SCF ITERARTIONS NOT CONVERGING GEO OPT H2O
Kavita
bulmave... at gmail.com
Tue Apr 10 15:05:47 UTC 2018
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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