[RMCProfile-users] -rect command and duplicate atoms

Martin Dove martin.dove at qmul.ac.uk
Thu Jul 30 13:40:53 BST 2020


This my code. Can I suggest we discuss off line when I understand your situation better and propose a solution?

Best wishes

Martin Dove

Martin Dove
School of Physics and Astronomy, and Materials Research Institute
Queen Mary University of London
Mile End Road, London E1 4NS
Tel. 020 7882 3426

> On 30 Jul 2020, at 10:51, Gavin Irvine via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk> wrote:
> Hi, I am having an issue where when I use the -rect command on a hexagonal lattice along with -supercell I end up with the incorrect number of atoms (vastly too many). This problem can normally be addressed using the -rsame command. However, there is a scenario where I have a fully occupied split site that sits within the range of the required rsame command distancing and thus causes the site to be half occupied. Anyone know a solution?
> Thanks,
> Gavin
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