Dear all,
I don't know how useful this might be. Sometimes when I am close to the
solution
for powder I pump out a hkl file and then stick that into a Shelx input
file and
run under WinGX. There you can use mapview and the reciprocal space search as
you would ordinarily do for single crystals solution/refinement.
There are the obvious limitations with this - powder/single crystal;
neutron/X-ray. It might just shed some light. Mapview is very pretty and easy
to use. I can't remember off the top of my head, you might need to run the
small program FOUE at some point.
Regards
William Bisson
--------------
Webmaster and Administrator - CCP14
http://www.ccp14.ac.uk
Quoting Telepeni Irvin <[EMAIL PROTECTED]>:
Dear Brian,=20
Thanks for your reply, that must be the explanation, but I am not quite sur=
e of how to filter these sites from those of interest (since I dont know wh=
ere they are)? I could just try all of them but I am sure that's not the id=
eal method.=20
Best regards,
Irvin
-----Original Message-----
From: Brian H. Toby [mailto:[EMAIL PROTECTED]
Sent: Thu 22/11/2007 14:36
To: [email protected]
Subject: Re: Difference Fourier Map/GSAS
=20
Are you sure that you are not looking at parts of the unit cell that=20=20
are symmetry-equivalent to the peaks found in FORSRH? You can also=20=20
use the FORPLOT program to make 2-D plots to confirm that what FOX=20=20
(or equivalently DRAWxtl) shows agrees with the internal GSAS=20=20
representation.
Brian
On Nov 22, 2007, at 8:19 AM, Telepeni Irvin wrote:
Hi Vincent,
I meant:
(2) that the positions of your Fourier difference peaks are not the=20=20
ones you
see by looking a the 3D Fourier difference map (exported from gsas)=20=20
in Fox ?
I guess I am using the latest version of both since I reinstalled=20=20
everything just to make I was missing something important.
Even when I put D where GSAS thinks it should be (and where I hope=20=20
it should be as well), then it turns out that this site or those=20=20
sites are hardly occupied (and they are those to be supposingly=20=20
where the scattering is from).
Cheers
Irvin
This message has been checked for viruses but the contents of an=20=20
attachment may still contain software viruses, which could damage=20=20
your computer system: you are advised to perform your own checks.=20=20
Email communications with the University of Nottingham may be=20=20
monitored as permitted by UK legislation.
********************************************************************
Brian H. Toby, Ph.D. office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003 work cell: 630-327-8426
Argonne National Laboratory secretary (Marija): 630-252-5453
Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov
********************************************************************
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University of Nottingham may be monitored as permitted by UK legislation.
