[CP2K-user] [CP2K:20861] Re: KS energy is an abnormal value (NaN/Inf).

[khaled jaradat]

Hello 
I faced this before
you need to adjust the SCF for faster convergence (lower cutoff, ... etc)
then it will converge 


On Tuesday, November 5, 2024 at 1:07:22 AM UTC+3 Jordan Burkhardt wrote:

> I am getting an error when performing geometry optimizations after the 
> first SCF cycle. "KS energy is an abnormal value (NaN/Inf)." 
> in qs_ks_methods.F:870. Everything is working fine for single point energy 
> calculations for the same geometries and input parameters. Does anyone know 
> how to fix this or what may be wrong?
>
> -Jordan Burkhardt
>

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