[CP2K-user] [CP2K:17499] Carbon Nitride cell optimization not converging

[shreya singh]

Dear all,
I am trying to optimize the crystal structure of carbon nitride  (Unit cell 
contains 144 atoms: C48H24N72). I have tried various suggestions for Basis 
sets (SZV, DZVP, TZVP), optimization method (CG BFGS, L-BFGS) but 
cell-optimization is not converging. Energy is highly fluctuating, 
ultimately forces on a set of atoms become very high and pressure deviation 
huge. The initial structure is already optimized in FHI-AIMS, and taken 
from a reference 
(https://pubs.acs.org/doi/full/10.1021/acs.chemmater.7b00965).
Particularly, I noticed very high forces on Nitrogen atoms that are 
involved in Hydrogen-bonding (see attached image of before and after 
structure)
I have attached one of the CP2K input file, initial geometry and output 
file for your reference.
Thanks in advance.
Shreya
Email: shrsingh183 at gmail.com

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