Gaussian with 
the largest exponent, is it sufficient to use a simple system with the atom 
with the largest exponent present? For example, if I know that the oxygen 
DZVP-MOLOPT-SR-GTH basis set has the largest exponent in my system (10.4), 
can I just do a convergence test on an oxygen molecule in a box for 
simplicity?

Looking forward to your reply!

Happy holidays,
Léon

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