[RMCProfile-users] site labels

[Zhang, Yuanpeng]

Hi Gavin,

I did a simple test with ex_1 in RMCProfile package folder, where I simply replace the ‘F’ atoms there with ‘D’ and randomly assign ‘D [1]’ and ‘D [2]’ to some of the ‘D’ atoms in the rmc6f config file.

>From the results I had, I did not see issues there – all the ‘D [1]’ and ‘D [2]’ labels are there.

I am using the 6.7.8 version from https://sourceforge.net/projects/rmcprofile/files/Version_6.7.8/.

Do you want to have a play with this version? If still issues, please let me know!

Cheers
Yuanpeng

--

Dr. Yuanpeng Zhang
Computational Instrument Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>

From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk>
Date: Monday, November 9, 2020 at 7:42 AM
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Gavin Irvine <gji4 at st-andrews.ac.uk>
Subject: [EXTERNAL] [RMCProfile-users] site labels
Hi,

I ran a rmcprofile refinement using the newest version of the software. In my congif file I had  D [1] and D [2] but these were lost in the produced .rmc6f file which I thought was strange. If I use an older version of the software I don't lose these markers.

Best,

Gavin J Irvine
JTSI Lab Group
University of St Andrews
0745322868

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