[RMCProfile-users] Several doubts using RMCProfile

[helen.playford at stfc.ac.uk]

Hi Hugo,

The current version will only write out calculated datasets that match the ones that you input. I have plans to add a ‘dummy_dataset’ flag in the fairly near future, but for the time being you can achieve this effect by putting a NEUTRON_RECIPROCAL_SPACE_DATA :: block in your .dat file and providing a dummy file to the program. Your dummy file will need to contain the Q-range that you want to calculate over as the 1st column and then a 2nd column containing an arbitrary number (e.g. lots of 1s). I would make sure that you set the WEIGHT :: to a large number so the program doesn’t try to fit the flat line!

With regard to your question about potentials, as far as I understand it you are quite correct that the angle search will also use the 10% margin used for the bonds search (I hope someone will correct me if I’m mistaken here).

Let me know if my first paragraph is confusing!

Best wishes,
Helen


From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of HUGO LOPEZ-MARTINEZ
Sent: 04 February 2015 14:41
To: rmcprofile-users at rmcprofile.org
Cc: ALEJANDRO FERNANDEZ-MARTINEZ
Subject: [RMCProfile-users] Several doubts using RMCProfile

Hello all,

I am using RMCProfile to disorder an hydromagnesite crystalline structure, running the program without any data file. I would like to know if is there any way to make the program write also the S(Q) in the file ".out" in addition to the partials g(r).

Also, I have configured the section POTENTIALS of the file ".dat" as follows:

        POTENTIALS ::
        > STRETCH :: C O 4.0 eV 1.29 Ang
        > STRETCH_SEARCH :: 10%
        > ANGLE :: C O O 4.0 eV 120.0 deg 1.29 1.29 Ang
        > ANGLE_SEARCH :: 20 deg
        > TEMPERATURE :: 295 K

Does the restriction to stretch the distance with a margin of a 10% affects also to the distances introduced in the ANGLE configuration? In other words: is RMCProfile going to apply the angle restraint if the C-O distance is, for example, 1.30Ang instead of 1.29Ang?

Thanks in advance,
Hugo.
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