I have used GSAS with unit cells as large as 25 A on a side. I do not
believe there is any limitation in cell dimensions. I would guess
that this is a "user error" (the most common reason for an error from
POWPREF is an error from the previous cycle of GENLES). If you really
believe that you have encountered a bug, report it to Bob with enough
information so he can track it down.
Brian
On Nov 12, 2008, at 2:10 AM, Jae-Ho Chung wrote:
Dear all,
I am trying to use GSAS to do Rietveld refinement of the pulsed
spallation neutron diffraction data. I just found that an error
should occur in powpref when I tried to use unit cells of the size
approximately 16.5 Angstrom or larger. Unfortunately, the unit cell
I need to use slightly larger than 17 Angstrom. Is this an
intrinsic limitation of GSAS? Is there a way to get around it?
Thank you very much.
Jae-Ho
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Jae-Ho Chung, Assistant Professor
Department of Physics, Korea University
Anam-dong 5, Seongbook-gu
Seoul 136-713, Rep. of Korea
tel.) +82-2-3290-3116
fax.) +82-2-927-3292
web.) http://scattering.korea.ac.kr
***********************************************
********************************************************************
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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