Frederick Stein nwfr... at googlemail.com
Mon Oct 21 13:31:48 UTC 2019

Dear Alekos,

1. Do you really need such a big box? That will cost lots of memory. 
Perylene is not that large.

2. Then you might try to converge the cutoff (see 
https://www.cp2k.org/howto:converging_cutoff for that).

3. For OT you might try a smaller energy_gap. The default is a good first 

4. It might be better to restart from a converged PBE or BLYP calculation.



Am Montag, 21. Oktober 2019 14:57:20 UTC+2 schrieb ALEKOS SEGALINA:
> 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
> Alekos
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