Poisson solver for non cubic cells not yet implemented

[Matt W]

He Megha,

this isn't really about CP2K, but about the MT Poisson solver method. The 
original paper, which gets cited when you run with MT, shows that you need 
a box twice the size of the electron density of the system to be reliable.

In this case it looks like they have ( the size of the molecule + a little 
bit of extra room for the electron density to decay ) * 2  in each 
direction, which is consistent with what the original paper says. 

Matt

On Monday, October 17, 2016 at 9:44:48 PM UTC+1, Megha Anand wrote:
>
> 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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