Poisson solver for non cubic cells not yet implemented

[Matt W]

Hi,

that paper used the Martyna-Tuckerman (MT)  algorithm to solve the Poisson 
equation. This is selected in the CP2K_INPUT / FORCE_EVAL / DFT / POISSON / 
PSOLVER keyword.

Your error message shows that you selected the wavelet solver instead, 
which is a different algorithm for doing the same thing (but as you 
discovered, requires a cubic cell, currently).

HTH,

Matt

On Saturday, October 15, 2016 at 12:24:04 AM UTC+1, Megha Anand wrote:
>
> Dear All,
>
> I am trying to reproduce the results from this manuscript 
> http://pubs.acs.org/doi/abs/10.1021/jo3023439
>
> I tried my best to follow the computational methods in this manuscript 
> specifying the cell dimensions as 24 × 15 × 15 Å and suggestions by Luca in 
> this post:
>
>
> https://groups.google.com/forum/#!searchin/cp2k/ts$20search%7Csort:relevance/cp2k/58O-DVV2OAU/v_CWUYyQMwAJ
>
> However, I am getting the error: 
>
>
>  ***************************************************************************
>  *** 22:23:55 ERRORL2 in ps_wavelet_types:ps_wavelet_create processor 0 
>  ***
>  *** :: err=-300 Poisson solver for non cubic cells not yet implemented 
>  ***
>
>  ***************************************************************************
>
> Can someone help me with this error. I do not really know how to decide 
> the parameters for the MT poisson solver. Is it because I am using the 
> older version of CP2K?? Any insights will be greatly appreciated.
>
> Thank you so much for your time and help in advance!!
>
> Best regards,
> Megha Anand
> Post-doctoral Associate
> Dept. of Chemical Engineering, MIT
> Cambridge, MA 02140
>
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