[RMCProfile-users] Quantifying mixed site occupancy

[Allan He]

Thank you everyone for your extremely fast and helpful suggestions.  I have
been able to resolve the problem.

Allan


On Wed, Oct 14, 2020 at 8:17 AM Khalifah, Peter <kpete at bnl.gov> wrote:

> Hello Allan,
>
> 1: I would generically point out that the open source pymatgen code of the
> materials project has many good tools for manipulating structures.  You can
> see an example of how we recently took advantage of this at:
> https://pubs.acs.org/doi/10.1021/acs.chemmater.0c03190.  That being said,
> a computer program is the generic solution, with the MOD function being
> particularly useful for projecting onto the base cell.
>
> 2: For your Rwp question, as others have pointed out, look at your peaks
> to evaluate fit quality.  If the differences are small relative to the
> scatter, the fitting is working very well.  In practice, though, RMC can
> produce exceptionally good fits through massive overparameterization, so a
> more common question is how realistic is a large-box model that fits the
> data well.
>
> Best wishes,
>
> Peter
>
> Professor                      Chemist
> Dept. of Chemistry             Dept. of Chemistry
> Stony Brook University         Brookhaven National Laboratory
> Stony Brook, NY 11794-3400     Upton, NY 11973-5000
>
> Office: 447 Grad. Chemistry    Office: Bldg 555, Rm 340
> Phone: (631)632-7796           Phone: (631)344-7689
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>
> -----Original Message-----
> From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On
> Behalf Of Allan He via rmcprofile-users
> Sent: Tuesday, October 13, 2020 6:46 PM
> To: rmcprofile-users at rmcprofile.org
> Cc: Allan He <alnhe at ucdavis.edu>
> Subject: [RMCProfile-users] Quantifying mixed site occupancy
>
> Hi all,
>
> In my system there is some mixed occupancy which I have modelled
> accordingly using the SWAP command.  I am wondering if there is an easy way
> to quantify the amount of site occupancy on each crystallographic site
> after the RMC simulations on the final supercell from the rmc6f file or
> does one have to go through it manually?
>
> Additionally, what is considered a "good" final chi^2 value?  Thanks in
> advance!
>
> Allan
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