[RMCProfile-users] [EXTERNAL] Data Point Range

[Zhang, Yuanpeng]

Hi Andy,

One quick thing I can think of for the moment is probably the size of the atomic configuration box limits the largest r (minimum of half of the box size in either direction) you can go to, for the fitting.

Not sure why Q-space extension is not working.

Without looking at your inputs, it's a bit challenging to give further thoughts. If you don't mind, could you please share your whole RMC folder to me so I can have a look for you? Here is my email address:

zhangy3 at ornl.gov or zyroc1990 at gmail.com

Cheers,
yuanpeng

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Chun Mann Chin via rmcprofile-users
Sent: Monday, June 1, 2020 12:27 PM
To: rmcprofile-users at rmcprofile.org
Cc: Chun Mann Chin <c.chin at sheffield.ac.uk>
Subject: [EXTERNAL] [RMCProfile-users] Data Point Range

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20200601/68685535/attachment.htm>
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users