SCF ITERARTIONS NOT CONVERGING GEO OPT H2O
mattwa... at gmail.com
Tue Apr 10 16:37:47 UTC 2018
the approximations made make no sense with too small a cutoff with the GPW
method. 200 Ry is probably about the lowest possible value to get anything
at all. You will need somewhat higher to get decent forces.
On Tuesday, April 10, 2018 at 4:05:47 PM UTC+1, Kavita wrote:
> Hi cp2k user's,
> I am doing Geometry optimization of water molecule
> and my aim is to generate a plot between ENERGY and CUTOFF but the problem
> is that for low values of CUTOFF (for e.g. 90 Ry) the SCF iterations are
> not converging even for 10000 iterations although for values above 200 it's
> working fine, I need some suggestions to tackle the problem and I am
> attaching the input file so that you can point out the mistakes that i
> might have made unknowingly.
> Thank's in Advance
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