[CP2K:8263] Re: Poisson solver for non cubic cells not yet implemented

[Megha Anand]

Thanks Matt!

I get the electron density from the E_DENSITY_CUBE subsection in the FORCE_EVAL
/ DFT / PRINT section. Am I right?

I have attached a cube file with electron density that I got from one of
the computations. How do I proceed from this point to obtain the size of
the electron density (and then decide the box size). My apologies if the
question is too trivial.

Thanks a lot for your time and help!
Megha

On Mon, Oct 17, 2016 at 4:51 PM, Matt W <MattWa... at gmail.com> wrote:

> 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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