ALEKOS SEGALINA alekos.... at student.unife.it
Mon Oct 21 12:57:20 UTC 2019

Dear CP2K users, 

I am working with a charged molecule (perylene) with the CAM-B3LYP 
functional and unfortunately the SCF calculation does not converge. I am 
using libxc for the functional and I am working without pbc. I attach my 
inputs below. Can you tell me which parameters I should change to 
facilitate convergence? 

P.S. I am using cp2k 5.1

Thanking you in advance

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