[RMCProfile-users] Data Point Range

[Daniel Shoemaker]

My guess is you have reached half of the size of your supercell. The
program does not calculate g(r) for a sphere that overlaps itself due to
periodic boundary conditions. That would double-count some atoms.

On Mon, Jun 1, 2020 at 11:39 AM Chun Mann Chin via rmcprofile-users <
rmcprofile-users at shadow.nd.rl.ac.uk> wrote:

> Hi all,
>
> I apologise in advance if the question has been asked.
>
> I tried to include more data points in my RMC simulations. However, even if
> I have extended the range of "NEUTRON_REAL_SPACE_DATA" and
> "NEUTRON_RECIPROCAL_SPACE_DATA", no extra data points are included in the
> simulations. Am I missing something important here?
>
> Thank you very much.
>
> Best wishes,
> Andy
>
> --
> Dr Andy Chin
>
> Department of Materials Science and Engineering
> University of Sheffield
> Sir Robert Hadfield Building
> Mappin Street
> Sheffield S1 3JD
> 01142 225510
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