[CP2K-user] [CP2K:12054] SCF run not converged-wB97X-V

[Mohammad Salem]

Hi Farzaneh,

I am new to CP2K as well, but I took a quick look on the SCF subsection: 

"         MINIMIZER DIIS
         PRECONDITIONER FULL_SINGLE_INVERSE
         ENERGY_GAP 0.01
“
How big is your system? 
Please check the tips on setting these parameters here <https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html>. You could try “CG” for the MINIMIZER, “FULL_ALL” for the PRECONDITIONER together with a small energy gap.

Regards,

Mohammad

> On Aug 8, 2019, at 11:36 AM, farzaneh sarrami <sarrami... at gmail.com> wrote:
> 
> 
> 
> Hi Cp2k experts:
> 
> I am new to Cp2k and trying to run FPMD calculation for my system using wB97X-V  as XC_FUNCTIONAL and NVE for MD part. But the SCF run not converged after 100 cycles.
> I did increase the number of cycles and Cutoff as well but none of them works. Would you please help me? I have attached my input file to have a look if sth wrong?
> 
> Thanks
> Farzaneh
> 
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