[CP2K-user] CONVERGENCE FAILURE

[Frederick Stein]

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 
guess.

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

Best,

Frederick

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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191021/c25785c6/attachment.htm>