[CP2K-user] [CP2K:16609] Re: How to optimized PEDOT in cp2k

[Marcella Iannuzzi]

Dear ..

It should be sufficient to define a larger simulation cell.
Regards
Marcella

On Thursday, February 17, 2022 at 12:32:55 AM UTC+1 n.zaha... at gmail.com 
wrote:

> Dear All,
>
> I am trying to optimize a kind of organic polymer named PEDOT in cp2k and 
> comparing the results with gaussian calculations. I already optimized the 
> C2H4 in cp2k and the results are well matched with Gaussian. To do this, I 
> tried my best to follow the computational methods in the conversation "How 
> to optimized dimer or higher cluster in cp2k". But when I do the same for 
> PEDOT the SCF does not converge and I am getting the error: 
> *********************************************************************** 
> *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the ***
>  *** edges of the unit cell: wrong results in WAVELET solver           ***
> ***************************************************************************
> Can someone help me with this error? I do not really know how to decide 
> the parameters for the Poisson solver, EPS_SCF, EPS_DEFAULT, EPS_FIT. 
> Any insights will be greatly appreciated.
> I have attached my input file.
> Thank you so much for your time and help in advance!!
>

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