source: Tutorials/CWInstDemo/FindProfParamCW.htm @ 4271

Last change on this file since 4271 was 3718, checked in by toby, 3 years ago

restore lost Hold list; new tutorials; cleanup naming in constraint docs

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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>A video version of the first two parts of this tutorial is
741available at <a href="https://anl.box.com/v/FindProfParamCW"><b>https://anl.box.com/v/FindProfParamCW</b></a></p>
742
743<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
744
745<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
746to determine approximate instrument profile parameters by a quick peak fit to a
747sample with a lab diffractometer. Ideally, one should use a material or mixture
748of materials that has peaks over the entire range where you collect data and
749use a material(s) that have negligible sample broadening (from crystallite size
750or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards
751(SRM 660, 660a and 660b) are good choices for this, as it has very little
752sample broadening and a relatively small number of peaks over a wide angular
753range, although it would be good to have peaks starting somewhat lower in
7542theta. <o:p></o:p></span></p>
755
756<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
757
758<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
759style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
760is highly recommended to collect reference data to a much higher 2theta angle
761than here. What is done in this part serves as an example, and is sufficient
762only if one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
763
764<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
765
766<p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new
767project in GSAS-II, either by starting the program fresh or using <b
768style='mso-bidi-font-weight:normal'>File/New Project</b>. <o:p></o:p></span></p>
769
770<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
771
772<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
7731: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><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 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;
778mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
779<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
780class=SpellE>Bruker</span> RAW file</b> to read </span><span style='font-size:
78114.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
782font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
783mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
784font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
785style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
786directory (download from <a
787href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
788After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
789
790<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
791
792<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
7932: Select Default Instrument Parameters<o:p></o:p></span></h3>
794
795<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
796
797<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
798titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
799LaB6_Jan2018.raw Scan 1 (or Cancel for default)&quot; since we do not have a
800set of parameters to read, we must use a default set. <b style='mso-bidi-font-weight:
801normal'>Press Cancel</b>.<o:p></o:p></span></p>
802
803<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
804
805<p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span
806class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p>
807
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818  <v:f eqn="prod @3 21600 pixelWidth"/>
819  <v:f eqn="prod @3 21600 pixelHeight"/>
820  <v:f eqn="sum @0 0 1"/>
821  <v:f eqn="prod @6 1 2"/>
822  <v:f eqn="prod @7 21600 pixelWidth"/>
823  <v:f eqn="sum @8 21600 0"/>
824  <v:f eqn="prod @7 21600 pixelHeight"/>
825  <v:f eqn="sum @10 21600 0"/>
826 </v:formulas>
827 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
828 <o:lock v:ext="edit" aspectratio="t"/>
829</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75"
830 style='width:390pt;height:207pt;visibility:visible'>
831 <v:imagedata src="FindProfParamCW_files/image001.png" o:title=""/>
832</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=209
833src="FindProfParamCW_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span><span
834style='font-size:14.0pt'><o:p></o:p></span></p>
835
836<p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight:
837normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data
838(which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b
839style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will
840appear as below.<o:p></o:p></span></p>
841
842<p class=MsoNormal><span style='font-size:14.0pt'><span
843style="mso-spacerun:yes">&nbsp;</span></span><span style='font-size:14.0pt;
844mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
845 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt;
846 visibility:visible'>
847 <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/>
848</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231
849src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span
850style='font-size:14.0pt'><o:p></o:p></span></p>
851
852<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
853
854<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
8553: Change Data Range</span></span><span style='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 style='font-size:14.0pt'>Note that the data begins at
86010 degrees, but the first peak is above 21 degrees, we can simplify the
861background fitting by changing the data limits. <b style='mso-bidi-font-weight:
862normal'>Click on the Limits</b> data tree item, and either change the <span
863class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
864style='mso-bidi-font-weight:normal'>&quot;drag&quot; the green line to the
865right</b> to approximately 20 degrees. <o:p></o:p></span></p>
866
867<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
868mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027"
869 type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'>
870 <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/>
871</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224
872src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span
873style='font-size:14.0pt'><o:p></o:p></span></p>
874
875<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
876
877<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8784: Add Peaks to Fit<o:p></o:p></span></h3>
879
880<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
881
882<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
883style='mso-bidi-font-weight:normal'>click on the &quot;Peak List</b>&quot; data
884tree item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
885
886<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
887mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028"
888 type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'>
889 <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/>
890</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240
891src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span
892style='font-size:14.0pt'><o:p></o:p></span></p>
893
894<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
895
896<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
897style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
898mouse to any of the data points close to the <b style='mso-bidi-font-weight:
899normal'>top of the first peak and click </b>the left mouse button. A line will be
900drawn through the peak and the position will be added to the peak table and a
901line marking this is added to the plot, as below. <o:p></o:p></span></p>
902
903<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
904mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029"
905 type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'>
906 <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/>
907</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269
908src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span
909style='font-size:14.0pt'><o:p></o:p></span></p>
910
911<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
912
913<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
914style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
915style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
916wrong place <span class=GramE>it can be moved by &quot;dragging&quot; it with
917the mouse</span>, or use a right-click to delete it. Be careful to make sure
918two peaks are not entered in the same place by accident.<o:p></o:p></span></p>
919
920<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
921mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030"
922 type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'>
923 <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/>
924</v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253
925src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><o:p></o:p></span></p>
926
927<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
928mso-no-proof:yes'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p>
929
930<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
931mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031"
932 type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'>
933 <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/>
934</v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220
935src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span
936style='font-size:14.0pt'><o:p></o:p></span></p>
937
938<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
939
940<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9415: Refine Peak Areas<o:p></o:p></span></h3>
942
943<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
944
945<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
946intensities <span class=GramE>are flagged as to be varied</span>, but not any
947of the other parameters. It is wise to refine them all, but we want to make
948sure the parameters have a chance to converge one step at a time and we should
949start with only the intensities.<span style="mso-spacerun:yes">&nbsp;
950</span>Use the <b style='mso-bidi-font-weight:normal'>Peak Fitting/<span
951class=SpellE>Peakfit</span></b> menu item to perform a peak refinement. You
952will be asked for a name to save the project (enter a name such as <span
953class=SpellE>peakfit.gpx</span> and press Save). The peaks are then fit, here
954optimizing only the intensity values. The console window shows the details of
955the refinement:<o:p></o:p></span></p>
956
957<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
958
959<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
960mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032"
961 type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'>
962 <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/>
963</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180
964src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
965style='font-size:14.0pt'><o:p></o:p></span></p>
966
967<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is
968because the default peak parameters describe a peak shape that is significantly
969sharper than what is actually present for these data; the step size is actually
970fine. This warning will later go away, but if it did not this would indicate
971that it would be better to recollect the data with a step size decreased by a
972factor of 3-4. <o:p></o:p></span></p>
973
974<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
975
976<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9776: Refine peak areas and heights<o:p></o:p></span></h3>
978
979<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
980
981<p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b
982style='mso-bidi-font-weight:normal'>double click in the refine heading for the
983peak position</b> <span class=GramE>flags,</span> this will bring up a dialog
984that allows all peak positions to be varied. <o:p></o:p></span></p>
985
986<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
987mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033"
988 type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'>
989 <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/>
990</v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125
991src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span
992style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
993
994<p class=MsoNormal><span style='font-size:14.0pt'>Select &quot;vary all&quot;
995and press OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
996
997<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
998mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034"
999 type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'>
1000 <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/>
1001</v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219
1002src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span
1003style='font-size:14.0pt'><o:p></o:p></span></p>
1004
1005<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1006normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start
1007peak refinement.<o:p></o:p></span></p>
1008
1009<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1010
1011<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves significantly,
1012as below, but further improvements are needed. <o:p></o:p></span></p>
1013
1014<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1015mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035"
1016 type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'>
1017 <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/>
1018</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189
1019src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span
1020style='font-size:14.0pt'><o:p></o:p></span></p>
1021
1022<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1023
1024<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10257: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
1026
1027<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1028
1029<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1030style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1031on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b>
1032(Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b>
1033(Lorentzian width) parameters so that all parameters can be refined. Use the <b
1034style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1035menu item to start peak refinement. The results in the console window are as
1036below.<span style="mso-spacerun:yes">&nbsp; </span>This is being done here just
1037to see how the individual peaks vary before we fit them with a parametric
1038equation. This step is not necessary, but provides a useful graphical reference
1039to look for any anomalous peaks that one might not want to use.<span
1040style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1041
1042<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1043
1044<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1045 id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'>
1046 <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/>
1047</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146
1048src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p>
1049
1050<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1051
1052<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10538: Add more Background terms<o:p></o:p></span></h3>
1054
1055<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1056
1057<p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature
1058(magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p>
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'><!--[if gte vml 1]><v:shape
1063 id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'>
1064 <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/>
1065</v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182
1066src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p>
1067
1068<p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see
1069below<span class=GramE>),</span> makes it clear that the background is not well
1070fit. Adding more background terms will fix this. <o:p></o:p></span></p>
1071
1072<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1073 id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'>
1074 <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/>
1075</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326
1076src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p>
1077
1078<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1079
1080<p class=MsoNormal><span style='font-size:14.0pt'>Select the <b
1081style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b
1082style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown
1083below. <o:p></o:p></span></p>
1084
1085<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1086 id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'>
1087 <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/>
1088</v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233
1089src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p>
1090
1091<p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b
1092style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b
1093style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1094menu item to perform a peak refinement. At this point it is instructive to
1095click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b>
1096data tree item to see a plot of peak widths:<o:p></o:p></span></p>
1097
1098<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1099 id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'>
1100 <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/>
1101</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376
1102src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p>
1103
1104<p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves
1105here are plots of the profile coefficients from the default instrument
1106parameters (which are unimportant here), but the fits for the individual peaks
1107are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with
1108Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their
1109convolution (total broadening) in blue. <o:p></o:p></span></p>
1110
1111<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1112
1113<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
11149: Refine Profile Parameters<o:p></o:p></span></h3>
1115
1116<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1117
1118<p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms
1119to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b
1120style='mso-bidi-font-weight:normal'>Gaussian U, V, &amp; W and Lorentzian X
1121&amp; Y</b> (note that Z, which provides constant broadening, independent of Q,
1122is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p>
1123
1124<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1125 id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'>
1126 <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/>
1127</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265
1128src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p>
1129
1130<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1131
1132<p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
1133values will be used to set the Gaussian peak widths for those peaks where sigma
1134is not being refined and likewise X, Y &amp; Z will be used to determine the Lorentzian
1135widths where gamma is not refined for that peak. If we had any peaks that were
1136not consistent with the width of the others, we might choose to continue to
1137refine their individual profile terms (sigma &amp; gamma), if that is done the
1138peaks varied individually would be excluded from the U, V, W, X &amp; Y
1139refinements. Here we will refine U, V, W, X &amp; Y against all peaks. To do
1140this, select the <b style='mso-bidi-font-weight:normal'>Peak List data</b> tree
1141item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
1142&amp; gamma</b> for all peaks by double-clicking on the refine column headers
1143for each and select &quot;N &#8211; vary none&quot; so that the table appears
1144as below:<o:p></o:p></span></p>
1145
1146<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1147 id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'>
1148 <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/>
1149</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209
1150src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p>
1151
1152<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1153
1154<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1155normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform
1156a peak refinement optimizing U, V, W, <span class=GramE>X</span> &amp; Y:<o:p></o:p></span></p>
1157
1158<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1159
1160<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1161 id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'>
1162 <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/>
1163</v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200
1164src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p>
1165
1166<p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma
1167values are now computed from U, V, &amp; W and X &amp; Y, respectively. The
1168difference curve shows very small deviations.<o:p></o:p></span></p>
1169
1170<p class=MsoNormal><span style='font-size:14.0pt'><span
1171style="mso-spacerun:yes">&nbsp;</span><!--[if gte vml 1]><v:shape id="_x0000_i1044"
1172 type="#_x0000_t75" style='width:460pt;height:323pt'>
1173 <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/>
1174</v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325
1175src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p>
1176
1177<p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is
1178also quite well fit now. <o:p></o:p></span></p>
1179
1180<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
118110: Save the Profile Parameters<o:p></o:p></span></h3>
1182
1183<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1184
1185<p class=MsoNormal><span style='font-size:14.0pt'>So that we can use these
1186profile terms as the starting point for a future refinement, <b
1187style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by
1188clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1189data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save
1190Profile</b> menu command. Give the file a name that will be helpful for future
1191use (&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1192style='mso-bidi-font-style:normal'>&gt;</i>20-70deg.instparm might be good) and
1193put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p>
1194
1195<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1196
1197<p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument
1198Parameters data tree item will show the peak widths from U, V, W, X &amp; Y,
1199and also the individual peak widths generated from those values (not very
1200useful). For a more useful plot we refining the individual peak widths
1201independently again, as shown in the next section. <o:p></o:p></span></p>
1202
1203<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
120411: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3>
1205
1206<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1207
1208<p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight:
1209normal'>stop refining U, V, W, <span class=GramE>X</span> &amp; Y</b> by
1210clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1211data tree item and turning the refinement flags off. <o:p></o:p></span></p>
1212
1213<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1214 id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'>
1215 <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/>
1216</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256
1217src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p>
1218
1219<p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight:
1220normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight:
1221normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all
1222individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p>
1223
1224<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1225 id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'>
1226 <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/>
1227</v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197
1228src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
1229
1230<p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span
1231style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak
1232Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak
1233refinement optimizing individual peak widths, as before. Returning to the <b
1234style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item
1235provides this plot:<o:p></o:p></span></p>
1236
1237<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1238
1239<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1240 id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'>
1241 <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/>
1242</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428
1243src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p>
1244
1245<p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and
1246points are as follows, where Lorentzian widths are shown in green, Gaussian
1247widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p>
1248
1249<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1250style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1251mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1252style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1253style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span
1254style='font-size:14.0pt'>: profile terms from original instrument parameter
1255file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X,
1256Y &amp; Z are zero, there is only Gaussian broadening and the total broadening
1257is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p>
1258
1259<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1260style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1261mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1262style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1263style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed
1264curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these
1265values are generated by U, V &amp; W and X, Y &amp; Z. Note that the broadening
1266from this instrument is significantly greater than the default</span> values. <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'>Plus signs
1273(points):</span></b><span style='font-size:14.0pt'> these are the widths for
1274the individual reflections unconstrained. Note that they agree well with the
1275fitted curves (dashed lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1276
1277<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1278
1279<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1280style='font-size:14.0pt'>These profile terms are more than adequate for most
1281structural fitting problems, but it should be noted that these values are not sufficient
1282to obtain quantitative measurements of <span class=SpellE>microstrain</span>
1283and/or crystallite size. To obtain even better terms the instrument profile is
1284best determined by a Rietveld fit for (with a standard where <span
1285class=SpellE>microstrain</span> and size are known to be negligible or at least
1286have certified values) Those certified values should be set as input values and
1287not refined to allow U, V, W, X, and Y to be further refined. Ideally, in
1288addition to higher angle data, the sample would also have lower angle peaks and
1289SH/L can also be refined. <o:p></o:p></span></i></p>
1290
1291<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1292
1293<h1>Part 2: Test the Profile Parameters</h1>
1294
1295<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1296
1297<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
1298how well do these parameters fit the data? To test this, we can start a new
1299refinement using these parameters and see how well they do. <o:p></o:p></span></p>
1300
1301<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1302
1303<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
13042.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><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 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;
1309mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1310File/New Project to create an empty project. You can say <span class=GramE>Yes</span>
1311to the prompt to save the current project (No would not hurt.) As before, <span
1312class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
1313class=SpellE>Bruker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
1314style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
131514.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
1316mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
1317font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
1318style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
1319directory (downloaded already from <a
1320href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1321After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
1322
1323<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1324
1325<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13262.2: Select New Instrument Parameters<o:p></o:p></span></h3>
1327
1328<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1329
1330<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
1331titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
1332LaB6_Jan2018.raw Scan 1 unlike before, we do have profile terms to read, from
1333the file created in Step 10, above. Select the file written before (such as
1334&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1335style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm
1336)</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span
1337style="mso-spacerun:yes">&nbsp; </span>Note that you may need to change the
1338file filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
1339<o:p></o:p></span></p>
1340
1341<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1342
1343<p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument
1344type is not saved, so go to the Sample Parameters data tree item for the new
1345histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer
1346type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight:
1347normal'>to Bragg-Brentano</b>.<o:p></o:p></span></p>
1348
1349<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1350
1351<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p>
1352
1353<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1354mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1048"
1355 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
1356 mso-wrap-style:square'>
1357 <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/>
1358</v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185
1359src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span
1360style='font-size:14.0pt'><o:p></o:p></span></p>
1361
1362<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1363
1364<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p>
1365
1366<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1367mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1049"
1368 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
1369 mso-wrap-style:square'>
1370 <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/>
1371</v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85
1372src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span
1373style='font-size:14.0pt'><o:p></o:p></span></p>
1374
1375<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13762.3: Add Phase<o:p></o:p></span></h3>
1377
1378<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1379
1380<p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span
1381class=GramE>LaB6,</span> since this is a simple material we will input this by
1382hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use
1383Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight:
1384normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b
1385style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p>
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'>The symmetry and cell need to
1390be edited on the new phase's General tab. <b style='mso-bidi-font-weight:normal'>Click
1391on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
1392normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes
1393&#8211; though in this case since this is a standard setting, omitting the
1394spaces works too. <span class=GramE>The space group symmetry information is
1395displayed</span>, <span class=GramE><b style='mso-bidi-font-weight:normal'>click
1396OK</b></span>. <o:p></o:p></span></p>
1397
1398<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1399mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1050"
1400 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
1401 mso-wrap-style:square'>
1402 <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/>
1403</v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248
1404src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span
1405style='font-size:14.0pt'><o:p></o:p></span></p>
1406
1407<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1408
1409<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1410style='font-size:14.0pt'>Change the lattice constant</span></b><span
1411style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from
14121.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM
1413660b)<o:p></o:p></span></p>
1414
1415<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1416style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1417 id="Picture_x0020_38" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
1418 height:135pt;visibility:visible;mso-wrap-style:square'>
1419 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
1420</v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137
1421src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1422style='font-size:14.0pt'><o:p></o:p></span></p>
1423
1424<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1425
1426<p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the
1427phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b
1428style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight:
1429normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is
1430included in the table.<o:p></o:p></span></p>
1431
1432<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1433mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052"
1434 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
1435 mso-wrap-style:square'>
1436 <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/>
1437</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73
1438src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span
1439style='font-size:14.0pt'><o:p></o:p></span></p>
1440
1441<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1442style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1443on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which
1444opens a periodic table window. Click on the <b style='mso-bidi-font-weight:
1445normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p>
1446
1447<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1448mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1053"
1449 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
1450 mso-wrap-style:square'>
1451 <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/>
1452</v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108
1453src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span
1454style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1455
1456<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1457style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'>
1458(neutral atoms are usually preferred) from that pull-down and the period table
1459window closes. This atom is located at position 0,0,0 so no further editing is
1460needed. For completeness add the second by using the <b style='mso-bidi-font-weight:
1461normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
1462insert an atom. For the second atom, change the type to boron by <b
1463style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
1464style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
1465only choice) from the pull-down. The coordinates for this atom are
14660.1975,0.5,0.5 so the x, y and z values must be edited.<o:p></o:p></span></p>
1467
1468<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1469mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1054"
1470 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
1471 mso-wrap-style:square'>
1472 <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/>
1473</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58
1474src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span
1475style='font-size:14.0pt'><o:p></o:p></span></p>
1476
1477<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site
1478multiplicities indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>,
1479as is expected.<o:p></o:p></span></p>
1480
1481<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1482
1483<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
14842.4: Link Histogram and Phase<o:p></o:p></span></h3>
1485
1486<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1487
1488<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1489style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
1490<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that
1491there are no associated histograms:<o:p></o:p></span></p>
1492
1493<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1494mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1055"
1495 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
1496 mso-wrap-style:square'>
1497 <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/>
1498</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127
1499src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1500style='font-size:14.0pt'><o:p></o:p></span></p>
1501
1502<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1503
1504<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1505normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
1506normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
1507OK</b>.<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1508
1509<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1510mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1056"
1511 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
1512 mso-wrap-style:square'>
1513 <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/>
1514</v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192
1515src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1516style='font-size:14.0pt'><o:p></o:p></span></p>
1517
1518<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
1519of the new parameters added here:<o:p></o:p></span></p>
1520
1521<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1522mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1057"
1523 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
1524 mso-wrap-style:square'>
1525 <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/>
1526</v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270
1527src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![endif]></span><span
1528style='font-size:14.0pt'><o:p></o:p></span></p>
1529
1530<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1531
1532<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
15332.5: Refine Histogram Parameters<o:p></o:p></span></h3>
1534
1535<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1536
1537<p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few
1538histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits
1539change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in
1540step 3. <o:p></o:p></span></p>
1541
1542<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1543mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1058"
1544 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
1545 mso-wrap-style:square'>
1546 <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/>
1547</v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97
1548src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1549style='font-size:14.0pt'><o:p></o:p></span></p>
1550
1551<p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b
1552style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span
1553class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span
1554class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b
1555style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p>
1556
1557<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1558mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059"
1559 type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible;
1560 mso-wrap-style:square'>
1561 <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/>
1562</v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111
1563src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1564style='font-size:14.0pt'><o:p></o:p></span></p>
1565
1566<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1567
1568<p class=MsoNormal><span style='font-size:14.0pt'>Note that the refinement flag
1569is on by default. We will <u>not refine</u> any of the Instrument parameters
1570but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
1571factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample
1572Parameters</b>.<o:p></o:p></span></p>
1573
1574<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1575mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1060"
1576 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
1577 mso-wrap-style:square'>
1578 <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/>
1579</v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179
1580src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![endif]></span><span
1581style='font-size:14.0pt'><o:p></o:p></span></p>
1582
1583<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1584
1585<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1586normal'>Calculate/Refine</b> menu item to start refinement.<span
1587style="mso-spacerun:yes">&nbsp; </span>The program will prompt requesting a
1588name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span>
1589file. <o:p></o:p></span></p>
1590
1591<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1592
1593<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
1594style='mso-bidi-font-weight:normal'>Clicking</b> on the histogram's (<b
1595style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
1596shows that the <span class=GramE>tick are</span> not well aligned with the
1597peaks. This is due to sample displacement. <o:p></o:p></span></p>
1598
1599<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1600mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1061"
1601 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
1602 mso-wrap-style:square'>
1603 <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/>
1604</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311
1605src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span
1606style='font-size:14.0pt'><o:p></o:p></span></p>
1607
1608<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1609
1610<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16112.6: Refine an additional Histogram Parameter<o:p></o:p></span></h3>
1612
1613<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1614
1615<p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is
1616never well determined in a Bragg-Brentano instrument, so the sample
1617displacement should always be varied. Click on <b style='mso-bidi-font-weight:
1618normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight:
1619normal'>Sample displacement</b>.<o:p></o:p></span></p>
1620
1621<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1622mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1062"
1623 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
1624 mso-wrap-style:square'>
1625 <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/>
1626</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194
1627src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span
1628style='font-size:14.0pt'><o:p></o:p></span></p>
1629
1630<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1631
1632<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1633normal'>Calculate/Refine</b> menu item to start another refinement.<span
1634style="mso-spacerun:yes">&nbsp; </span>Significant improvement is seen and even
1635more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a
1636second time. <o:p></o:p></span></p>
1637
1638<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1639mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1063"
1640 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
1641 mso-wrap-style:square'>
1642 <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317
1644src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span
1645style='font-size:14.0pt'><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_43" o:spid="_x0000_i1064"
1649 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
1650 mso-wrap-style:square'>
1651 <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/>
1652</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298
1653src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span
1654style='font-size:14.0pt'><o:p></o:p></span></p>
1655
1656<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16572.6: Turn on Le Bail fitting<o:p></o:p></span></h3>
1658
1659<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
1660fit is that the intensities are not well fit in the model. Rather than fitting
1661the few free structural parameters (x for B and <span class=SpellE>Uiso</span>
1662values), we will treat the intensities are arbitrary using Le Bail fitting. <span
1663class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight:
1664normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data
1665tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b
1666style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b>
1667extraction flag.<o:p></o:p></span></p>
1668
1669<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1670mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1065"
1671 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
1672 mso-wrap-style:square'>
1673 <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/>
1674</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99
1675src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span
1676style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1677
1678<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1679
1680<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1681normal'>Calculate/Refine</b> menu item to start another refinement.<span
1682style="mso-spacerun:yes">&nbsp; </span>A warning message that &quot;Steepest
1683Descents dominates&quot; this is because a high degree of parameter correlation
1684occurs as the reflection intensities change. The fit does not improve very much
1685if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
1686time but the warning goes away. <o:p></o:p></span></p>
1687
1688<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
1689
1690<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16912.7: Fit Lattice<o:p></o:p></span></h3>
1692
1693<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
1694needed for a standard, it is clear by looking at the plots that peaks are still
1695not quite line up. In a less dense sample it might be reasonable to refine the
1696sample transparency, but here the only reasonable parameter is to refine the
1697lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>'s <b
1698style='mso-bidi-font-weight:normal'>General</b> tab press the <b
1699style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
1700
1701<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1702mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1066"
1703 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
1704 mso-wrap-style:square'>
1705 <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/>
1706</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131
1707src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span
1708style='font-size:14.0pt'><o:p></o:p></span></p>
1709
1710<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1711normal'>Calculate/Refine</b> menu item to start another refinement and the
1712positioning of the peaks improves significantly. <o:p></o:p></span></p>
1713
1714<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17152.8: Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
1716
1717<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
1718is that we have not treated the sample broadening and LaB6 does have some <span
1719class=SpellE>microstrain</span>. That can be refined with the <b
1720style='mso-bidi-font-weight:normal'>Phase</b>'s <b style='mso-bidi-font-weight:
1721normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
1722
1723<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1724mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1067"
1725 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
1726 mso-wrap-style:square'>
1727 <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/>
1728</v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106
1729src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span
1730style='font-size:14.0pt'><o:p></o:p></span></p>
1731
1732<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1733
1734<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1735normal'>Calculate/Refine</b> menu item to start another refinement. A second
1736refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
1737improves dramatically and <span class=SpellE>microstrain</span> refines to a
1738non-physical negative value. This is because our somewhat naive approach above
1739assumed no sample broadening. <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><i style='mso-bidi-font-style:normal'><span
1744style='font-size:14.0pt'>This shows why if you are planning to measure <span
1745class=SpellE>microstrain</span> and/or crystallite size quantitatively, you
1746should determine instrument profile using a Rietveld fit with a standard with
1747known values for the <span class=SpellE>microstrain</span> and size. Fix the
1748size and <span class=SpellE>microstrain</span> to the known values when fitting
1749the data from the standard. <o:p></o:p></span></i></p>
1750
1751<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17522.9: Additional Parameters<o:p></o:p></span></h3>
1753
1754<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
1755the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5.
1756This can happen due to monochromator tuning. Allowing this to shift slightly by
1757including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p>
1758
1759<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1760mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1068"
1761 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
1762 mso-wrap-style:square'>
1763 <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/>
1764</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90
1765src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span
1766style='font-size:14.0pt'><o:p></o:p></span></p>
1767
1768<p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without
1769fitting the instrumental profile terms: <o:p></o:p></span></p>
1770
1771<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1772mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1069"
1773 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
1774 mso-wrap-style:square'>
1775 <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/>
1776</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365
1777src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span
1778style='font-size:14.0pt'><o:p></o:p></span></p>
1779
1780<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1781
1782<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17832.10: Profile Term Quality Check<o:p></o:p></span></h3>
1784
1785<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
1786parameters we previously fit can be demonstrated by turning off refinement of
1787the <span class=SpellE>microstrain</span> term and refining the U, V, W and X
1788&amp; Y terms. This produces a small improvement in the fit (expected as one
1789fitting parameter as been replaced by 5), but the changes are very small, as
1790noted by the Instrument Parameter terms plot:<o:p></o:p></span></p>
1791
1792<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1793mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070"
1794 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
1795 mso-wrap-style:square'>
1796 <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
1797</v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
1798src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]><o:p></o:p></span></p>
1799
1800<h1>Part 3: Fitting data over a wider range<o:p></o:p></h1>
1801
1802<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1803
1804<p class=MsoNormal><span style='font-size:14.0pt'>In this section we fit a
1805pattern with a wider range of data. This proceeds quite simply. <o:p></o:p></span></p>
1806
1807<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18083.1: Start new project and read in data<o:p></o:p></span></h3>
1809
1810<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1811
1812<p class=MsoNormal><span style='font-size:14.0pt'>Restart GSAS-II or use the
1813File/New <span class=GramE>Project<span style="mso-spacerun:yes">&nbsp;
1814</span>to</span> create a new empty project. <o:p></o:p></span></p>
1815
1816<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;
1817mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1818<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from GSAS powder data
1819file</b> to read </span><span style='font-size:14.0pt;font-family:Courier'>file
1820NIST660CBI.gsas</span><span style='font-size:14.0pt;font-family:"Menlo Regular";
1821color:black;mso-fareast-language:EN-US'> </span><span style='font-size:14.0pt'>from
1822the Tutorials <span class=SpellE>CWInstDemo</span>/data directory (download
1823from <a
1824href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1825After selecting this file, answer yes to &quot;Is this the file you want?<span
1826class=GramE>&quot;.</span> As before, use Cancel to select the default <span
1827class=SpellE>CuKa</span> lab data instrument parameters. <o:p></o:p></span></p>
1828
1829<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18303.2: Change Data Range<o:p></o:p></span></h3>
1831
1832<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1833
1834<p class=MsoNormal><span style='font-size:14.0pt'>Since the background is quite
1835curved at lower angles, reducing the angular range to be fit will require fewer
1836background terms. Select Limits in the data tree and then set <span
1837class=SpellE>Tmin</span> to 20.<span style="mso-spacerun:yes">&nbsp;
1838</span>Then select Background in the tree and change the number of background
1839parameters to 8. <o:p></o:p></span></p>
1840
1841<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18423.3: Add Peaks<o:p></o:p></span></h3>
1843
1844<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1845
1846<p class=MsoNormal><span style='font-size:14.0pt'>Select Peak List from the
1847tree allows adding peaks. Zooming in on the lower portion of the pattern makes
1848it easier to see all the peaks. Be sure to click on magnification icon a second
1849time to turn off zoom mode. Then click on a point for each of the 20 peaks in
1850the pattern. You should have a plot that looks like this: <o:p></o:p></span></p>
1851
1852<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1853mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1075" type="#_x0000_t75"
1854 style='width:375pt;height:330pt;visibility:visible;mso-wrap-style:square'>
1855 <v:imagedata src="FindProfParamCW_files/image093.png" o:title=""/>
1856</v:shape><![endif]--><![if !vml]><img border=0 width=377 height=332
1857src="FindProfParamCW_files/image094.png" v:shapes="_x0000_i1075"><![endif]></span><span
1858style='font-size:14.0pt'><o:p></o:p></span></p>
1859
1860<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
18613.3: Fit Peaks<o:p></o:p></span></h3>
1862
1863<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1864
1865<p class=MsoNormal><span style='font-size:14.0pt'>As the peaks are initially
1866added to the table, the refine flag is set for the peak intensity. Fit the
1867individual peak intensities by using Peak Fitting/<span class=SpellE>Peakfit</span>
1868menu command. Provide a file name and the <span class=SpellE>Rwp</span> drops
1869to ~40% with a reasonable background level, but not good peak shapes. <o:p></o:p></span></p>
1870
1871<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1872
1873<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
1874Parameter tree item, select the refinement flag for U, V, W, X, Y and SH/L,
1875then select the Peak List tree entry again and use the Peak Fitting/<span
1876class=SpellE>Peakfit</span> menu command. The fit improves a bit, but since the
1877peak positions have not been refined, a good fit is not to be expected. Click
1878on the refine column heading to the immediate right of the peak positions, then
1879select ÒY &#8211; vary allÓ and again use the Peak Fitting/<span class=SpellE>Peakfit</span>
1880menu command. The fit improves significantly with an <span class=SpellE>Rwp</span>
1881value of ~8%. The fit shows very small difference plot:<o:p></o:p></span></p>
1882
1883<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1884
1885<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1886mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1074" type="#_x0000_t75"
1887 style='width:348pt;height:247pt;visibility:visible;mso-wrap-style:square'>
1888 <v:imagedata src="FindProfParamCW_files/image095.png" o:title=""/>
1889</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=249
1890src="FindProfParamCW_files/image096.png" v:shapes="_x0000_i1074"><![endif]></span><span
1891style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1892
1893<p class=MsoNormal><span style='font-size:14.0pt'>However, pressing the w key
1894in the plot window changes the plot appearance and it can be seen that the fit
1895at low angle is significantly worse than at high angle. This suggests that log
1896angle asymmetry may not be well fit. <o:p></o:p></span></p>
1897
1898<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1899mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1073" type="#_x0000_t75"
1900 style='width:338pt;height:232pt;visibility:visible;mso-wrap-style:square'>
1901 <v:imagedata src="FindProfParamCW_files/image097.png" o:title=""/>
1902</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=234
1903src="FindProfParamCW_files/image098.png" v:shapes="_x0000_i1073"><![endif]></span><span
1904style='font-size:14.0pt'><o:p></o:p></span></p>
1905
1906<p class=MsoNormal><span style='font-size:14.0pt'>To improve this, we can force
1907the SH/L value to be larger. Instead of the local minimum that was found with
1908SH/L of ~0.003, we can select the Instrument Parameter tree item and set SH/L
1909to a larger value, say 0.03. Then select the Peak List tree entry again and use
1910the Peak Fitting/<span class=SpellE>Peakfit</span> menu command. <span
1911class=GramE>The<span style="mso-spacerun:yes">&nbsp; </span><span class=SpellE>Rwp</span></span>
1912improves somewhat, to circa 5%, but now the difference plot is greatly improved
1913at low angle with SH/L increasing to 0.063:<o:p></o:p></span></p>
1914
1915<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1916mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1072"
1917 type="#_x0000_t75" style='width:344pt;height:241pt;visibility:visible;
1918 mso-wrap-style:square'>
1919 <v:imagedata src="FindProfParamCW_files/image099.png" o:title=""/>
1920</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=243
1921src="FindProfParamCW_files/image100.png" v:shapes="Picture_x0020_50"><![endif]></span><span
1922style='font-size:14.0pt'><o:p></o:p></span></p>
1923
1924<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
19253.4: Save Instrument Parameters<o:p></o:p></span></h3>
1926
1927<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1928
1929<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
1930Parameter tree entry and then use the Operations/Save ProfileÉ menu command to
1931write a file. This can be used as the starting point for future refinements.
1932The plot shown at this point compares the mostly meaningless default starting
1933profile terms (as solid lines) to the fit here (as dashed lines). Using Operations/Load
1934ProfileÉ resets the default values to the current refinement parameters, which
1935makes for a simpler plot. <o:p></o:p></span></p>
1936
1937<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
19383.5: Compare individual peaks widths to fit profile<o:p></o:p></span></h3>
1939
1940<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1941
1942<p class=MsoNormal><span style='font-size:14.0pt'>While the Instrument
1943Parameter tree entry is selected, turn off refinement of the U, V, W X, and Y refinement
1944flags (SH/L can be left to continue to refine) and then select the Peak List
1945tree entry. <span style="mso-spacerun:yes">&nbsp;</span>Double-click on the
1946refine headings for the sigma and gamma columns to refine the individual peak widths
1947and again and use the Peak Fitting/<span class=SpellE>Peakfit</span> menu
1948command. The fit quality does not change very significantly, and selecting the Instrument
1949Parameter tree entry generates a plot that shows that the individual peak fits
1950are quite close to the fitted curves. <o:p></o:p></span></p>
1951
1952<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1953
1954<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1955mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_51" o:spid="_x0000_i1071"
1956 type="#_x0000_t75" style='width:330pt;height:236pt;visibility:visible;
1957 mso-wrap-style:square'>
1958 <v:imagedata src="FindProfParamCW_files/image101.png" o:title=""/>
1959</v:shape><![endif]--><![if !vml]><img border=0 width=332 height=238
1960src="FindProfParamCW_files/image102.png" v:shapes="Picture_x0020_51"><![endif]></span><span
1961style='font-size:14.0pt'><o:p></o:p></span></p>
1962
1963</div>
1964
1965</body>
1966
1967</html>
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