Poisson solver for non cubic cells not yet implemented

[Megha Anand]

Thanks Matt! 

Will you please answer one more question: How did the authors in the 
current manuscript came with the cell dimensions of 24 × 15 × 15 Å? My 
research has not been moving because I am not able to use CP2K properly. I 
greatly appreciate you help!

Thanks,
Megha



On Monday, October 17, 2016 at 4:20:29 PM UTC-4, Matt W wrote:
>
> 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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