[CP2K-user] [CP2K:16459] Re: Wavelet Solver Issues

Marcella Iannuzzi marci.akira at gmail.com
Fri Jan 14 12:21:33 UTC 2022

Hi ...

I could run the input that you posted, rgd_energy.inp,
without any error related to the wavelet solver. The output looks actually 
OK (see below)
Maybe the installation of cp2k that you are using is the problem

  Step     Update method      Time    Convergence         Total energy    


     1 P_Mix/Diag. 0.40E+00   56.3     1.41372953      -235.4646768605 

     2 P_Mix/Diag. 0.40E+00   59.9     0.83072771      -236.1830992228 

     3 P_Mix/Diag. 0.40E+00   59.7     0.51090604      -236.6024408629 

     4 P_Mix/Diag. 0.40E+00   59.7     0.30502715      -236.8517046496 

     5 P_Mix/Diag. 0.40E+00   59.5     0.18568352      -237.0010410658 

     6 P_Mix/Diag. 0.40E+00   59.9     0.11078336      -237.0909866346 

     7 P_Mix/Diag. 0.40E+00   59.7     0.06776712      -237.1452015485 

On Thursday, January 13, 2022 at 9:49:53 PM UTC+1 moe... at gmail.com wrote:

> Hi Everyone,
> I am trying to run a static energy and geometry optimization of an rgd 
> chain; however, I always keep getting an error related to the solver. I 
> followed the tutorial online and tried to use the same methodology for my 
> molecule. I am very new to CP2K and I dont know what I am doing wrong. I 
> would like any feedback for improvement. Thank you all for your time and 
> effort.

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