From: faride badalkhani (farideh.khamseh_at_gmail.com)
Date: Fri Apr 01 2016 - 12:23:38 CDT
Hi,
Thank you so much for your help.
Regards,
Farideh
On Fri, Apr 1, 2016 at 1:21 PM, Maxim Belkin <mbelkin_at_ks.uiuc.edu> wrote:
> Aron is correct (except that it is cellbasisvector, not callbasisvector)
> Also, use "pmePencils 1", rather than the trio
> pmeGridSizeX, pmeGridSizeY, pmeGridSizeZ
>
> On Apr 1, 2016, at 12:16, Aron Broom <broomsday_at_gmail.com> wrote:
>
> I believe the callBasisVector is based on the total length along that
> axis, so you still just want to calculate Zmax - Zmin, it doesn't matter if
> they are both negative.
>
> On Fri, Apr 1, 2016 at 1:14 PM, faride badalkhani <
> farideh.khamseh_at_gmail.com> wrote:
>
>>
>> dear all,
>>
>> I want to assign cellbasisvectors in the configuration file, but the
>> maximum coordinate in z direction is -2.355. Therefore, How can I determine
>> PMEGridSize z so that it
>> can be factorized by 2, 3, or 5?
>>
>> Any help will be appreciated.
>>
>> Regards,
>> Farideh
>>
>>
>
>
> --
> Aron Broom M.Sc
> PhD Student
> Department of Chemistry
> University of Waterloo
>
>
>
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