[RMCProfile-users] Creating Large Box (10,000+ atoms) Models

[helen.playford at stfc.ac.uk]

Dear Wesley,

This seems to be a bug in a part of data2config - you are quite correct that there is no hard limit to the number of atoms, and many  people use configurations much larger than this without problem! I shall investigate the cause of the bug, but in the meantime I have made a correct .rmc6f file which I generated in a rather convoluted manner (see below). As the mailing list software will scrub the attachment I will send you the file separately.

data2config -noannotate -crystal -supercell[1 1 1] S_1100.cif (providing a title when requested)
crystal < S_1100.cfgcom
data2config -noannotate -rmc6f -supercell[1 1 1] title.cfg (using the title given earlier, and providing "C" when asked for the atom type)

This should hopefully work!

Best wishes,
Helen


-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Surta, Wesley
Sent: 28 March 2016 17:46
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Creating Large Box (10,000+ atoms) Models

Hi All,

I am trying to use RMCProfile to fit large molecular dynamics models of amorphous carbon to neutron PDF data. I can work with models up to 10,000 atoms no problem, but when i get larger than that data2config systematically changes the X position of some of the atoms to 0 in the rmc6f file. I cannot find any documentation of the maximum size of RMCProfile or data2config, but i was under the impression that the limit was much larger than 10,000 atoms. Does anyone have experience with this problem and know how to work around it? I have attached as CIF file and the rmc6f file as an example of my problem.

Best,

T. Wesley Surta
Graduate Student
Dolgos Group <http://dolgosgroup.chem.oregonstate.edu/>
Department of Chemistry
Oregon State University
surtat at onid.orst.edu <surtat at onid.orst.edu>
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