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Date: Thu, 31 Dec 1998 11:11:16 +0100
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From: Armel Le Bail <[EMAIL PROTECTED]>
Subject: Re: PowderX-Software
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>Any (official) opinion by ccp14 on 'PowderX-Software' by Chong Deng which
pops
>up quite a bit lately in the newsgroup.
A new user personal opinion follows. For a job consisting in the
reflection angular position estimation, PowderX is just fine
(and can do much more). Below is the comparison of the=20
Socabim EVA3 and PowderX results consisting of background
subtraction, K alpha2 stripping, slight smoothing and second
derivative position extraction for Al2O3 NIST 1976 on the new
Bruker D8 diffractometer (minimal FWHM ~0.04 2-theta degrees).
Here are the cell parameters refinements by ERACEL:
EVA3 :
NIST 1976 - Bruker - November 1998 - EVA3 - smooth
---------------------------------------------------------------
ZERO A B C ALPHA BETA GAMMA
.000 4.7588 4.7588 12.9930 90.000 90.000 120.000
.000 .0000 .0000 .0001 .000 .000 .000
H K L TH(OBS) TH-ZERO TH(CALC) DIFF.
0 1 2 12.787 12.787 12.788 .000
1 0 4 17.574 17.575 17.574 .001
1 1 0 18.889 18.889 18.888 .001
1 1 3 21.677 21.677 21.676 .001
0 2 4 26.274 26.275 26.275 .000
1 1 6 28.747 28.748 28.748 .000
0 1 8 30.649 30.649 30.649 .000
2 1 4 33.258 33.259 33.259 .000
0 3 0 34.105 34.106 34.105 .001
1 0 10 38.433 38.433 38.434 .000
2 2 0 40.349 40.349 40.350 .000
0 2 10 44.494 44.494 44.496 -.001
0 0 12 45.349 45.350 45.350 .000
1 3 4 45.594 45.594 45.594 .001
2 2 6 47.622 47.622 47.623 -.001
3 1 8 55.492 55.492 55.493 .000
3 2 4 58.049 58.049 58.049 .000
0 1 14 58.294 58.295 58.295 .000
1 4 0 58.924 58.924 58.926 -.001
1 3 10 63.838 63.838 63.838 .001
3 0 12 64.935 64.935 64.934 .001
2 0 14 65.543 65.543 65.543 -.001
PowderX :
NIST 1976 - Bruker - October 1998 data from PowderX -smooth
---------------------------------------------------------------
ZERO A B C ALPHA BETA GAMMA
.001 4.7589 4.7589 12.9930 90.000 90.000 120.000
.000 .0001 .0001 .0001 .000 .000 .000
H K L TH(OBS) TH-ZERO TH(CALC) DIFF.
0 1 2 12.790 12.788 12.788 .001
1 0 4 17.576 17.575 17.574 .001
1 1 0 18.890 18.889 18.888 .001
1 1 3 21.678 21.677 21.676 .001
0 2 4 26.276 26.275 26.275 .000
1 1 6 28.749 28.747 28.748 -.001
0 1 8 30.649 30.648 30.649 -.001
2 1 4 33.258 33.257 33.258 -.001
0 3 0 34.105 34.104 34.104 .000
1 0 10 38.433 38.432 38.433 -.001
2 2 0 40.349 40.348 40.349 .000
0 2 10 44.495 44.494 44.495 -.001
0 0 12 45.350 45.349 45.350 .000
1 3 4 45.595 45.593 45.593 .001
2 2 6 47.621 47.620 47.622 -.002
3 1 8 55.492 55.490 55.491 -.001
3 2 4 58.049 58.048 58.048 .001
0 1 14 58.296 58.294 58.294 .000
1 4 0 58.924 58.923 58.924 .000
1 3 10 63.839 63.837 63.836 .002
3 0 12 64.934 64.932 64.932 .000
2 0 14 65.544 65.543 65.542 .001
The results are quite similar and satisfying.
The difference is that PowderX is installed on my desk computer and
that EVA3 is not. This is a sufficiently good reason for using PowderX.
Thanks to Cheng DONG !
Armel Le Bail - Universit=E9 du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/
