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[sdpd] hi,help with my result of fullprof
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- Subject: [sdpd] hi,help with my result of fullprof
- From: "daxuliu" <daxuliu...@yahoo.com>
- Date: Fri, 01 Jul 2011 09:00:40 -0000
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<p>hello, dear all,<br>
I'm very interesting in Rietveld, and I just begin studying how to refine the mineral structure. The following is an example of my result by Fullprof:<br>
<br>
**********************************************************<br>
** PROGRAM FullProf.2k (Version 4.80 - Jan2010-ILL JRC) **<br>
**********************************************************<br>
M U L T I -- P A T T E R N <br>
Rietveld, Profile Matching & Integrated Intensity<br>
Refinement of X-ray and/or Neutron Data<br>
<br>
Date: 01/07/2011 Time: 16:44:57.568 <br>
<br>
=> PCR file code: 201601<br>
=> DAT file code: 201601.dat -> Relative contribution: 1.0000 <br>
=> Title: microcline<br>
<br>
==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1<br>
<br>
=> Global Refinement of X-ray powder diffraction data <br>
=> Global Refinement of X-ray powder diffraction data <br>
Bragg-Brentano or Debye-Scherrer geometry<br>
=> The 5th default profile function was selected<br>
<br>
=> Data supplied in free format for pattern: 1<br>
=> Wavelengths: 1.54056 1.54439<br>
=> Cos(Monochromator angle)= 0.7998<br>
=> Absorption correction (AC), muR-eff = 0.0000<br>
=> Base of peaks: 2.0*HW* 8.00<br>
==> Angular range, step and number of points:<br>
2Thmin: 10.000000 2Thmax: 140.000000 Step: 0.020000 No. of points: 6501<br>
=>-------> Pattern# 1<br>
=> Crystal Structure Refinement for phase: 1<br>
=> Scor: 4.5649<br>
<br>
==> RESULTS OF REFINEMENT:<br>
<br>
=> No. of fitted parameters: 58<br>
<br>
----------------------------------------------------------<br>
=> Phase No. 1 microcline C -1 <br>
----------------------------------------------------------<br>
<br>
=> No. of reflections for pattern#: 1: 2878/2<br>
<br>
==> ATOM PARAMETERS:<br>
<br>
Name x sx y sy z sz B sB occ. socc. Mult<br>
<br>
K1 0.28427( 95) 0.99455( 72) 0.15363( 59) 0.000( 0) 1.000( 0) 4<br>
Al1 0.01826( 160) 0.17637( 101) 0.21612( 97) 0.000( 0) 0.969( 0) 4<br>
Si1 0.01826( 160) 0.17637( 101) 0.21612( 97) 0.000( 0) 0.031( 0) 4<br>
Si2 0.01244( 150) 0.82269( 106) 0.23145( 112) 0.000( 0) 1.000( 0) 4<br>
Al2 0.70334( 151) 0.13176( 119) 0.33702( 101) 0.000( 0) 0.015( 0) 4<br>
Si3 0.70334( 151) 0.13176( 119) 0.33702( 101) 0.000( 0) 0.985( 0) 4<br>
Al3 0.71597( 150) 0.88008( 101) 0.35742( 99) 0.000( 0) 0.015( 0) 4<br>
Si4 0.71597( 150) 0.88008( 101) 0.35742( 99) 0.000( 0) 0.985( 0) 4<br>
O1 0.02117( 233) 0.15863( 191) 0.96723( 200) 0.000( 0) 1.000( 0) 4<br>
O2 0.65159( 263) -0.00519( 194) 0.27025( 176) 0.000( 0) 1.000( 0) 4<br>
O3 0.82031( 265) 0.13478( 169) 0.22088( 210) 0.000( 0) 1.000( 0) 4<br>
O4 0.82974( 267) 0.85981( 172) 0.23951( 216) 0.000( 0) 1.000( 0) 4<br>
O5 0.02823( 274) 0.30177( 202) 0.24878( 199) 0.000( 0) 1.000( 0) 4<br>
O6 0.03655( 277) 0.70515( 202) 0.26574( 204) 0.000( 0) 1.000( 0) 4<br>
O7 0.16954( 246) 0.13307( 164) 0.38606( 199) 0.000( 0) 1.000( 0) 4<br>
O8 0.19288( 253) 0.87504( 183) 0.39937( 217) 0.000( 0) 1.000( 0) 4<br>
<br>
=> Anisotropic Betas*1E04<br>
<br>
Name B11 B22 B33 B12 B13 B23 <br>
sB11 sB22 sB33 sB12 sB13 sB23 <br>
<br>
K1 39.6 27.8 99.7 5.1 19.7 -4.5<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Al1 27.0 9.9 23.9 1.6 16.6 0.2<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Si1 27.0 9.9 23.9 1.6 16.6 0.2<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Si2 25.0 10.9 22.5 5.7 14.2 0.7<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Al2 22.6 8.0 27.1 1.4 16.6 -0.9<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Si3 22.6 8.0 27.1 1.4 16.6 -0.9<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Al3 23.3 8.4 29.0 4.6 9.5 -0.7<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
Si4 23.3 8.4 29.0 4.6 9.5 -0.7<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O1 53.9 18.5 20.6 7.9 15.8 -0.7<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O2 33.9 9.3 49.6 2.2 3.6 -0.9<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O3 41.9 25.5 66.9 -4.6 36.3 -6.1<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O4 41.9 24.5 75.8 13.3 38.7 -0.2<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O5 25.6 13.5 65.0 0.4 5.5 -7.0<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O6 29.9 12.6 72.5 8.1 19.3 4.5<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O7 47.6 19.6 32.3 5.3 4.7 -4.7<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
O8 50.9 15.6 34.6 -4.0 1.2 -0.7<br>
0.0 0.0 0.0 0.0 0.0 0.0<br>
<br>
==> PROFILE PARAMETERS FOR PATTERN# 1<br>
<br>
=> Cell parameters :<br>
8.58790 0.00084<br>
12.95816 0.00134<br>
7.21272 0.00059<br>
90.51478 0.00623<br>
115.98489 0.00417<br>
87.98952 0.00695<br>
<br>
=> overall scale factor : 0.000397279 0.000003102<br>
=> Eta(p-v) or m(p-vii) : -0.03468 0.00000<br>
=> Overall tem. factor : 0.00000 0.00000<br>
=> Halfwidth parameters : 0.46970 0.04115<br>
-0.22334 0.02472<br>
0.05150 0.00383<br>
=> Preferred orientation: 0.60409 0.00246<br>
0.00000 0.00000<br>
=> Asymmetry parameters : -0.04971 0.01490<br>
0.01334 0.00250<br>
0.00000 0.00000<br>
0.00000 0.00000<br>
=> X and y parameters : 0.01714 0.00039<br>
0.00000 0.00000<br>
=> Strain parameters : 0.00000 0.00000<br>
0.00000 0.00000<br>
0.00000 0.00000<br>
=> Size parameters (G,L): 0.00000 0.00000<br>
0.00000 0.00000<br>
<br>
==> GLOBAL PARAMETERS FOR PATTERN# 1<br>
<br>
=> Zero-point: -0.0534 0.0043<br>
=> Background Polynomial Parameters ==><br>
44.7809 0.864698 <br>
-37.7605 0.990520 <br>
16.5730 1.57755 <br>
-1.09980 0.529979 <br>
0.00000 0.00000 <br>
0.00000 0.00000 <br>
<br>
=> Cos( theta)-shift parameter : 0.0000 0.0000<br>
=> Sin(2theta)-shift parameter : 0.0000 0.0000<br>
<br>
==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1<br>
<br>
=> Cycle: 1 => MaxCycle:150<br>
=> N-P+C: 6442<br>
=> R-factors (not corrected for background) for Pattern: 1<br>
=> Rp: 16.8 Rwp: 21.4 Rexp: 8.07 Chi2: 7.01 L.S. refinement<br>
=> Conventional Rietveld R-factors for Pattern: 1<br>
=> Rp: 22.0 Rwp: 26.6 Rexp: 10.04 Chi2: 7.01 <br>
=> Deviance: 0.510E+05 Dev* : 7.902 <br>
=> DW-Stat.: 0.3163 DW-exp: 1.9410<br>
=> N-sigma of the GoF: 341.108<br>
<br>
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1<br>
<br>
=> N-P+C: 6294<br>
=> R-factors (not corrected for background) for Pattern: 1<br>
=> Rp: 16.6 Rwp: 21.2 Rexp: 8.03 Chi2: 6.95 L.S. refinement<br>
=> Conventional Rietveld R-factors for Pattern: 1<br>
=> Rp: 21.5 Rwp: 26.2 Rexp: 9.94 Chi2: 6.95 <br>
=> Deviance: 0.494E+05 Dev* : 7.829 <br>
=> DW-Stat.: 0.3264 DW-exp: 1.9406<br>
=> N-sigma of the GoF: 333.985<br>
<br>
=> Global user-weigthed Chi2 (Bragg contrib.): 7.18 <br>
<br>
-----------------------------------------------------<br>
BRAGG R-Factors and weight fractions for Pattern # 1<br>
-----------------------------------------------------<br>
<br>
=> Phase: 1<br>
=> Bragg R-factor: 13.5 Vol: 721.053( 0.118) Fract(%): 100.00( 1.10)<br>
=> Rf-factor= 6.57 ATZ: 1113.335 Brindley: 1.0000<br>
<br>
CPU Time: 14.675 seconds<br>
0.245 minutes<br>
<br>
=> Run finished at: Date: 01/07/2011 Time: 16:45:12.265 <br>
<br>
How can I improve the quality of the Refinement next? thanks all.<br>
<br>
</p>
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margin: 0 0 1em 0;
}
#ygrp-text tt {
font-size: 120%;
}
#ygrp-vital ul li:last-child {
border-right: none !important;
}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html>
<!-- end group email -->
</x-html>