[CP2K-user] SCF is not convergenced, a molecule consisting of eight atoms can not be optimized normally

Dragon Don shin... at gmail.com
Fri Jun 4 14:54:22 UTC 2021

Hi, guys! 
I am trying to calculating the binding energy and delta G for the 
adsorption of some molucules onto graphene. The optimization of graphene 
and their composite was done, while the same parameters do not seems work 
for the  molecule optimization. i thought it was the E-cutoff is too small, 
so i changed the E-cutoff from 400 to 800Ry, yet it does not help at all. 
would you please give me a hand, I appreacite it! 
here is my input file:
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