source: Tutorials/CWInstDemo/FindProfParamCW.htm @ 4627

Last change on this file since 4627 was 4457, checked in by toby, 18 months ago

add data link to tutorials

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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"'>Determining Profile
736Parameters from a Standard<o:p></o:p></span></h1>
737
738<p class=MsoNormal><o:p>&nbsp;</o:p></p>
739
740  <p class=MsoNormal><BL>
741  <LI>A video version of the first two parts of this tutorial is
742available at <a
743  href="https://anl.box.com/v/FindProfParamCW"><b>https://anl.box.com/v/FindProfParamCW</b></a>
744 <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
745</BL></P><P></P>
746 
747
748<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
749
750<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
751to determine approximate instrument profile parameters by a quick peak fit to a
752sample with a lab diffractometer. Ideally, one should use a material or mixture
753of materials that has peaks over the entire range where you collect data and
754use a material(s) that have negligible sample broadening (from crystallite size
755or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards
756(SRM 660, 660a and 660b) are good choices for this, as it has very little
757sample broadening and a relatively small number of peaks over a wide angular
758range, although it would be good to have peaks starting somewhat lower in
7592theta. <o:p></o:p></span></p>
760
761<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
762
763<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
764style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
765is highly recommended to collect reference data to a much higher 2theta angle
766than here. What is done in this part serves as an example, and is sufficient
767only if one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
768
769<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
770
771<p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new
772project in GSAS-II, either by starting the program fresh or using <b
773style='mso-bidi-font-weight:normal'>File/New Project</b>. <o:p></o:p></span></p>
774
775<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
776
777<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
7781: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
779
780<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
781
782<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;
783mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
784<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
785class=SpellE>Bruker</span> RAW file</b> to read </span><span style='font-size:
78614.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
787font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
788mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
789font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
790style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
791directory (download from <a
792href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
793After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
794
795<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
796
797<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
7982: Select Default Instrument Parameters<o:p></o:p></span></h3>
799
800<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
801
802<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
803titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
804LaB6_Jan2018.raw Scan 1 (or Cancel for default)&quot; since we do not have a
805set of parameters to read, we must use a default set. <b style='mso-bidi-font-weight:
806normal'>Press Cancel</b>.<o:p></o:p></span></p>
807
808<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
809
810<p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span
811class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p>
812
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820  <v:f eqn="sum @0 1 0"/>
821  <v:f eqn="sum 0 0 @1"/>
822  <v:f eqn="prod @2 1 2"/>
823  <v:f eqn="prod @3 21600 pixelWidth"/>
824  <v:f eqn="prod @3 21600 pixelHeight"/>
825  <v:f eqn="sum @0 0 1"/>
826  <v:f eqn="prod @6 1 2"/>
827  <v:f eqn="prod @7 21600 pixelWidth"/>
828  <v:f eqn="sum @8 21600 0"/>
829  <v:f eqn="prod @7 21600 pixelHeight"/>
830  <v:f eqn="sum @10 21600 0"/>
831 </v:formulas>
832 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
833 <o:lock v:ext="edit" aspectratio="t"/>
834</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75"
835 style='width:390pt;height:207pt;visibility:visible'>
836 <v:imagedata src="FindProfParamCW_files/image001.png" o:title=""/>
837</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=209
838src="FindProfParamCW_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span><span
839style='font-size:14.0pt'><o:p></o:p></span></p>
840
841<p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight:
842normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data
843(which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b
844style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will
845appear as below.<o:p></o:p></span></p>
846
847<p class=MsoNormal><span style='font-size:14.0pt'><span
848style="mso-spacerun:yes">&nbsp;</span></span><span style='font-size:14.0pt;
849mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
850 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt;
851 visibility:visible'>
852 <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/>
853</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231
854src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span
855style='font-size:14.0pt'><o:p></o:p></span></p>
856
857<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
858
859<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
8603: Change Data Range</span></span><span style='font-size:14.0pt'>. <o:p></o:p></span></p>
861
862<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
863
864<p class=MsoNormal><span style='font-size:14.0pt'>Note that the data begins at
86510 degrees, but the first peak is above 21 degrees, we can simplify the
866background fitting by changing the data limits. <b style='mso-bidi-font-weight:
867normal'>Click on the Limits</b> data tree item, and either change the <span
868class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
869style='mso-bidi-font-weight:normal'>&quot;drag&quot; the green line to the
870right</b> to approximately 20 degrees. <o:p></o:p></span></p>
871
872<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
873mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027"
874 type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'>
875 <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/>
876</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224
877src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span
878style='font-size:14.0pt'><o:p></o:p></span></p>
879
880<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
881
882<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8834: Add Peaks to Fit<o:p></o:p></span></h3>
884
885<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
886
887<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
888style='mso-bidi-font-weight:normal'>click on the &quot;Peak List</b>&quot; data
889tree item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
890
891<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
892mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028"
893 type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'>
894 <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/>
895</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240
896src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span
897style='font-size:14.0pt'><o:p></o:p></span></p>
898
899<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
900
901<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
902style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
903mouse to any of the data points close to the <b style='mso-bidi-font-weight:
904normal'>top of the first peak and click </b>the left mouse button. A line will be
905drawn through the peak and the position will be added to the peak table and a
906line marking this is added to the plot, as below. <o:p></o:p></span></p>
907
908<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
909mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029"
910 type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'>
911 <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/>
912</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269
913src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span
914style='font-size:14.0pt'><o:p></o:p></span></p>
915
916<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
917
918<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
919style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
920style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
921wrong place <span class=GramE>it can be moved by &quot;dragging&quot; it with
922the mouse</span>, or use a right-click to delete it. Be careful to make sure
923two peaks are not entered in the same place by accident.<o:p></o:p></span></p>
924
925<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
926mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030"
927 type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'>
928 <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/>
929</v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253
930src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><o:p></o:p></span></p>
931
932<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
933mso-no-proof:yes'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p>
934
935<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
936mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031"
937 type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'>
938 <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/>
939</v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220
940src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span
941style='font-size:14.0pt'><o:p></o:p></span></p>
942
943<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
944
945<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9465: Refine Peak Areas<o:p></o:p></span></h3>
947
948<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
949
950<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
951intensities <span class=GramE>are flagged as to be varied</span>, but not any
952of the other parameters. It is wise to refine them all, but we want to make
953sure the parameters have a chance to converge one step at a time and we should
954start with only the intensities.<span style="mso-spacerun:yes">&nbsp;
955</span>Use the <b style='mso-bidi-font-weight:normal'>Peak Fitting/<span
956class=SpellE>Peakfit</span></b> menu item to perform a peak refinement. You
957will be asked for a name to save the project (enter a name such as <span
958class=SpellE>peakfit.gpx</span> and press Save). The peaks are then fit, here
959optimizing only the intensity values. The console window shows the details of
960the refinement:<o:p></o:p></span></p>
961
962<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
963
964<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
965mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032"
966 type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'>
967 <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/>
968</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180
969src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
970style='font-size:14.0pt'><o:p></o:p></span></p>
971
972<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is
973because the default peak parameters describe a peak shape that is significantly
974sharper than what is actually present for these data; the step size is actually
975fine. This warning will later go away, but if it did not this would indicate
976that it would be better to recollect the data with a step size decreased by a
977factor of 3-4. <o:p></o:p></span></p>
978
979<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
980
981<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9826: Refine peak areas and heights<o:p></o:p></span></h3>
983
984<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
985
986<p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b
987style='mso-bidi-font-weight:normal'>double click in the refine heading for the
988peak position</b> <span class=GramE>flags,</span> this will bring up a dialog
989that allows all peak positions to be varied. <o:p></o:p></span></p>
990
991<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
992mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033"
993 type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'>
994 <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/>
995</v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125
996src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span
997style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
998
999<p class=MsoNormal><span style='font-size:14.0pt'>Select &quot;vary all&quot;
1000and press OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
1001
1002<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1003mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034"
1004 type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'>
1005 <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/>
1006</v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219
1007src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span
1008style='font-size:14.0pt'><o:p></o:p></span></p>
1009
1010<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1011normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start
1012peak refinement.<o:p></o:p></span></p>
1013
1014<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1015
1016<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves significantly,
1017as below, but further improvements are needed. <o:p></o:p></span></p>
1018
1019<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1020mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035"
1021 type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'>
1022 <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/>
1023</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189
1024src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span
1025style='font-size:14.0pt'><o:p></o:p></span></p>
1026
1027<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1028
1029<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10307: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
1031
1032<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1033
1034<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1035style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1036on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b>
1037(Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b>
1038(Lorentzian width) parameters so that all parameters can be refined. Use the <b
1039style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1040menu item to start peak refinement. The results in the console window are as
1041below.<span style="mso-spacerun:yes">&nbsp; </span>This is being done here just
1042to see how the individual peaks vary before we fit them with a parametric
1043equation. This step is not necessary, but provides a useful graphical reference
1044to look for any anomalous peaks that one might not want to use.<span
1045style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1046
1047<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1048
1049<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1050 id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'>
1051 <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/>
1052</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146
1053src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p>
1054
1055<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1056
1057<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10588: Add more Background terms<o:p></o:p></span></h3>
1059
1060<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1061
1062<p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature
1063(magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p>
1064
1065<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1066
1067<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1068 id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'>
1069 <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/>
1070</v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182
1071src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p>
1072
1073<p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see
1074below<span class=GramE>),</span> makes it clear that the background is not well
1075fit. Adding more background terms will fix this. <o:p></o:p></span></p>
1076
1077<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1078 id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'>
1079 <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/>
1080</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326
1081src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p>
1082
1083<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1084
1085<p class=MsoNormal><span style='font-size:14.0pt'>Select the <b
1086style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b
1087style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown
1088below. <o:p></o:p></span></p>
1089
1090<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1091 id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'>
1092 <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/>
1093</v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233
1094src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p>
1095
1096<p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b
1097style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b
1098style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1099menu item to perform a peak refinement. At this point it is instructive to
1100click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b>
1101data tree item to see a plot of peak widths:<o:p></o:p></span></p>
1102
1103<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1104 id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'>
1105 <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/>
1106</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376
1107src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p>
1108
1109<p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves
1110here are plots of the profile coefficients from the default instrument
1111parameters (which are unimportant here), but the fits for the individual peaks
1112are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with
1113Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their
1114convolution (total broadening) in blue. <o:p></o:p></span></p>
1115
1116<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1117
1118<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
11199: Refine Profile Parameters<o:p></o:p></span></h3>
1120
1121<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1122
1123<p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms
1124to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b
1125style='mso-bidi-font-weight:normal'>Gaussian U, V, &amp; W and Lorentzian X
1126&amp; Y</b> (note that Z, which provides constant broadening, independent of Q,
1127is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p>
1128
1129<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1130 id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'>
1131 <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/>
1132</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265
1133src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p>
1134
1135<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1136
1137<p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
1138values will be used to set the Gaussian peak widths for those peaks where sigma
1139is not being refined and likewise X, Y &amp; Z will be used to determine the Lorentzian
1140widths where gamma is not refined for that peak. If we had any peaks that were
1141not consistent with the width of the others, we might choose to continue to
1142refine their individual profile terms (sigma &amp; gamma), if that is done the
1143peaks varied individually would be excluded from the U, V, W, X &amp; Y
1144refinements. Here we will refine U, V, W, X &amp; Y against all peaks. To do
1145this, select the <b style='mso-bidi-font-weight:normal'>Peak List data</b> tree
1146item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
1147&amp; gamma</b> for all peaks by double-clicking on the refine column headers
1148for each and select &quot;N &#8211; vary none&quot; so that the table appears
1149as below:<o:p></o:p></span></p>
1150
1151<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1152 id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'>
1153 <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/>
1154</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209
1155src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p>
1156
1157<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1158
1159<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1160normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform
1161a peak refinement optimizing U, V, W, <span class=GramE>X</span> &amp; Y:<o:p></o:p></span></p>
1162
1163<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1164
1165<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1166 id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'>
1167 <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/>
1168</v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200
1169src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p>
1170
1171<p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma
1172values are now computed from U, V, &amp; W and X &amp; Y, respectively. The
1173difference curve shows very small deviations.<o:p></o:p></span></p>
1174
1175<p class=MsoNormal><span style='font-size:14.0pt'><span
1176style="mso-spacerun:yes">&nbsp;</span><!--[if gte vml 1]><v:shape id="_x0000_i1044"
1177 type="#_x0000_t75" style='width:460pt;height:323pt'>
1178 <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/>
1179</v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325
1180src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p>
1181
1182<p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is
1183also quite well fit now. <o:p></o:p></span></p>
1184
1185<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
118610: Save the Profile Parameters<o:p></o:p></span></h3>
1187
1188<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1189
1190<p class=MsoNormal><span style='font-size:14.0pt'>So that we can use these
1191profile terms as the starting point for a future refinement, <b
1192style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by
1193clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1194data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save
1195Profile</b> menu command. Give the file a name that will be helpful for future
1196use (&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1197style='mso-bidi-font-style:normal'>&gt;</i>20-70deg.instparm might be good) and
1198put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p>
1199
1200<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1201
1202<p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument
1203Parameters data tree item will show the peak widths from U, V, W, X &amp; Y,
1204and also the individual peak widths generated from those values (not very
1205useful). For a more useful plot we refining the individual peak widths
1206independently again, as shown in the next section. <o:p></o:p></span></p>
1207
1208<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
120911: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3>
1210
1211<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1212
1213<p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight:
1214normal'>stop refining U, V, W, <span class=GramE>X</span> &amp; Y</b> by
1215clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1216data tree item and turning the refinement flags off. <o:p></o:p></span></p>
1217
1218<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1219 id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'>
1220 <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/>
1221</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256
1222src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p>
1223
1224<p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight:
1225normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight:
1226normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all
1227individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p>
1228
1229<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1230 id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'>
1231 <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/>
1232</v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197
1233src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
1234
1235<p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span
1236style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak
1237Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak
1238refinement optimizing individual peak widths, as before. Returning to the <b
1239style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item
1240provides this plot:<o:p></o:p></span></p>
1241
1242<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1243
1244<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1245 id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'>
1246 <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/>
1247</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428
1248src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p>
1249
1250<p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and
1251points are as follows, where Lorentzian widths are shown in green, Gaussian
1252widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p>
1253
1254<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1255style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1256mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1257style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1258style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span
1259style='font-size:14.0pt'>: profile terms from original instrument parameter
1260file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X,
1261Y &amp; Z are zero, there is only Gaussian broadening and the total broadening
1262is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p>
1263
1264<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1265style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1266mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1267style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1268style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed
1269curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these
1270values are generated by U, V &amp; W and X, Y &amp; Z. Note that the broadening
1271from this instrument is significantly greater than the default</span> values. <o:p></o:p></span></p>
1272
1273<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1274style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1275mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1276style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1277style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs
1278(points):</span></b><span style='font-size:14.0pt'> these are the widths for
1279the individual reflections unconstrained. Note that they agree well with the
1280fitted curves (dashed lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1281
1282<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1283
1284<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1285style='font-size:14.0pt'>These profile terms are more than adequate for most
1286structural fitting problems, but it should be noted that these values are not sufficient
1287to obtain quantitative measurements of <span class=SpellE>microstrain</span>
1288and/or crystallite size. To obtain even better terms the instrument profile is
1289best determined by a Rietveld fit for (with a standard where <span
1290class=SpellE>microstrain</span> and size are known to be negligible or at least
1291have certified values) Those certified values should be set as input values and
1292not refined to allow U, V, W, X, and Y to be further refined. Ideally, in
1293addition to higher angle data, the sample would also have lower angle peaks and
1294SH/L can also be refined. <o:p></o:p></span></i></p>
1295
1296<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1297
1298<h1>Part 2: Test the Profile Parameters</h1>
1299
1300<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1301
1302<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
1303how well do these parameters fit the data? To test this, we can start a new
1304refinement using these parameters and see how well they do. <o:p></o:p></span></p>
1305
1306<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1307
1308<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
13092.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
1310
1311<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1312
1313<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;
1314mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1315File/New Project to create an empty project. You can say <span class=GramE>Yes</span>
1316to the prompt to save the current project (No would not hurt.) As before, <span
1317class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
1318class=SpellE>Bruker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
1319style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
132014.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
1321mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
1322font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
1323style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
1324directory (downloaded already from <a
1325href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1326After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
1327
1328<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1329
1330<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13312.2: Select New Instrument Parameters<o:p></o:p></span></h3>
1332
1333<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1334
1335<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
1336titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
1337LaB6_Jan2018.raw Scan 1 unlike before, we do have profile terms to read, from
1338the file created in Step 10, above. Select the file written before (such as
1339&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1340style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm
1341)</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span
1342style="mso-spacerun:yes">&nbsp; </span>Note that you may need to change the
1343file filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
1344<o:p></o:p></span></p>
1345
1346<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1347
1348<p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument
1349type is not saved, so go to the Sample Parameters data tree item for the new
1350histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer
1351type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight:
1352normal'>to Bragg-Brentano</b>.<o:p></o:p></span></p>
1353
1354<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1355
1356<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p>
1357
1358<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1359mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1048"
1360 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
1361 mso-wrap-style:square'>
1362 <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/>
1363</v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185
1364src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span
1365style='font-size:14.0pt'><o:p></o:p></span></p>
1366
1367<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1368
1369<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p>
1370
1371<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1372mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1049"
1373 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
1374 mso-wrap-style:square'>
1375 <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/>
1376</v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85
1377src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span
1378style='font-size:14.0pt'><o:p></o:p></span></p>
1379
1380<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13812.3: Add Phase<o:p></o:p></span></h3>
1382
1383<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1384
1385<p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span
1386class=GramE>LaB6,</span> since this is a simple material we will input this by
1387hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use
1388Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight:
1389normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b
1390style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p>
1391
1392<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1393
1394<p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to
1395be edited on the new phase's General tab. <b style='mso-bidi-font-weight:normal'>Click
1396on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
1397normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes
1398&#8211; though in this case since this is a standard setting, omitting the
1399spaces works too. <span class=GramE>The space group symmetry information is
1400displayed</span>, <span class=GramE><b style='mso-bidi-font-weight:normal'>click
1401OK</b></span>. <o:p></o:p></span></p>
1402
1403<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1404mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1050"
1405 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
1406 mso-wrap-style:square'>
1407 <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/>
1408</v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248
1409src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span
1410style='font-size:14.0pt'><o:p></o:p></span></p>
1411
1412<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1413
1414<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1415style='font-size:14.0pt'>Change the lattice constant</span></b><span
1416style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from
14171.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM
1418660b)<o:p></o:p></span></p>
1419
1420<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1421style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1422 id="Picture_x0020_38" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
1423 height:135pt;visibility:visible;mso-wrap-style:square'>
1424 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
1425</v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137
1426src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1427style='font-size:14.0pt'><o:p></o:p></span></p>
1428
1429<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1430
1431<p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the
1432phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b
1433style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight:
1434normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is
1435included in the table.<o:p></o:p></span></p>
1436
1437<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1438mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052"
1439 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
1440 mso-wrap-style:square'>
1441 <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/>
1442</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73
1443src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span
1444style='font-size:14.0pt'><o:p></o:p></span></p>
1445
1446<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1447style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1448on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which
1449opens a periodic table window. Click on the <b style='mso-bidi-font-weight:
1450normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p>
1451
1452<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1453mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1053"
1454 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
1455 mso-wrap-style:square'>
1456 <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/>
1457</v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108
1458src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span
1459style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1460
1461<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1462style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'>
1463(neutral atoms are usually preferred) from that pull-down and the period table
1464window closes. This atom is located at position 0,0,0 so no further editing is
1465needed. For completeness add the second by using the <b style='mso-bidi-font-weight:
1466normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
1467insert an atom. For the second atom, change the type to boron by <b
1468style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
1469style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
1470only choice) from the pull-down. The coordinates for this atom are
14710.1975,0.5,0.5 so the x, y and z values must be edited.<o:p></o:p></span></p>
1472
1473<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1474mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1054"
1475 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
1476 mso-wrap-style:square'>
1477 <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/>
1478</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58
1479src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span
1480style='font-size:14.0pt'><o:p></o:p></span></p>
1481
1482<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site
1483multiplicities indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>,
1484as is expected.<o:p></o:p></span></p>
1485
1486<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1487
1488<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
14892.4: Link Histogram and Phase<o:p></o:p></span></h3>
1490
1491<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1492
1493<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1494style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
1495<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that
1496there are no associated histograms:<o:p></o:p></span></p>
1497
1498<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1499mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1055"
1500 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
1501 mso-wrap-style:square'>
1502 <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/>
1503</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127
1504src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1505style='font-size:14.0pt'><o:p></o:p></span></p>
1506
1507<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1508
1509<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1510normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
1511normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
1512OK</b>.<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1513
1514<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1515mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1056"
1516 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
1517 mso-wrap-style:square'>
1518 <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/>
1519</v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192
1520src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1521style='font-size:14.0pt'><o:p></o:p></span></p>
1522
1523<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
1524of the new parameters added here:<o:p></o:p></span></p>
1525
1526<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1527mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1057"
1528 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
1529 mso-wrap-style:square'>
1530 <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/>
1531</v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270
1532src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![endif]></span><span
1533style='font-size:14.0pt'><o:p></o:p></span></p>
1534
1535<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1536
1537<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
15382.5: Refine Histogram Parameters<o:p></o:p></span></h3>
1539
1540<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1541
1542<p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few
1543histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits
1544change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in
1545step 3. <o:p></o:p></span></p>
1546
1547<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1548mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1058"
1549 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
1550 mso-wrap-style:square'>
1551 <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/>
1552</v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97
1553src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1554style='font-size:14.0pt'><o:p></o:p></span></p>
1555
1556<p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b
1557style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span
1558class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span
1559class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b
1560style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p>
1561
1562<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1563mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059"
1564 type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible;
1565 mso-wrap-style:square'>
1566 <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/>
1567</v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111
1568src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1569style='font-size:14.0pt'><o:p></o:p></span></p>
1570
1571<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1572
1573<p class=MsoNormal><span style='font-size:14.0pt'>Note that the refinement flag
1574is on by default. We will <u>not refine</u> any of the Instrument parameters
1575but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
1576factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample
1577Parameters</b>.<o:p></o:p></span></p>
1578
1579<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1580mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1060"
1581 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
1582 mso-wrap-style:square'>
1583 <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/>
1584</v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179
1585src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![endif]></span><span
1586style='font-size:14.0pt'><o:p></o:p></span></p>
1587
1588<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1589
1590<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1591normal'>Calculate/Refine</b> menu item to start refinement.<span
1592style="mso-spacerun:yes">&nbsp; </span>The program will prompt requesting a
1593name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span>
1594file. <o:p></o:p></span></p>
1595
1596<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1597
1598<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
1599style='mso-bidi-font-weight:normal'>Clicking</b> on the histogram's (<b
1600style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
1601shows that the <span class=GramE>tick are</span> not well aligned with the
1602peaks. This is due to sample displacement. <o:p></o:p></span></p>
1603
1604<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1605mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1061"
1606 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
1607 mso-wrap-style:square'>
1608 <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/>
1609</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311
1610src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span
1611style='font-size:14.0pt'><o:p></o:p></span></p>
1612
1613<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1614
1615<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16162.6: Refine an additional Histogram Parameter<o:p></o:p></span></h3>
1617
1618<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1619
1620<p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is
1621never well determined in a Bragg-Brentano instrument, so the sample
1622displacement should always be varied. Click on <b style='mso-bidi-font-weight:
1623normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight:
1624normal'>Sample displacement</b>.<o:p></o:p></span></p>
1625
1626<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1627mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1062"
1628 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
1629 mso-wrap-style:square'>
1630 <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/>
1631</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194
1632src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span
1633style='font-size:14.0pt'><o:p></o:p></span></p>
1634
1635<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1636
1637<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1638normal'>Calculate/Refine</b> menu item to start another refinement.<span
1639style="mso-spacerun:yes">&nbsp; </span>Significant improvement is seen and even
1640more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a
1641second time. <o:p></o:p></span></p>
1642
1643<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1644mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1063"
1645 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
1646 mso-wrap-style:square'>
1647 <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/>
1648</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317
1649src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span
1650style='font-size:14.0pt'><o:p></o:p></span></p>
1651
1652<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1653mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1064"
1654 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
1655 mso-wrap-style:square'>
1656 <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/>
1657</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298
1658src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span
1659style='font-size:14.0pt'><o:p></o:p></span></p>
1660
1661<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16622.6: Turn on Le Bail fitting<o:p></o:p></span></h3>
1663
1664<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
1665fit is that the intensities are not well fit in the model. Rather than fitting
1666the few free structural parameters (x for B and <span class=SpellE>Uiso</span>
1667values), we will treat the intensities are arbitrary using Le Bail fitting. <span
1668class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight:
1669normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data
1670tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b
1671style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b>
1672extraction flag.<o:p></o:p></span></p>
1673
1674<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1675mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1065"
1676 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
1677 mso-wrap-style:square'>
1678 <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/>
1679</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99
1680src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span
1681style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1682
1683<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1684
1685<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1686normal'>Calculate/Refine</b> menu item to start another refinement.<span
1687style="mso-spacerun:yes">&nbsp; </span>A warning message that &quot;Steepest
1688Descents dominates&quot; this is because a high degree of parameter correlation
1689occurs as the reflection intensities change. The fit does not improve very much
1690if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
1691time but the warning goes away. <o:p></o:p></span></p>
1692
1693<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
1694
1695<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16962.7: Fit Lattice<o:p></o:p></span></h3>
1697
1698<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
1699needed for a standard, it is clear by looking at the plots that peaks are still
1700not quite line up. In a less dense sample it might be reasonable to refine the
1701sample transparency, but here the only reasonable parameter is to refine the
1702lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>'s <b
1703style='mso-bidi-font-weight:normal'>General</b> tab press the <b
1704style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
1705
1706<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1707mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1066"
1708 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
1709 mso-wrap-style:square'>
1710 <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131
1712src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span
1713style='font-size:14.0pt'><o:p></o:p></span></p>
1714
1715<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1716normal'>Calculate/Refine</b> menu item to start another refinement and the
1717positioning of the peaks improves significantly. <o:p></o:p></span></p>
1718
1719<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17202.8: Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
1721
1722<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
1723is that we have not treated the sample broadening and LaB6 does have some <span
1724class=SpellE>microstrain</span>. That can be refined with the <b
1725style='mso-bidi-font-weight:normal'>Phase</b>'s <b style='mso-bidi-font-weight:
1726normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
1727
1728<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1729mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1067"
1730 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
1731 mso-wrap-style:square'>
1732 <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/>
1733</v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106
1734src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span
1735style='font-size:14.0pt'><o:p></o:p></span></p>
1736
1737<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1738
1739<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1740normal'>Calculate/Refine</b> menu item to start another refinement. A second
1741refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
1742improves dramatically and <span class=SpellE>microstrain</span> refines to a
1743non-physical negative value. This is because our somewhat naive approach above
1744assumed no sample broadening. <o:p></o:p></span></p>
1745
1746<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1747
1748<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1749style='font-size:14.0pt'>This shows why if you are planning to measure <span
1750class=SpellE>microstrain</span> and/or crystallite size quantitatively, you
1751should determine instrument profile using a Rietveld fit with a standard with
1752known values for the <span class=SpellE>microstrain</span> and size. Fix the
1753size and <span class=SpellE>microstrain</span> to the known values when fitting
1754the data from the standard. <o:p></o:p></span></i></p>
1755
1756<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17572.9: Additional Parameters<o:p></o:p></span></h3>
1758
1759<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
1760the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5.
1761This can happen due to monochromator tuning. Allowing this to shift slightly by
1762including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p>
1763
1764<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1765mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1068"
1766 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
1767 mso-wrap-style:square'>
1768 <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/>
1769</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90
1770src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span
1771style='font-size:14.0pt'><o:p></o:p></span></p>
1772
1773<p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without
1774fitting the instrumental profile terms: <o:p></o:p></span></p>
1775
1776<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1777mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1069"
1778 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
1779 mso-wrap-style:square'>
1780 <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/>
1781</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365
1782src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span
1783style='font-size:14.0pt'><o:p></o:p></span></p>
1784
1785<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1786
1787<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17882.10: Profile Term Quality Check<o:p></o:p></span></h3>
1789
1790<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
1791parameters we previously fit can be demonstrated by turning off refinement of
1792the <span class=SpellE>microstrain</span> term and refining the U, V, W and X
1793&amp; Y terms. This produces a small improvement in the fit (expected as one
1794fitting parameter as been replaced by 5), but the changes are very small, as
1795noted by the Instrument Parameter terms plot:<o:p></o:p></span></p>
1796
1797<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1798mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070"
1799 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
1800 mso-wrap-style:square'>
1801 <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
1802</v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
1803src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]><o:p></o:p></span></p>
1804
1805<h1>Part 3: Fitting data over a wider range<o:p></o:p></h1>
1806
1807<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1808
1809<p class=MsoNormal><span style='font-size:14.0pt'>In this section we fit a
1810pattern with a wider range of data. This proceeds quite simply. <o:p></o:p></span></p>
1811
1812<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18133.1: Start new project and read in data<o:p></o:p></span></h3>
1814
1815<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1816
1817<p class=MsoNormal><span style='font-size:14.0pt'>Restart GSAS-II or use the
1818File/New <span class=GramE>Project<span style="mso-spacerun:yes">&nbsp;
1819</span>to</span> create a new empty project. <o:p></o:p></span></p>
1820
1821<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;
1822mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1823<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from GSAS powder data
1824file</b> to read </span><span style='font-size:14.0pt;font-family:Courier'>file
1825NIST660CBI.gsas</span><span style='font-size:14.0pt;font-family:"Menlo Regular";
1826color:black;mso-fareast-language:EN-US'> </span><span style='font-size:14.0pt'>from
1827the Tutorials <span class=SpellE>CWInstDemo</span>/data directory (download
1828from <a
1829href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1830After selecting this file, answer yes to &quot;Is this the file you want?<span
1831class=GramE>&quot;.</span> As before, use Cancel to select the default <span
1832class=SpellE>CuKa</span> lab data instrument parameters. <o:p></o:p></span></p>
1833
1834<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18353.2: Change Data Range<o:p></o:p></span></h3>
1836
1837<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1838
1839<p class=MsoNormal><span style='font-size:14.0pt'>Since the background is quite
1840curved at lower angles, reducing the angular range to be fit will require fewer
1841background terms. Select Limits in the data tree and then set <span
1842class=SpellE>Tmin</span> to 20.<span style="mso-spacerun:yes">&nbsp;
1843</span>Then select Background in the tree and change the number of background
1844parameters to 8. <o:p></o:p></span></p>
1845
1846<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18473.3: Add Peaks<o:p></o:p></span></h3>
1848
1849<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1850
1851<p class=MsoNormal><span style='font-size:14.0pt'>Select Peak List from the
1852tree allows adding peaks. Zooming in on the lower portion of the pattern makes
1853it easier to see all the peaks. Be sure to click on magnification icon a second
1854time to turn off zoom mode. Then click on a point for each of the 20 peaks in
1855the pattern. You should have a plot that looks like this: <o:p></o:p></span></p>
1856
1857<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1858mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1075" type="#_x0000_t75"
1859 style='width:375pt;height:330pt;visibility:visible;mso-wrap-style:square'>
1860 <v:imagedata src="FindProfParamCW_files/image093.png" o:title=""/>
1861</v:shape><![endif]--><![if !vml]><img border=0 width=377 height=332
1862src="FindProfParamCW_files/image094.png" v:shapes="_x0000_i1075"><![endif]></span><span
1863style='font-size:14.0pt'><o:p></o:p></span></p>
1864
1865<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18663.3: Fit Peaks<o:p></o:p></span></h3>
1867
1868<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1869
1870<p class=MsoNormal><span style='font-size:14.0pt'>As the peaks are initially
1871added to the table, the refine flag is set for the peak intensity. Fit the
1872individual peak intensities by using Peak Fitting/<span class=SpellE>Peakfit</span>
1873menu command. Provide a file name and the <span class=SpellE>Rwp</span> drops
1874to ~40% with a reasonable background level, but not good peak shapes. <o:p></o:p></span></p>
1875
1876<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1877
1878<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
1879Parameter tree item, select the refinement flag for U, V, W, X, Y and SH/L,
1880then select the Peak List tree entry again and use the Peak Fitting/<span
1881class=SpellE>Peakfit</span> menu command. The fit improves a bit, but since the
1882peak positions have not been refined, a good fit is not to be expected. Click
1883on the refine column heading to the immediate right of the peak positions, then
1884select ÒY &#8211; vary allÓ and again use the Peak Fitting/<span class=SpellE>Peakfit</span>
1885menu command. The fit improves significantly with an <span class=SpellE>Rwp</span>
1886value of ~8%. The fit shows very small difference plot:<o:p></o:p></span></p>
1887
1888<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1889
1890<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1891mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1074" type="#_x0000_t75"
1892 style='width:348pt;height:247pt;visibility:visible;mso-wrap-style:square'>
1893 <v:imagedata src="FindProfParamCW_files/image095.png" o:title=""/>
1894</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=249
1895src="FindProfParamCW_files/image096.png" v:shapes="_x0000_i1074"><![endif]></span><span
1896style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1897
1898<p class=MsoNormal><span style='font-size:14.0pt'>However, pressing the w key
1899in the plot window changes the plot appearance and it can be seen that the fit
1900at low angle is significantly worse than at high angle. This suggests that log
1901angle asymmetry may not be well fit. <o:p></o:p></span></p>
1902
1903<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1904mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1073" type="#_x0000_t75"
1905 style='width:338pt;height:232pt;visibility:visible;mso-wrap-style:square'>
1906 <v:imagedata src="FindProfParamCW_files/image097.png" o:title=""/>
1907</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=234
1908src="FindProfParamCW_files/image098.png" v:shapes="_x0000_i1073"><![endif]></span><span
1909style='font-size:14.0pt'><o:p></o:p></span></p>
1910
1911<p class=MsoNormal><span style='font-size:14.0pt'>To improve this, we can force
1912the SH/L value to be larger. Instead of the local minimum that was found with
1913SH/L of ~0.003, we can select the Instrument Parameter tree item and set SH/L
1914to a larger value, say 0.03. Then select the Peak List tree entry again and use
1915the Peak Fitting/<span class=SpellE>Peakfit</span> menu command. <span
1916class=GramE>The<span style="mso-spacerun:yes">&nbsp; </span><span class=SpellE>Rwp</span></span>
1917improves somewhat, to circa 5%, but now the difference plot is greatly improved
1918at low angle with SH/L increasing to 0.063:<o:p></o:p></span></p>
1919
1920<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1921mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1072"
1922 type="#_x0000_t75" style='width:344pt;height:241pt;visibility:visible;
1923 mso-wrap-style:square'>
1924 <v:imagedata src="FindProfParamCW_files/image099.png" o:title=""/>
1925</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=243
1926src="FindProfParamCW_files/image100.png" v:shapes="Picture_x0020_50"><![endif]></span><span
1927style='font-size:14.0pt'><o:p></o:p></span></p>
1928
1929<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
19303.4: Save Instrument Parameters<o:p></o:p></span></h3>
1931
1932<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1933
1934<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
1935Parameter tree entry and then use the Operations/Save ProfileÉ menu command to
1936write a file. This can be used as the starting point for future refinements.
1937The plot shown at this point compares the mostly meaningless default starting
1938profile terms (as solid lines) to the fit here (as dashed lines). Using Operations/Load
1939ProfileÉ resets the default values to the current refinement parameters, which
1940makes for a simpler plot. <o:p></o:p></span></p>
1941
1942<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
19433.5: Compare individual peaks widths to fit profile<o:p></o:p></span></h3>
1944
1945<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1946
1947<p class=MsoNormal><span style='font-size:14.0pt'>While the Instrument
1948Parameter tree entry is selected, turn off refinement of the U, V, W X, and Y refinement
1949flags (SH/L can be left to continue to refine) and then select the Peak List
1950tree entry. <span style="mso-spacerun:yes">&nbsp;</span>Double-click on the
1951refine headings for the sigma and gamma columns to refine the individual peak widths
1952and again and use the Peak Fitting/<span class=SpellE>Peakfit</span> menu
1953command. The fit quality does not change very significantly, and selecting the Instrument
1954Parameter tree entry generates a plot that shows that the individual peak fits
1955are quite close to the fitted curves. <o:p></o:p></span></p>
1956
1957<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1958
1959<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1960mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_51" o:spid="_x0000_i1071"
1961 type="#_x0000_t75" style='width:330pt;height:236pt;visibility:visible;
1962 mso-wrap-style:square'>
1963 <v:imagedata src="FindProfParamCW_files/image101.png" o:title=""/>
1964</v:shape><![endif]--><![if !vml]><img border=0 width=332 height=238
1965src="FindProfParamCW_files/image102.png" v:shapes="Picture_x0020_51"><![endif]></span><span
1966style='font-size:14.0pt'><o:p></o:p></span></p>
1967
1968</div>
1969
1970</body>
1971
1972</html>
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