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yuanzilee23至尊木虫 (著名写手)
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[交流]
GSAS求教
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用GSAS做晶体 structure refinement 是需要输入一个 POWDER instrument parameter file 是一个.prm的文件 请问这个文件是什么文件，怎么弄出来的 |
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xi2004
至尊木虫 (职业作家)
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yuanzilee23(金币+5,VIP+0):非常感谢
yuanzilee23(金币+5,VIP+0):非常感谢
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根据就是你的衍射仪的类型. 比如靶材, 几何构型 ( Bragg-Brentano powder diffractometer) 更多信息可参考GSAS手册, ccp14, 还有google. 比如: Re: Instument parameter file Brian H. Toby Thu, 18 Mar 2004 08:11:26 -0800 [EMAIL PROTECTED] wrote: > Please remove me from the mailing list-thank you I seem to provoke the above response every time I post to the list... Anyway, to the Inst parm subject, I suggest to GSAS users that they print out the e-mail message from Bob and staple it to the back of their well-worn GSAS manual. There is another way to do this in EXPGUI. There is a fairly new option (instedit on the Powder menu; also "edit file" on the "add new histogram" window) that can be used to create or modify instrument parameter files. The final result is the same: a [set of] customized .prm file[s] suited for your instrument setup. Brian "Von Dreele, Robert B." wrote: > In gsas\examples there is an iparm file (inst_xry.prm) that can be used for most any > Bragg-Brentano powder diffractometer. These instruments all perform more or less > equally independent of manufacturer with respect to the things of interest for > Rietveld refinement. If after doing a calibration with some sharp standard material > you think you ought to change some of the default parameters the following records > in the iparm file might be changed. > > INS 1 IRAD 3 > > This record determines the choice of standard wavelength for selecting f' and f" for > each atom type to be used in structure factor calculations. IRAD=3 is for CuKa > radiation. > > INS 1 ICONS 1.540500 1.544300 0.0 0 0.7 0 0.5 > > This record contains the Ka1 and Ka2 wavelengths, zero point, polarization & Ka2/Ka1 > ratio. If just using CuKa you may only need to change the polarization coefficient > (0.7 in this example). It can be refined for a standard with reasonably known atom > thermal motion parameters and a wide 2-theta scan. Align your diffractometer so > ZERO=0; any peak offsets you may see are due to sample displacement not zero offset. > > INS 1PRCF1 2 6 0.01 > INS 1PRCF11 2.000000E+00 -2.000000E+00 5.000000E+00 0.100000E+01 > INS 1PRCF12 0.100000E+01 0.000000E+00 > > These records select the default profile function and values. The GU, GV and GW > values are typical for most Bragg-Brentano diffractometers. Your sample will > probably broaden the lines (LX, LY, etc.) so much that any attempt to vary the > Gaussian coefficients will yield nonsense. > Look in the GSAS Manual for details of the formats of these records and do the > examples before you start on your own stuff. > Bob Von Dreele |
6楼2008-09-26 21:18:24
xi2004
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2楼2008-09-26 16:08:34
yuanzilee23
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3楼2008-09-26 16:15:34
xi2004
至尊木虫 (职业作家)
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你能看到\example吗? 可以到底下去看看有几个PRM. 我只用过inst_prm http://www.ccp14.ac.uk/solution/gsas/pprofile.htm http://www.ccp14.ac.uk/solution/gsas/lebail/index.html |
4楼2008-09-26 16:49:00
