Analysing ASCII Rietveld files can be a can of worms
and it can often be easier just finding a kosher
input file to use as a template and starting from
scratch.
With the latest Fullprof distribution, there is the
rutana.pcr file with rutile and anatase that can be
used as a guide; though refining on atomic parameters
as it does in the example file might not be the
thing to do for your data. Plus I would increase the
number of "Wdt" half-widths.
Where were the structures obtained from?
----
One of the more obvious problems (assuming these
parameters have been based around refined data and
the structure is correct) (?):
It looks like you may have to reset the Width - U V W = 0 0 0.03 (?)
and start again by releasing W and the Shape. Unless I am
misreading things there is no shape parameter being
refined(?) (to the right of the scale parameter)
Then, based on the range of the data, release V, then
possibly release U. But if U does not seem to be
improving the fit significantly, set it to zero and fix
it as the Shape, V, and W may be able to fit the entire
pattern for you.
Also, the 4th background parameter has a value but
is not being refined - which could be upsetting the
background fitting(?)
You may need to set more half-widths
for the peak profiling. Somewhere between 5 to 15
could be appropriate using the Graphics in Winplotr
as a guide to tell you if the tails of the peaks are
being appropriately fitted.
I don't guarantee the following web files are free of
errors but there are some template files for lab
XRD at:
http://www.ccp14.ac.uk/tutorial/fullprof/
----
Also, what verson of Fullprof is being used as by default(?)
the Fullprof generated pcr file, puts titles above all the
parameters and codewords that can make things much easier
to understand.
Latest version is Fullprof98 and latest update was dated
16th of Feb 1999.
ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullp/
----
Corrections to the above appreciated.
Lachlan.
> I am using fullprof for quant analysis. I can't get the calculated =
> pattern correct for Rutile and Anatase. I include my pcr files.=20
> =20
> Is there someone that can help me?
> =20
> Thanks for the help in advance.
> Regards Jack
>
>
> RIETVELD REFINEMENT: TiO2 Rut =20
> 2 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0
> 1.540500 1.544300 0.5000 1.0000 3.0000 0.8000 0.0000 30.00 =
> 0.0000
> 1 0.30 0.80 0.80 0.80 0.80 20.00 0.05 79.99 0.000 =
> 0.000
> 0 !Number of refined parameters
> -0.1511 21.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
> 50.918 -1.9090 0.62550E-01-0.51847E-03 0.00000 0.00000 =20
> 31.000 41.000 51.000 0.000 0.000 0.000
> TiO =20
> 2 0 0 1.0 0.0 0.0 0 0 0 0 0 159.79 0 5 0
> I 4 (1)/amd <-- Space group symbol
> Ti1 TI 0.00000 0.00000 0.00000 0.00000 0.50000 0 0
> 0.00 0.00 0.00 0.00 0.00
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
> 0.00 0.00 0.00 0.00 0.00 0.00
> O1 O 0.00000 0.00000 0.20000 0.00000 1.00000 0 0
> 0.00 0.00 0.00 0.00 0.00
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
> 0.00 0.00 0.00 0.00 0.00 0.00
> 0.29487E-03 0.0000 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov =
> Strain
> 11.00000 0.00 0.00 0.00 0.00 0.00
> 12.84630-7.19294 1.36997 0.0000 0.0000 0.0000 0.0000 0 U V W X Y =
> Siz12
> 100.50 110.50 120.50 0.00 0.00 0.00 0.00
> 3.784500 3.784500 3.784500 90.000000 90.000000 90.000000 Cell =
> params
> 80.50000 80.50000 90.50000 0.00000 0.50000 0.00000
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 O2 A-symtry =
> Params
> 0.00 0.00 0.00 0.00 0.00 0.00
>
> RIETVELD REFINEMENT: TiO2 Rut =20
> 2 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0
> 1.540500 1.544300 0.5000 1.0000 3.0000 0.8000 0.0000 30.00 =
> 0.0000
> 1 0.30 0.80 0.80 0.80 0.80 20.00 0.05 79.99 0.000 =
> 0.000
> 0 !Number of refined parameters
> -0.1511 21.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
> 50.918 -1.9090 0.62550E-01-0.51847E-03 0.00000 0.00000 =20
> 31.000 41.000 51.000 0.000 0.000 0.000
> TiO rutile =20
> 2 0 0 1.0 0.0 0.0 0 0 0 0 0 159.79 0 5 0
> P 4 2/mnm <-- Space group symbol
> Ti1 TI 0.00000 0.00000 0.00000 0.00000 0.50000 0 0
> 0.00 0.00 0.00 0.00 0.00
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
> 0.00 0.00 0.00 0.00 0.00 0.00
> O1 O 0.30530 0.30530 0.00000 0.00000 1.00000 0 0
> 0.00 0.00 0.00 0.00 0.00
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
> 0.00 0.00 0.00 0.00 0.00 0.00
> 0.29487E-03 0.0000 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov =
> Strain
> 11.00000 0.00 0.00 0.00 0.00 0.00
> 12.84630-7.19294 1.36997 0.0000 0.0000 0.0000 0.0000 0 U V W X Y =
> Siz12
> 100.50 110.50 120.50 0.00 0.00 0.00 0.00
> 4.573700 4.573700 2.958100 90.000000 90.000000 90.000000 Cell =
> params
> 80.50000 80.50000 90.50000 0.00000 0.50000 0.00000
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 O2 A-symtry =
> Params
> 0.00 0.00 0.00 0.00 0.00 0.00
>
> ------=_NextPart_000
>
--
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14
NEW CCP14 Web Domain (Under heavy construction):
http://www.ccp14.ac.uk
