[RMCProfile-users] rmcprofile-users Digest, Vol 20, Issue 7

Wed Sep 23 14:36:13 BST 2015

Hi Giorgia,

Just to clarify, when you say reciprocal data, do you mean the bragg data? Or the F(Q)? 

It sounds like you are trying to maintain the same Q-range in your Bragg data and your G(r) and F(Q). If this is the case, you don't need to worry, the two are not linked in the refinement. 

The best thing to do is to find the QMax that gives you the fewest high frequency Fourier ripples and a DMIN that allows the program to run.

All the best,
Giles

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Today's Topics:

   1. R: Re:  (no subject) (Giorgia Confalonieri)

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Message: 1
Date: Wed, 23 Sep 2015 10:07:00 +0200
From: Giorgia Confalonieri <giorgia.confalonieri at unimi.it>
To: <rmcprofile-users at rmcprofile.org>
Subject: [RMCProfile-users] R: Re:  (no subject)
Message-ID: <72b08cfc9474.560279c4 at unimi.it>
Content-Type: text/plain; charset="windows-1252"

Dear Hellen

Thank you foryour kind help,

I will try to use a new configuration just treat the two A atoms separately.

About the first question: I?d like to use differentQmax to obtain the best reciprocal and direct space resolution. 

The program has some limits in data number, then(having high resolution diffraction data) I have to use a low Qmax to maintainsmall 2theta steps. In my case it is not possible to use higher 2theta steps (Ihave already tried) because this causes peak shifts. This, obviously,influences the direct resolution in my PDF .

Best Regards

Il 11/09/15 09:24, helen.playford at stfc.ac.uk ha scritto:
> 
> Hi Giorgia,
> 
> For (1) it's theoretically possible, but not a good idea as the F(Q) and G(r) datasets should be directly related to each other. Can you tell us why you are wanting to do this?
> 
> For (2) this shouldn't be a problem, you just need to put Atom A in twice (the program won't care if your atom list goes Fe Fe O, for example, it will just treat the two Fe atoms separately). How are you making your configurations at the moment? 
> 
> Once you have one with two different Atom A sites you can then apply whichever constraints you need to either of them. Hope that makes sense!
> 
> Best wishes,
> Helen
> 
> -----Original Message-----
> From: rmcprofile-users 
> [mailto:rmcprofile-users-bounces at rmcprofile.org] 
> <rmcprofile-users-bounces at rmcprofile.org]> On Behalf Of Giorgia 
> Confalonieri
> Sent: 07 September 2015 09:24
> To: rmcprofile-users at rmcprofile.org
> Subject: [RMCProfile-users] (no subject)
> 
> 
> Hieverybody
> 
> I'd like toask you some information: 
> 
> 1) 1) Is it possible to use different max qQ Qmax for diffraction data andg(r), maybe specifying in .dat file? 
> 
> 2) 2) I have the same atom distributed indifferent crystallographic sites, it is possible to move just a part of these? Letme explain: I have some Atoms A "linked" to Atoms B and some Atoms A "linked"to Atoms C, I'd like to use different constraints for the two group A. How can Ido? 
> 
> Thank you
> Giorgia
> 
> ****************
> Per destinare il 5x1000 all'Universita' degli Studi di Milano: indicare nella dichiarazione dei redditi il codice fiscale 80012650158.
> 
> http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&ut
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--
Giorgia Confalonieri
PhD Student
Dept.: Scienze della Terra
Universit? degli Studi di Milano

email: giorgia.confalonieri at unimi.it
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