SCF ITERARTIONS NOT CONVERGING GEO OPT H2O

Kavita bulmave... at gmail.com
Tue Apr 10 17:05:47 CEST 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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