[RMCProfile-users] Configuration density for Nanoparticles

helen.playford at stfc.ac.uk helen.playford at stfc.ac.uk
Tue Jan 14 13:43:18 GMT 2014

Hi Christopher,

You are correct that the internally calculated configuration density will be used in preference to that given in the input file. This calculation is done simply as no. of atoms divided by the volume of the configuration box (assumed units are atoms/angstrom^3), so in your case one or both of those things must not be as intended!

It would be useful to see how you have built your nanoparticle configuration and then I might be more able to see what the problem is. Feel free to e-mail me directly helen.playford at stfc.ac.uk<mailto:helen.playford at stfc.ac.uk> if you'd rather take further discussion off the list.

Best wishes,

From: rmcprofile-users-bounces at rmcprofile.org [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Christopher J. Wright
Sent: 06 January 2014 17:18
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Configuration density for Nanoparticles

Hi all,
I am using RMCProfile to simulate the PDF of a 8.5nm FePt nanoparticle.  However, it seems that the configuration density calculated by the program is too small by an order of magnitude.  The NUMBER_DENSITY command does not seem to overrule the program's configuration density calculation.  How is the "configuration density" calculated?  Am I not performing the calculation properly?  Is there a way to solve this issue?
Thank you very much,
Christopher J. Wright
Brown University Chemistry Department
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