source: Tutorials/CWInstDemo/FindProfParamCW.htm @ 5324

Last change on this file since 5324 was 5324, checked in by toby, 3 years ago

add "create inst parm" to tutorial
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731<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
732
733<div class=WordSection1>
734
735  <h1><span style='mso-bidi-font-family:"Times New Roman"'>
736  Create Instrument Parameter File: Determine Starting Profile from a
737  Standard<o:p></o:p></span></h1>
738
739<p class=MsoNormal><o:p>&nbsp;</o:p></p>
740
741  <p class=MsoNormal><BL>
742  <LI>A video version of the first two parts of this tutorial is
743available at <a
744  href="https://anl.box.com/v/FindProfParamCW"><b>https://anl.box.com/v/FindProfParamCW</b></a>
745 <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
746</BL></P><P></P>
747 
748
749<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
750
751<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
752to determine approximate instrument profile parameters by a quick peak fit to a
753  sample with a lab diffractometer. Then in step 3.4 a new instrument
754  parameter file is created allowing these parameters to be used as
755  the starting point with other datasets.
756  Ideally, one should use a material or mixture
757of materials that has peaks over the entire range where you collect data and
758use a material(s) that have negligible sample broadening (from crystallite size
759or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards
760(SRM 660, 660a and 660b) are good choices for this, as they have very little
761sample broadening and a relatively small number of peaks but over a wide angular
762range, although it would be good to have peaks starting somewhat lower in
7632theta. <o:p></o:p></span></p>
764
765<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
766
767<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
768style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
769is highly recommended to collect reference data to a much higher 2theta angle
770than here. What is done in this part serves as an example, and is sufficient
771only if one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
772
773<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
774
775<p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new
776project in GSAS-II, either by starting the program fresh or using <b
777style='mso-bidi-font-weight:normal'>File/New Project</b>. <o:p></o:p></span></p>
778
779<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
780
781<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
7821: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
783
784<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
785
786<p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt;
787mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
788<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
789class=SpellE>Bruker</span> RAW file</b> to read </span><span style='font-size:
79014.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
791font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
792mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
793font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
794style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
795directory (download from <a
796href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
797After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
798
799<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
800
801<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8022: Select Default Instrument Parameters<o:p></o:p></span></h3>
803
804<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
805
806<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
807titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
808LaB6_Jan2018.raw Scan 1 (or Cancel for default)&quot; since we do not have a
809set of parameters to read, we must use a default set. <b style='mso-bidi-font-weight:
810normal'>Press Cancel</b>.<o:p></o:p></span></p>
811
812<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
813
814<p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span
815class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p>
816
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822 <v:formulas>
823  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
824  <v:f eqn="sum @0 1 0"/>
825  <v:f eqn="sum 0 0 @1"/>
826  <v:f eqn="prod @2 1 2"/>
827  <v:f eqn="prod @3 21600 pixelWidth"/>
828  <v:f eqn="prod @3 21600 pixelHeight"/>
829  <v:f eqn="sum @0 0 1"/>
830  <v:f eqn="prod @6 1 2"/>
831  <v:f eqn="prod @7 21600 pixelWidth"/>
832  <v:f eqn="sum @8 21600 0"/>
833  <v:f eqn="prod @7 21600 pixelHeight"/>
834  <v:f eqn="sum @10 21600 0"/>
835 </v:formulas>
836 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
837 <o:lock v:ext="edit" aspectratio="t"/>
838</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75"
839 style='width:390pt;height:207pt;visibility:visible'>
840 <v:imagedata src="FindProfParamCW_files/image001.png" o:title=""/>
841</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=209
842src="FindProfParamCW_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span><span
843style='font-size:14.0pt'><o:p></o:p></span></p>
844
845<p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight:
846normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data
847(which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b
848style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will
849appear as below.<o:p></o:p></span></p>
850
851<p class=MsoNormal><span style='font-size:14.0pt'><span
852style="mso-spacerun:yes">&nbsp;</span></span><span style='font-size:14.0pt;
853mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
854 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt;
855 visibility:visible'>
856 <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/>
857</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231
858src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span
859style='font-size:14.0pt'><o:p></o:p></span></p>
860
861<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
862
863<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
8643: Change Data Range</span></span><span style='font-size:14.0pt'>. <o:p></o:p></span></p>
865
866<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
867
868<p class=MsoNormal><span style='font-size:14.0pt'>Note that the data begins at
86910 degrees, but the first peak is above 21 degrees, we can simplify the
870background fitting by changing the data limits. <b style='mso-bidi-font-weight:
871normal'>Click on the Limits</b> data tree item, and either change the <span
872class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
873style='mso-bidi-font-weight:normal'>&quot;drag&quot; the green line to the
874right</b> to approximately 20 degrees. <o:p></o:p></span></p>
875
876<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
877mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027"
878 type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'>
879 <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/>
880</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224
881src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span
882style='font-size:14.0pt'><o:p></o:p></span></p>
883
884<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
885
886<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8874: Add Peaks to Fit<o:p></o:p></span></h3>
888
889<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
890
891<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
892style='mso-bidi-font-weight:normal'>click on the &quot;Peak List</b>&quot; data
893tree item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
894
895<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
896mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028"
897 type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'>
898 <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/>
899</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240
900src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span
901style='font-size:14.0pt'><o:p></o:p></span></p>
902
903<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
904
905<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
906style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
907mouse to any of the data points close to the <b style='mso-bidi-font-weight:
908normal'>top of the first peak and click </b>the left mouse button. A line will be
909drawn through the peak and the position will be added to the peak table and a
910line marking this is added to the plot, as below. <o:p></o:p></span></p>
911
912<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
913mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029"
914 type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'>
915 <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/>
916</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269
917src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span
918style='font-size:14.0pt'><o:p></o:p></span></p>
919
920<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
921
922<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
923style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
924style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
925wrong place <span class=GramE>it can be moved by &quot;dragging&quot; it with
926the mouse</span>, or use a right-click to delete it. Be careful to make sure
927two peaks are not entered in the same place by accident.<o:p></o:p></span></p>
928
929<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
930mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030"
931 type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'>
932 <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/>
933</v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253
934src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><o:p></o:p></span></p>
935
936<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
937mso-no-proof:yes'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p>
938
939<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
940mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031"
941 type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'>
942 <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/>
943</v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220
944src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span
945style='font-size:14.0pt'><o:p></o:p></span></p>
946
947<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
948
949<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9505: Refine Peak Areas<o:p></o:p></span></h3>
951
952<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
953
954<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
955intensities <span class=GramE>are flagged as to be varied</span>, but not any
956of the other parameters. It is wise to refine them all, but we want to make
957sure the parameters have a chance to converge one step at a time and we should
958start with only the intensities.<span style="mso-spacerun:yes">&nbsp;
959</span>Use the <b style='mso-bidi-font-weight:normal'>Peak Fitting/<span
960class=SpellE>Peakfit</span></b> menu item to perform a peak refinement. You
961will be asked for a name to save the project (enter a name such as <span
962class=SpellE>peakfit.gpx</span> and press Save). The peaks are then fit, here
963optimizing only the intensity values. The console window shows the details of
964the refinement:<o:p></o:p></span></p>
965
966<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
967
968<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
969mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032"
970 type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'>
971 <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/>
972</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180
973src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
974style='font-size:14.0pt'><o:p></o:p></span></p>
975
976<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is
977because the default peak parameters describe a peak shape that is significantly
978sharper than what is actually present for these data; the step size is actually
979fine. This warning will later go away, but if it did not this would indicate
980that it would be better to recollect the data with a step size decreased by a
981factor of 3-4. <o:p></o:p></span></p>
982
983<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
984
985<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9866: Refine peak areas and heights<o:p></o:p></span></h3>
987
988<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
989
990<p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b
991style='mso-bidi-font-weight:normal'>double click in the refine heading for the
992peak position</b> <span class=GramE>flags,</span> this will bring up a dialog
993that allows all peak positions to be varied. <o:p></o:p></span></p>
994
995<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
996mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033"
997 type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'>
998 <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/>
999</v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125
1000src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span
1001style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1002
1003<p class=MsoNormal><span style='font-size:14.0pt'>Select &quot;vary all&quot;
1004and press OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
1005
1006<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1007mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034"
1008 type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'>
1009 <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/>
1010</v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219
1011src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span
1012style='font-size:14.0pt'><o:p></o:p></span></p>
1013
1014<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1015normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start
1016peak refinement.<o:p></o:p></span></p>
1017
1018<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1019
1020<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves significantly,
1021as below, but further improvements are needed. <o:p></o:p></span></p>
1022
1023<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1024mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035"
1025 type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'>
1026 <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/>
1027</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189
1028src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span
1029style='font-size:14.0pt'><o:p></o:p></span></p>
1030
1031<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1032
1033<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10347: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
1035
1036<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1037
1038<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1039style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1040on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b>
1041(Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b>
1042(Lorentzian width) parameters so that all parameters can be refined. Use the <b
1043style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1044menu item to start peak refinement. The results in the console window are as
1045below.<span style="mso-spacerun:yes">&nbsp; </span>This is being done here just
1046to see how the individual peaks vary before we fit them with a parametric
1047equation. This step is not necessary, but provides a useful graphical reference
1048to look for any anomalous peaks that one might not want to use.<span
1049style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1050
1051<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1052
1053<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1054 id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'>
1055 <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/>
1056</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146
1057src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p>
1058
1059<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1060
1061<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10628: Add more Background terms<o:p></o:p></span></h3>
1063
1064<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1065
1066<p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature
1067(magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p>
1068
1069<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1070
1071<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1072 id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'>
1073 <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/>
1074</v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182
1075src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p>
1076
1077<p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see
1078below<span class=GramE>),</span> makes it clear that the background is not well
1079fit. Adding more background terms will fix this. <o:p></o:p></span></p>
1080
1081<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1082 id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'>
1083 <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/>
1084</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326
1085src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p>
1086
1087<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1088
1089<p class=MsoNormal><span style='font-size:14.0pt'>Select the <b
1090style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b
1091style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown
1092below. <o:p></o:p></span></p>
1093
1094<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1095 id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'>
1096 <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/>
1097</v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233
1098src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p>
1099
1100<p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b
1101style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b
1102style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1103menu item to perform a peak refinement. At this point it is instructive to
1104click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b>
1105data tree item to see a plot of peak widths:<o:p></o:p></span></p>
1106
1107<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1108 id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'>
1109 <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/>
1110</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376
1111src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p>
1112
1113<p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves
1114here are plots of the profile coefficients from the default instrument
1115parameters (which are unimportant here), but the fits for the individual peaks
1116are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with
1117Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their
1118convolution (total broadening) in blue. <o:p></o:p></span></p>
1119
1120<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1121
1122<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
11239: Refine Profile Parameters<o:p></o:p></span></h3>
1124
1125<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1126
1127<p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms
1128to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b
1129style='mso-bidi-font-weight:normal'>Gaussian U, V, &amp; W and Lorentzian X
1130&amp; Y</b> (note that Z, which provides constant broadening, independent of Q,
1131is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p>
1132
1133<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1134 id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'>
1135 <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/>
1136</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265
1137src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p>
1138
1139<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1140
1141<p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
1142values will be used to set the Gaussian peak widths for those peaks where sigma
1143is not being refined and likewise X, Y &amp; Z will be used to determine the Lorentzian
1144widths where gamma is not refined for that peak. If we had any peaks that were
1145not consistent with the width of the others, we might choose to continue to
1146refine their individual profile terms (sigma &amp; gamma), if that is done the
1147peaks varied individually would be excluded from the U, V, W, X &amp; Y
1148refinements. Here we will refine U, V, W, X &amp; Y against all peaks. To do
1149this, select the <b style='mso-bidi-font-weight:normal'>Peak List data</b> tree
1150item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
1151&amp; gamma</b> for all peaks by double-clicking on the refine column headers
1152for each and select &quot;N &#8211; vary none&quot; so that the table appears
1153as below:<o:p></o:p></span></p>
1154
1155<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1156 id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'>
1157 <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/>
1158</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209
1159src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p>
1160
1161<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1162
1163<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1164normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform
1165a peak refinement optimizing U, V, W, <span class=GramE>X</span> &amp; Y:<o:p></o:p></span></p>
1166
1167<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1168
1169<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1170 id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'>
1171 <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/>
1172</v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200
1173src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p>
1174
1175<p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma
1176values are now computed from U, V, &amp; W and X &amp; Y, respectively. The
1177difference curve shows very small deviations.<o:p></o:p></span></p>
1178
1179<p class=MsoNormal><span style='font-size:14.0pt'><span
1180style="mso-spacerun:yes">&nbsp;</span><!--[if gte vml 1]><v:shape id="_x0000_i1044"
1181 type="#_x0000_t75" style='width:460pt;height:323pt'>
1182 <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/>
1183</v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325
1184src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p>
1185
1186<p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is
1187also quite well fit now. <o:p></o:p></span></p>
1188
1189<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
119010: Save the Profile Parameters<o:p></o:p></span></h3>
1191
1192<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1193
1194<p class=MsoNormal><span style='font-size:14.0pt'>So that we can use these
1195profile terms as the starting point for a future refinement, <b
1196style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by
1197clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1198data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save
1199Profile</b> menu command. Give the file a name that will be helpful for future
1200use (&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1201style='mso-bidi-font-style:normal'>&gt;</i>20-70deg.instparm might be good) and
1202put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p>
1203
1204<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1205
1206<p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument
1207Parameters data tree item will show the peak widths from U, V, W, X &amp; Y,
1208and also the individual peak widths generated from those values (not very
1209useful). For a more useful plot we refining the individual peak widths
1210independently again, as shown in the next section. <o:p></o:p></span></p>
1211
1212<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
121311: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3>
1214
1215<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1216
1217<p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight:
1218normal'>stop refining U, V, W, <span class=GramE>X</span> &amp; Y</b> by
1219clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1220data tree item and turning the refinement flags off. <o:p></o:p></span></p>
1221
1222<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1223 id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'>
1224 <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/>
1225</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256
1226src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p>
1227
1228<p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight:
1229normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight:
1230normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all
1231individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p>
1232
1233<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1234 id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'>
1235 <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/>
1236</v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197
1237src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
1238
1239<p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span
1240style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak
1241Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak
1242refinement optimizing individual peak widths, as before. Returning to the <b
1243style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item
1244provides this plot:<o:p></o:p></span></p>
1245
1246<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1247
1248<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1249 id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'>
1250 <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/>
1251</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428
1252src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p>
1253
1254<p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and
1255points are as follows, where Lorentzian widths are shown in green, Gaussian
1256widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p>
1257
1258<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1259style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1260mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1261style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1262style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span
1263style='font-size:14.0pt'>: profile terms from original instrument parameter
1264file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X,
1265Y &amp; Z are zero, there is only Gaussian broadening and the total broadening
1266is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p>
1267
1268<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1269style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1270mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1271style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1272style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed
1273curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these
1274values are generated by U, V &amp; W and X, Y &amp; Z. Note that the broadening
1275from this instrument is significantly greater than the default</span> values. <o:p></o:p></span></p>
1276
1277<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1278style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1279mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1280style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1281style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs
1282(points):</span></b><span style='font-size:14.0pt'> these are the widths for
1283the individual reflections unconstrained. Note that they agree well with the
1284fitted curves (dashed lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1285
1286<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1287
1288<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1289style='font-size:14.0pt'>These profile terms are more than adequate for most
1290structural fitting problems, but it should be noted that these values are not sufficient
1291to obtain quantitative measurements of <span class=SpellE>microstrain</span>
1292and/or crystallite size. To obtain even better terms the instrument profile is
1293best determined by a Rietveld fit for (with a standard where <span
1294class=SpellE>microstrain</span> and size are known to be negligible or at least
1295have certified values) Those certified values should be set as input values and
1296not refined to allow U, V, W, X, and Y to be further refined. Ideally, in
1297addition to higher angle data, the sample would also have lower angle peaks and
1298SH/L can also be refined. <o:p></o:p></span></i></p>
1299
1300<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1301
1302<h1>Part 2: Test the Profile Parameters</h1>
1303
1304<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1305
1306<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
1307how well do these parameters fit the data? To test this, we can start a new
1308refinement using these parameters and see how well they do. <o:p></o:p></span></p>
1309
1310<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1311
1312<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
13132.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
1314
1315<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1316
1317<p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt;
1318mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1319File/New Project to create an empty project. You can say <span class=GramE>Yes</span>
1320to the prompt to save the current project (No would not hurt.) As before, <span
1321class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
1322class=SpellE>Bruker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
1323style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
132414.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
1325mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
1326font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
1327style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
1328directory (downloaded already from <a
1329href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1330After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
1331
1332<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1333
1334<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13352.2: Select New Instrument Parameters<o:p></o:p></span></h3>
1336
1337<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1338
1339<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
1340titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
1341LaB6_Jan2018.raw Scan 1 unlike before, we do have profile terms to read, from
1342the file created in Step 10, above. Select the file written before (such as
1343&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1344style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm
1345)</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span
1346style="mso-spacerun:yes">&nbsp; </span>Note that you may need to change the
1347file filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
1348<o:p></o:p></span></p>
1349
1350<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1351
1352<p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument
1353type is not saved, so go to the Sample Parameters data tree item for the new
1354histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer
1355type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight:
1356normal'>to Bragg-Brentano</b>.<o:p></o:p></span></p>
1357
1358<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1359
1360<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p>
1361
1362<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1363mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1048"
1364 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
1365 mso-wrap-style:square'>
1366 <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/>
1367</v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185
1368src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span
1369style='font-size:14.0pt'><o:p></o:p></span></p>
1370
1371<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1372
1373<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p>
1374
1375<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1376mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1049"
1377 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
1378 mso-wrap-style:square'>
1379 <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/>
1380</v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85
1381src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span
1382style='font-size:14.0pt'><o:p></o:p></span></p>
1383
1384<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13852.3: Add Phase<o:p></o:p></span></h3>
1386
1387<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1388
1389<p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span
1390class=GramE>LaB6,</span> since this is a simple material we will input this by
1391hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use
1392Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight:
1393normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b
1394style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p>
1395
1396<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1397
1398<p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to
1399be edited on the new phase's General tab. <b style='mso-bidi-font-weight:normal'>Click
1400on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
1401normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes
1402&#8211; though in this case since this is a standard setting, omitting the
1403spaces works too. <span class=GramE>The space group symmetry information is
1404displayed</span>, <span class=GramE><b style='mso-bidi-font-weight:normal'>click
1405OK</b></span>. <o:p></o:p></span></p>
1406
1407<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1408mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1050"
1409 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
1410 mso-wrap-style:square'>
1411 <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/>
1412</v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248
1413src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span
1414style='font-size:14.0pt'><o:p></o:p></span></p>
1415
1416<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1417
1418<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1419style='font-size:14.0pt'>Change the lattice constant</span></b><span
1420style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from
14211.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM
1422660b)<o:p></o:p></span></p>
1423
1424<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1425style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1426 id="Picture_x0020_38" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
1427 height:135pt;visibility:visible;mso-wrap-style:square'>
1428 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
1429</v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137
1430src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1431style='font-size:14.0pt'><o:p></o:p></span></p>
1432
1433<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1434
1435<p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the
1436phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b
1437style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight:
1438normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is
1439included in the table.<o:p></o:p></span></p>
1440
1441<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1442mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052"
1443 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
1444 mso-wrap-style:square'>
1445 <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/>
1446</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73
1447src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span
1448style='font-size:14.0pt'><o:p></o:p></span></p>
1449
1450<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1451style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1452on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which
1453opens a periodic table window. Click on the <b style='mso-bidi-font-weight:
1454normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p>
1455
1456<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1457mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1053"
1458 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
1459 mso-wrap-style:square'>
1460 <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/>
1461</v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108
1462src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span
1463style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1464
1465<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1466style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'>
1467(neutral atoms are usually preferred) from that pull-down and the period table
1468window closes. This atom is located at position 0,0,0 so no further editing is
1469needed. For completeness add the second by using the <b style='mso-bidi-font-weight:
1470normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
1471insert an atom. For the second atom, change the type to boron by <b
1472style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
1473style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
1474only choice) from the pull-down. The coordinates for this atom are
14750.1975,0.5,0.5 so the x, y and z values must be edited.<o:p></o:p></span></p>
1476
1477<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1478mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1054"
1479 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
1480 mso-wrap-style:square'>
1481 <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/>
1482</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58
1483src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span
1484style='font-size:14.0pt'><o:p></o:p></span></p>
1485
1486<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site
1487multiplicities indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>,
1488as is expected.<o:p></o:p></span></p>
1489
1490<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1491
1492<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
14932.4: Link Histogram and Phase<o:p></o:p></span></h3>
1494
1495<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1496
1497<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1498style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
1499<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that
1500there are no associated histograms:<o:p></o:p></span></p>
1501
1502<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1503mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1055"
1504 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
1505 mso-wrap-style:square'>
1506 <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/>
1507</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127
1508src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1509style='font-size:14.0pt'><o:p></o:p></span></p>
1510
1511<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1512
1513<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1514normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
1515normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
1516OK</b>.<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1517
1518<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1519mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1056"
1520 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
1521 mso-wrap-style:square'>
1522 <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/>
1523</v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192
1524src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1525style='font-size:14.0pt'><o:p></o:p></span></p>
1526
1527<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
1528of the new parameters added here:<o:p></o:p></span></p>
1529
1530<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1531mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1057"
1532 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
1533 mso-wrap-style:square'>
1534 <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/>
1535</v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270
1536src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![endif]></span><span
1537style='font-size:14.0pt'><o:p></o:p></span></p>
1538
1539<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1540
1541<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
15422.5: Refine Histogram Parameters<o:p></o:p></span></h3>
1543
1544<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1545
1546<p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few
1547histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits
1548change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in
1549step 3. <o:p></o:p></span></p>
1550
1551<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1552mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1058"
1553 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
1554 mso-wrap-style:square'>
1555 <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/>
1556</v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97
1557src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1558style='font-size:14.0pt'><o:p></o:p></span></p>
1559
1560<p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b
1561style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span
1562class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span
1563class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b
1564style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p>
1565
1566<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1567mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059"
1568 type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible;
1569 mso-wrap-style:square'>
1570 <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/>
1571</v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111
1572src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1573style='font-size:14.0pt'><o:p></o:p></span></p>
1574
1575<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1576
1577<p class=MsoNormal><span style='font-size:14.0pt'>Note that the refinement flag
1578is on by default. We will <u>not refine</u> any of the Instrument parameters
1579but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
1580factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample
1581Parameters</b>.<o:p></o:p></span></p>
1582
1583<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1584mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1060"
1585 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
1586 mso-wrap-style:square'>
1587 <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/>
1588</v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179
1589src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![endif]></span><span
1590style='font-size:14.0pt'><o:p></o:p></span></p>
1591
1592<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1593
1594<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1595normal'>Calculate/Refine</b> menu item to start refinement.<span
1596style="mso-spacerun:yes">&nbsp; </span>The program will prompt requesting a
1597name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span>
1598file. <o:p></o:p></span></p>
1599
1600<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1601
1602<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
1603style='mso-bidi-font-weight:normal'>Clicking</b> on the histogram's (<b
1604style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
1605shows that the <span class=GramE>tick are</span> not well aligned with the
1606peaks. This is due to sample displacement. <o:p></o:p></span></p>
1607
1608<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1609mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1061"
1610 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
1611 mso-wrap-style:square'>
1612 <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/>
1613</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311
1614src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span
1615style='font-size:14.0pt'><o:p></o:p></span></p>
1616
1617<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1618
1619<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16202.6: Refine an additional Histogram Parameter<o:p></o:p></span></h3>
1621
1622<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1623
1624<p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is
1625never well determined in a Bragg-Brentano instrument, so the sample
1626displacement should always be varied. Click on <b style='mso-bidi-font-weight:
1627normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight:
1628normal'>Sample displacement</b>.<o:p></o:p></span></p>
1629
1630<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1631mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1062"
1632 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
1633 mso-wrap-style:square'>
1634 <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/>
1635</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194
1636src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span
1637style='font-size:14.0pt'><o:p></o:p></span></p>
1638
1639<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1640
1641<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1642normal'>Calculate/Refine</b> menu item to start another refinement.<span
1643style="mso-spacerun:yes">&nbsp; </span>Significant improvement is seen and even
1644more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a
1645second time. <o:p></o:p></span></p>
1646
1647<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1648mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1063"
1649 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
1650 mso-wrap-style:square'>
1651 <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/>
1652</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317
1653src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span
1654style='font-size:14.0pt'><o:p></o:p></span></p>
1655
1656<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1657mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1064"
1658 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
1659 mso-wrap-style:square'>
1660 <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/>
1661</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298
1662src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span
1663style='font-size:14.0pt'><o:p></o:p></span></p>
1664
1665<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16662.6: Turn on Le Bail fitting<o:p></o:p></span></h3>
1667
1668<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
1669fit is that the intensities are not well fit in the model. Rather than fitting
1670the few free structural parameters (x for B and <span class=SpellE>Uiso</span>
1671values), we will treat the intensities are arbitrary using Le Bail fitting. <span
1672class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight:
1673normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data
1674tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b
1675style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b>
1676extraction flag.<o:p></o:p></span></p>
1677
1678<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1679mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1065"
1680 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
1681 mso-wrap-style:square'>
1682 <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/>
1683</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99
1684src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span
1685style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1686
1687<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1688
1689<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1690normal'>Calculate/Refine</b> menu item to start another refinement.<span
1691style="mso-spacerun:yes">&nbsp; </span>A warning message that &quot;Steepest
1692Descents dominates&quot; this is because a high degree of parameter correlation
1693occurs as the reflection intensities change. The fit does not improve very much
1694if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
1695time but the warning goes away. <o:p></o:p></span></p>
1696
1697<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
1698
1699<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17002.7: Fit Lattice<o:p></o:p></span></h3>
1701
1702<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
1703needed for a standard, it is clear by looking at the plots that peaks are still
1704not quite line up. In a less dense sample it might be reasonable to refine the
1705sample transparency, but here the only reasonable parameter is to refine the
1706lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>'s <b
1707style='mso-bidi-font-weight:normal'>General</b> tab press the <b
1708style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
1709
1710<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1711mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1066"
1712 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
1713 mso-wrap-style:square'>
1714 <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/>
1715</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131
1716src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span
1717style='font-size:14.0pt'><o:p></o:p></span></p>
1718
1719<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1720normal'>Calculate/Refine</b> menu item to start another refinement and the
1721positioning of the peaks improves significantly. <o:p></o:p></span></p>
1722
1723<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17242.8: Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
1725
1726<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
1727is that we have not treated the sample broadening and LaB6 does have some <span
1728class=SpellE>microstrain</span>. That can be refined with the <b
1729style='mso-bidi-font-weight:normal'>Phase</b>'s <b style='mso-bidi-font-weight:
1730normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
1731
1732<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1733mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1067"
1734 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
1735 mso-wrap-style:square'>
1736 <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/>
1737</v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106
1738src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span
1739style='font-size:14.0pt'><o:p></o:p></span></p>
1740
1741<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1742
1743<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1744normal'>Calculate/Refine</b> menu item to start another refinement. A second
1745refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
1746improves dramatically and <span class=SpellE>microstrain</span> refines to a
1747non-physical negative value. This is because our somewhat naive approach above
1748assumed no sample broadening. <o:p></o:p></span></p>
1749
1750<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1751
1752<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1753style='font-size:14.0pt'>This shows why if you are planning to measure <span
1754class=SpellE>microstrain</span> and/or crystallite size quantitatively, you
1755should determine instrument profile using a Rietveld fit with a standard with
1756known values for the <span class=SpellE>microstrain</span> and size. Fix the
1757size and <span class=SpellE>microstrain</span> to the known values when fitting
1758the data from the standard. <o:p></o:p></span></i></p>
1759
1760<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17612.9: Additional Parameters<o:p></o:p></span></h3>
1762
1763<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
1764the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5.
1765This can happen due to monochromator tuning. Allowing this to shift slightly by
1766including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p>
1767
1768<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1769mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1068"
1770 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
1771 mso-wrap-style:square'>
1772 <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/>
1773</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90
1774src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span
1775style='font-size:14.0pt'><o:p></o:p></span></p>
1776
1777<p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without
1778fitting the instrumental profile terms: <o:p></o:p></span></p>
1779
1780<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1781mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1069"
1782 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
1783 mso-wrap-style:square'>
1784 <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/>
1785</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365
1786src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span
1787style='font-size:14.0pt'><o:p></o:p></span></p>
1788
1789<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1790
1791<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17922.10: Profile Term Quality Check<o:p></o:p></span></h3>
1793
1794<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
1795parameters we previously fit can be demonstrated by turning off refinement of
1796the <span class=SpellE>microstrain</span> term and refining the U, V, W and X
1797&amp; Y terms. This produces a small improvement in the fit (expected as one
1798fitting parameter as been replaced by 5), but the changes are very small, as
1799noted by the Instrument Parameter terms plot:<o:p></o:p></span></p>
1800
1801<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1802mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070"
1803 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
1804 mso-wrap-style:square'>
1805 <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
1806</v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
1807src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]><o:p></o:p></span></p>
1808
1809<h1>Part 3: Fitting data over a wider range<o:p></o:p></h1>
1810
1811<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1812
1813<p class=MsoNormal><span style='font-size:14.0pt'>In this section we fit a
1814pattern with a wider range of data. This proceeds quite simply. <o:p></o:p></span></p>
1815
1816<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18173.1: Start new project and read in data<o:p></o:p></span></h3>
1818
1819<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1820
1821<p class=MsoNormal><span style='font-size:14.0pt'>Restart GSAS-II or use the
1822File/New <span class=GramE>Project<span style="mso-spacerun:yes">&nbsp;
1823</span>to</span> create a new empty project. <o:p></o:p></span></p>
1824
1825<p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt;
1826mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1827<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from GSAS powder data
1828file</b> to read </span><span style='font-size:14.0pt;font-family:Courier'>file
1829NIST660CBI.gsas</span><span style='font-size:14.0pt;font-family:"Menlo Regular";
1830color:black;mso-fareast-language:EN-US'> </span><span style='font-size:14.0pt'>from
1831the Tutorials <span class=SpellE>CWInstDemo</span>/data directory (download
1832from <a
1833href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1834After selecting this file, answer yes to &quot;Is this the file you want?<span
1835class=GramE>&quot;.</span> As before, use Cancel to select the default <span
1836class=SpellE>CuKa</span> lab data instrument parameters. <o:p></o:p></span></p>
1837
1838<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18393.2: Change Data Range<o:p></o:p></span></h3>
1840
1841<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1842
1843<p class=MsoNormal><span style='font-size:14.0pt'>Since the background is quite
1844curved at lower angles, reducing the angular range to be fit will require fewer
1845background terms. Select Limits in the data tree and then set <span
1846class=SpellE>Tmin</span> to 20.<span style="mso-spacerun:yes">&nbsp;
1847</span>Then select Background in the tree and change the number of background
1848parameters to 8. <o:p></o:p></span></p>
1849
1850<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18513.3: Add Peaks<o:p></o:p></span></h3>
1852
1853<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1854
1855<p class=MsoNormal><span style='font-size:14.0pt'>Select Peak List from the
1856tree allows adding peaks. Zooming in on the lower portion of the pattern makes
1857it easier to see all the peaks. Be sure to click on magnification icon a second
1858time to turn off zoom mode. Then click on a point for each of the 20 peaks in
1859the pattern. You should have a plot that looks like this: <o:p></o:p></span></p>
1860
1861<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1862mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1075" type="#_x0000_t75"
1863 style='width:375pt;height:330pt;visibility:visible;mso-wrap-style:square'>
1864 <v:imagedata src="FindProfParamCW_files/image093.png" o:title=""/>
1865</v:shape><![endif]--><![if !vml]><img border=0 width=377 height=332
1866src="FindProfParamCW_files/image094.png" v:shapes="_x0000_i1075"><![endif]></span><span
1867style='font-size:14.0pt'><o:p></o:p></span></p>
1868
1869<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18703.3: Fit Peaks<o:p></o:p></span></h3>
1871
1872<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1873
1874<p class=MsoNormal><span style='font-size:14.0pt'>As the peaks are initially
1875added to the table, the refine flag is set for the peak intensity. Fit the
1876individual peak intensities by using Peak Fitting/<span class=SpellE>Peakfit</span>
1877menu command. Provide a file name and the <span class=SpellE>Rwp</span> drops
1878to ~40% with a reasonable background level, but not good peak shapes. <o:p></o:p></span></p>
1879
1880<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1881
1882<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
1883Parameter tree item, select the refinement flag for U, V, W, X, Y and SH/L,
1884then select the Peak List tree entry again and use the Peak Fitting/<span
1885class=SpellE>Peakfit</span> menu command. The fit improves a bit, but since the
1886peak positions have not been refined, a good fit is not to be expected. Click
1887on the refine column heading to the immediate right of the peak positions, then
1888select "Y" and "vary all" and again use the Peak Fitting/<span class=SpellE>Peakfit</span>
1889menu command. The fit improves significantly with an <span class=SpellE>Rwp</span>
1890value of ~8%. The fit shows very small difference plot:<o:p></o:p></span></p>
1891
1892<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1893
1894<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1895mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1074" type="#_x0000_t75"
1896 style='width:348pt;height:247pt;visibility:visible;mso-wrap-style:square'>
1897 <v:imagedata src="FindProfParamCW_files/image095.png" o:title=""/>
1898</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=249
1899src="FindProfParamCW_files/image096.png" v:shapes="_x0000_i1074"><![endif]></span><span
1900style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1901
1902<p class=MsoNormal><span style='font-size:14.0pt'>However, pressing the w key
1903in the plot window changes the plot appearance and it can be seen that the fit
1904at low angle is significantly worse than at high angle. This suggests that log
1905angle asymmetry may not be well fit. <o:p></o:p></span></p>
1906
1907<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1908mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1073" type="#_x0000_t75"
1909 style='width:338pt;height:232pt;visibility:visible;mso-wrap-style:square'>
1910 <v:imagedata src="FindProfParamCW_files/image097.png" o:title=""/>
1911</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=234
1912src="FindProfParamCW_files/image098.png" v:shapes="_x0000_i1073"><![endif]></span><span
1913style='font-size:14.0pt'><o:p></o:p></span></p>
1914
1915<p class=MsoNormal><span style='font-size:14.0pt'>To improve this, we can force
1916the SH/L value to be larger. Instead of the local minimum that was found with
1917SH/L of ~0.003, we can select the Instrument Parameter tree item and set SH/L
1918to a larger value, say 0.03. Then select the Peak List tree entry again and use
1919the Peak Fitting/<span class=SpellE>Peakfit</span> menu command. <span
1920class=GramE>The<span style="mso-spacerun:yes">&nbsp; </span><span class=SpellE>Rwp</span></span>
1921improves somewhat, to circa 5%, but now the difference plot is greatly improved
1922at low angle with SH/L increasing to 0.063:<o:p></o:p></span></p>
1923
1924<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1925mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1072"
1926 type="#_x0000_t75" style='width:344pt;height:241pt;visibility:visible;
1927 mso-wrap-style:square'>
1928 <v:imagedata src="FindProfParamCW_files/image099.png" o:title=""/>
1929</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=243
1930src="FindProfParamCW_files/image100.png" v:shapes="Picture_x0020_50"><![endif]></span><span
1931style='font-size:14.0pt'><o:p></o:p></span></p>
1932
1933<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
19343.4: Save Instrument Parameters<o:p></o:p></span></h3>
1935
1936<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1937
1938<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
1939Parameter tree entry and then use the Operations/Save Profile... menu command to
1940write a file. This can be used as the starting point for future refinements.
1941The plot shown at this point compares the mostly meaningless default starting
1942profile terms (as solid lines) to the fit here (as dashed lines). Using Operations/Load
1943Profile... resets the default values to the current refinement parameters, which
1944makes for a simpler plot. <o:p></o:p></span></p>
1945
1946<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
19473.5: Compare individual peaks widths to fit profile<o:p></o:p></span></h3>
1948
1949<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1950
1951<p class=MsoNormal><span style='font-size:14.0pt'>While the Instrument
1952Parameter tree entry is selected, turn off refinement of the U, V, W X, and Y refinement
1953flags (SH/L can be left to continue to refine) and then select the Peak List
1954tree entry. <span style="mso-spacerun:yes">&nbsp;</span>Double-click on the
1955refine headings for the sigma and gamma columns to refine the individual peak widths
1956and again and use the Peak Fitting/<span class=SpellE>Peakfit</span> menu
1957command. The fit quality does not change very significantly, and selecting the Instrument
1958Parameter tree entry generates a plot that shows that the individual peak fits
1959are quite close to the fitted curves. <o:p></o:p></span></p>
1960
1961<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1962
1963<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1964mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_51" o:spid="_x0000_i1071"
1965 type="#_x0000_t75" style='width:330pt;height:236pt;visibility:visible;
1966 mso-wrap-style:square'>
1967 <v:imagedata src="FindProfParamCW_files/image101.png" o:title=""/>
1968</v:shape><![endif]--><![if !vml]><img border=0 width=332 height=238
1969src="FindProfParamCW_files/image102.png" v:shapes="Picture_x0020_51"><![endif]></span><span
1970style='font-size:14.0pt'><o:p></o:p></span></p>
1971
1972</div>
1973
1974</body>
1975
1976</html>
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