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Re: [sdpd] Help on ITO input file boundary
Dear Xia Changtai
As Armel has indicated, you seem to be using ITO12 data formats with
a later ITO version, possibly ITO13.
The most recent version of ITO is actually ITO15, but Jan Visser
tells me that the changes after ITO12 are primarily cosmetic, and
concern the user interface rather than the core logic. Thus there
is probably nothing very important to be gained by using a version
later than ITO12 (the version currently used within Crysfire).
Data that is available in text form like yours can very easily be
pasted into Crysfire via the CRYS OB command (see Lachlan
Cranswick's web tutorial at the URL below).
Crysfire is distributed free for non-profit use from the CCP14
website at Daresbury, where you will find tutorial examples and
instructions for downloading the code :
http://www.ccp14.ac.uk/tutorial/crys/
Direct downloads (as a 2.2MB zipfile) can be made from:
http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/
or
http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/
As an example, I have converted your ITO data to a CRYS dataset,
suitable for use with Crysfire.
Although basically well measured, using self-calibration, it appears
to benefit from a small 2Theta zero correction (Z2Theta = -0.007
degrees -perhaps more correctly described as a specimen-displacement
correction with ratio T = -S/R = 0.00006).
This Z2Theta correction has been incorporated in the dataset shown
below, which you can copy and paste (e.g. via WordPad) into an file
named XIA-Y2O3.CDT (make sure that the .CDT extension is used, and
that it does not get .doc or .txt appended - rename it afterwards if
necessary to enforce this).
Once you have your data as a CRYS dataset, Crysfire can load it and
then run any of the 8 indexing programs that it supports.
In this case, a quick look suggests that your data may be explained
best by a body-centred cubic cell with a = 10.6011A, V = 1191.381A3
and M20 =378 (these figures are according to TAUP).
This volume is 8 times that of the equivalent 148.93A3 orthorhombic
and monoclinic cells which are also found by TAUP and several of the
other programs - when you have a high-symmetry cell there will also
be a number of lower-symmetry settings like these.
Best wishes
Robin Shirley
------------------------- CRYS dataset ---------------------------
"CRYS v9.34d dataset, saved as XIA-Y2O3 on 05Jul00 at 17:57:28"
"CPD-Y2O3, Xia Changtai sdpd 3Jul00 40-lines, Z2Th-.00723"
"For CRYS versions prior to v9.30, delete these first 3 lines"
"XIA-Y2O3",40,0,0,0,0,1.540598,-7.229288160226636D-03,1,"P"
534.0886815932889,0,0,0,20.516,0 1067.80428746572,0,0,0,29.165,0
1423.631441251562,0,0,0,33.8,0 1601.714504221315,0,0,0,35.919,0
1779.176727065517,0,0,0,37.928,0 1957.642300884151,0,0,0,39.861,0
2313.726623499463,0,0,0,43.503,0 2669.323745117962,0,0,0,46.911,0
2847.561606701776,0,0,0,48.549,0 3025.841839015893,0,0,0,50.147,0
3381.188226703762,0,0,0,53.227,0 3560.070033929946,0,0,0,54.731,0
3737.049319830692,0,0,0,56.192,0 3915.214192255883,0,0,0,57.638,0
4092.972455496564,0,0,0,59.058,0 4271.217150049713,0,0,0,60.461,0
4448.711615656021,0,0,0,61.839,0 4627.194106027134,0,0,0,63.207,0
4805.053438205625,0,0,0,64.554,0 4982.363824265137,0,0,0,65.882,0
5516.17518642873,0,0,0,69.802,0 5694.527479030748,0,0,0,71.089,0
5872.295989320122,0,0,0,72.362,0 6049.914304907778,0,0,0,73.625,0
6228.971396878076,0,0,0,74.89,0 6405.387242363635,0,0,0,76.129,0
6583.752777333639,0,0,0,77.375,0 6761.115535897868,0,0,0,78.608,0
7117.491186756967,0,0,0,81.07,0 7474.091627291332,0,0,0,83.517,0
7651.692760404979,0,0,0,84.731,0 8007.85874391737,0,0,0,87.159,0
8363.011734063758,0,0,0,89.575,0 8540.964207646555,0,0,0,90.785,0
8718.865668766868,0,0,0,91.995,0 8897.958355286697,0,0,0,93.214,0
9251.763639367494,0,0,0,95.627,0 9607.309288486034,0,0,0,98.062,0
9786.572286262237,0,0,0,99.295,0 10142.26223148616,0,0,0,101.755,0
------------------------------------------------------------
> To: <sdpd...@egroups.com>
> From: "XIA Changtai" <cxia...@cec.uchile.cl>
> Date: Mon, 3 Jul 2000 19:28:44 -0400
> Reply-to: sdpd...@egroups.com
> Subject: [sdpd] Help on ITO input file
> boundary="----=_NextPart_000_0030_01BFE524.E72F18B0"
> Hi, Dear Friends,
>
> I'm trying to use ITO for indexing. I'm having problem in input
> file. Thank you for helping me out!
>
> My input file was:
> CPD-Y2O3.DAT
> 9009 1 1 1 1.540598 4.0
> 0.000
> 20.516
> 29.165
> 33.800
> 35.919
> 37.928
> 39.861
> 43.503
> 46.911
> 48.549
> 50.147
> 53.227
> 54.731
> 56.192
> 57.638
> 59.058
> 60.461
> 61.839
> 63.207
> 64.554
> 65.882
> 69.802
> 71.089
> 72.362
> 73.625
> 74.890
> 76.129
> 77.375
> 78.608
> 81.070
> 83.517
> 84.731
> 87.159
> 89.575
> 90.785
> 91.995
> 93.214
> 95.627
> 98.062
> 99.295
> 101.755
> 0.00
> END
>
>
> The result I got for Q-value was:
> THE INPUT LEADS TO THE FOLLOWING Q-VALUES
> 4.0 534.5 1068.3 1424.2 1602.4 1779.8 1958.3 2314.5 2670.1 2848.4
> 3026.7 3382.1 3561.0 3738.0 3916.2 4093.9 4272.2 4449.7 4628.2 4806.1
> 4983.4 5517.2 5695.6 5873.4 6051.0 6230.1 6406.5 6584.9 6762.2 7118.6
> 7475.2 7652.8 8009.0 8364.2 8542.1 8720.0 8899.1 9252.9 9608.5 9787.7
>
> OBS. It seems that a d=50 datum has been impose on my data. But I cannot eliminate the problem. Could you help me out?
>
> Thank you!
>
> Sincerely Yours,
>
> XIA Changtai
> Universidad de Chile
> Departamento de Fisica
> Av. Blanco Encalada 2008
> Casilla 487-3
> Santiago-CHILE
> cxia...@cec.uchile.cl