[CP2K-user] SCF convergence issues: a molecule consisting of eight atoms can not be optimized normally

Dragon Don shin... at gmail.com
Fri Jun 4 15:48:58 UTC 2021

Hi, guys! 
I am calculating the binding energy and delta G for the adsorption of a 
molucule 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:
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