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Charge Flipping in GSAS.htm @ 4752

Last change on this file since 4752 was 4457, checked in by toby, 5 years ago
add data link to tutorials
Property svn:mime-type set to `text/html`
File size: 120.9 KB

Rev	Line
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[2986]	24	<o:LastAuthor>vondreele</o:LastAuthor>
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[1705]	27	<o:Created>2014-07-21T14:56:00Z</o:Created>
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[1705]	32	<o:Company>Argonne National Laboratory</o:Company>
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	401	<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
	402	<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
	403	<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
	404	<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
	405	<w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
	406	<w:LsdException Locked="false" Priority="34" QFormat="true"
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	408	<w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
	409	<w:LsdException Locked="false" Priority="30" QFormat="true"
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	411	<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
	412	<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
	413	<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
	414	<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
	415	<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
	416	<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
	417	<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
	418	<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
	419	<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
	420	<w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
	421	<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
	422	<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
	423	<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
	424	<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
	425	<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
	426	<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
	427	<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
	428	<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
	429	<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
	430	<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
	431	<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
	432	<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
	433	<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
	434	<w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
	435	<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
	436	<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
	437	<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
	438	<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
	439	<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
	440	<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
	441	<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
	442	<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
	443	<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
	444	<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
	445	<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
	446	<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
	447	<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
	448	<w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
	449	<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
	450	<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
	451	<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
	452	<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
	453	<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
	454	<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
	455	<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
	456	<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
	457	<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
	458	<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
	459	<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
	460	<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
	461	<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
	462	<w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
	463	<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
	464	<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
	465	<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
	466	<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
	467	<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
	468	<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
	469	<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
	470	<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
	471	<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
	472	<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
	473	<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
	474	<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
	475	<w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
	476	<w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
	477	<w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
	478	<w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
	479	<w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
	480	<w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
	481	<w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
	482	<w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
	483	<w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
	484	<w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
	485	<w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
	486	<w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
	487	<w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
	488	<w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
	489	<w:LsdException Locked="false" Priority="19" QFormat="true"
	490	Name="Subtle Emphasis"/>
	491	<w:LsdException Locked="false" Priority="21" QFormat="true"
	492	Name="Intense Emphasis"/>
	493	<w:LsdException Locked="false" Priority="31" QFormat="true"
	494	Name="Subtle Reference"/>
	495	<w:LsdException Locked="false" Priority="32" QFormat="true"
	496	Name="Intense Reference"/>
	497	<w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
	498	<w:LsdException Locked="false" Priority="37" SemiHidden="true"
	499	UnhideWhenUsed="true" Name="Bibliography"/>
	500	<w:LsdException Locked="false" Priority="39" SemiHidden="true"
	501	UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
	502	<w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
	503	<w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
	504	<w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
	505	<w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
	506	<w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
	507	<w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
	508	<w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
	509	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
	510	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
	511	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
	512	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
	513	<w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
	514	<w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
	515	<w:LsdException Locked="false" Priority="46"
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	517	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
	518	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
	519	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
	520	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
	521	<w:LsdException Locked="false" Priority="51"
	522	Name="Grid Table 6 Colorful Accent 1"/>
	523	<w:LsdException Locked="false" Priority="52"
	524	Name="Grid Table 7 Colorful Accent 1"/>
	525	<w:LsdException Locked="false" Priority="46"
	526	Name="Grid Table 1 Light Accent 2"/>
	527	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
	528	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
	529	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
	530	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
	531	<w:LsdException Locked="false" Priority="51"
	532	Name="Grid Table 6 Colorful Accent 2"/>
	533	<w:LsdException Locked="false" Priority="52"
	534	Name="Grid Table 7 Colorful Accent 2"/>
	535	<w:LsdException Locked="false" Priority="46"
	536	Name="Grid Table 1 Light Accent 3"/>
	537	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
	538	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
	539	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
	540	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
	541	<w:LsdException Locked="false" Priority="51"
	542	Name="Grid Table 6 Colorful Accent 3"/>
	543	<w:LsdException Locked="false" Priority="52"
	544	Name="Grid Table 7 Colorful Accent 3"/>
	545	<w:LsdException Locked="false" Priority="46"
	546	Name="Grid Table 1 Light Accent 4"/>
	547	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
	548	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
	549	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
	550	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
	551	<w:LsdException Locked="false" Priority="51"
	552	Name="Grid Table 6 Colorful Accent 4"/>
	553	<w:LsdException Locked="false" Priority="52"
	554	Name="Grid Table 7 Colorful Accent 4"/>
	555	<w:LsdException Locked="false" Priority="46"
	556	Name="Grid Table 1 Light Accent 5"/>
	557	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
	558	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
	559	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
	560	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
	561	<w:LsdException Locked="false" Priority="51"
	562	Name="Grid Table 6 Colorful Accent 5"/>
	563	<w:LsdException Locked="false" Priority="52"
	564	Name="Grid Table 7 Colorful Accent 5"/>
	565	<w:LsdException Locked="false" Priority="46"
	566	Name="Grid Table 1 Light Accent 6"/>
	567	<w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
	568	<w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
	569	<w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
	570	<w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
	571	<w:LsdException Locked="false" Priority="51"
	572	Name="Grid Table 6 Colorful Accent 6"/>
	573	<w:LsdException Locked="false" Priority="52"
	574	Name="Grid Table 7 Colorful Accent 6"/>
	575	<w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
	576	<w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
	577	<w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
	578	<w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
	579	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
	580	<w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
	581	<w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
	582	<w:LsdException Locked="false" Priority="46"
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	584	<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
	585	<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
	586	<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
	587	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
	588	<w:LsdException Locked="false" Priority="51"
	589	Name="List Table 6 Colorful Accent 1"/>
	590	<w:LsdException Locked="false" Priority="52"
	591	Name="List Table 7 Colorful Accent 1"/>
	592	<w:LsdException Locked="false" Priority="46"
	593	Name="List Table 1 Light Accent 2"/>
	594	<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
	595	<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
	596	<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
	597	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
	598	<w:LsdException Locked="false" Priority="51"
	599	Name="List Table 6 Colorful Accent 2"/>
	600	<w:LsdException Locked="false" Priority="52"
	601	Name="List Table 7 Colorful Accent 2"/>
	602	<w:LsdException Locked="false" Priority="46"
	603	Name="List Table 1 Light Accent 3"/>
	604	<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
	605	<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
	606	<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
	607	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
	608	<w:LsdException Locked="false" Priority="51"
	609	Name="List Table 6 Colorful Accent 3"/>
	610	<w:LsdException Locked="false" Priority="52"
	611	Name="List Table 7 Colorful Accent 3"/>
	612	<w:LsdException Locked="false" Priority="46"
	613	Name="List Table 1 Light Accent 4"/>
	614	<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
	615	<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
	616	<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
	617	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
	618	<w:LsdException Locked="false" Priority="51"
	619	Name="List Table 6 Colorful Accent 4"/>
	620	<w:LsdException Locked="false" Priority="52"
	621	Name="List Table 7 Colorful Accent 4"/>
	622	<w:LsdException Locked="false" Priority="46"
	623	Name="List Table 1 Light Accent 5"/>
	624	<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
	625	<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
	626	<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
	627	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
	628	<w:LsdException Locked="false" Priority="51"
	629	Name="List Table 6 Colorful Accent 5"/>
	630	<w:LsdException Locked="false" Priority="52"
	631	Name="List Table 7 Colorful Accent 5"/>
	632	<w:LsdException Locked="false" Priority="46"
	633	Name="List Table 1 Light Accent 6"/>
	634	<w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
	635	<w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
	636	<w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
	637	<w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
	638	<w:LsdException Locked="false" Priority="51"
	639	Name="List Table 6 Colorful Accent 6"/>
	640	<w:LsdException Locked="false" Priority="52"
	641	Name="List Table 7 Colorful Accent 6"/>
[1705]	642	</w:LatentStyles>
	643	</xml><![endif]-->
	644	<style>
	645	<!--
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[1718]	648	{font-family:"Cambria Math";
[1705]	649	panose-1:2 4 5 3 5 4 6 3 2 4;
[1728]	650	mso-font-charset:0;
[1705]	651	mso-generic-font-family:roman;
	652	mso-font-pitch:variable;
[1728]	653	mso-font-signature:-536870145 1107305727 0 0 415 0;}
[1705]	654	@font-face
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	657	mso-font-charset:0;
	658	mso-generic-font-family:swiss;
	659	mso-font-pitch:variable;
[2986]	660	mso-font-signature:-536859905 -1073732485 9 0 511 0;}
[1705]	661	@font-face
[1718]	662	{font-family:Cambria;
	663	panose-1:2 4 5 3 5 4 6 3 2 4;
	664	mso-font-charset:0;
	665	mso-generic-font-family:roman;
	666	mso-font-pitch:variable;
	667	mso-font-signature:-536870145 1073743103 0 0 415 0;}
	668	@font-face
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	671	mso-font-charset:0;
	672	mso-generic-font-family:swiss;
	673	mso-font-pitch:variable;
	674	mso-font-signature:-520081665 -1073717157 41 0 66047 0;}
	675	/* Style Definitions */
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	677	{mso-style-unhide:no;
	678	mso-style-qformat:yes;
	679	mso-style-parent:"";
	680	margin:0in;
	681	margin-bottom:.0001pt;
	682	mso-pagination:widow-orphan;
	683	font-size:12.0pt;
[1718]	684	font-family:"Times New Roman",serif;
[1705]	685	mso-fareast-font-family:"Times New Roman";
	686	mso-fareast-theme-font:minor-fareast;}
	687	h1
	688	{mso-style-priority:9;
	689	mso-style-unhide:no;
	690	mso-style-qformat:yes;
	691	mso-style-link:"Heading 1 Char";
	692	mso-margin-top-alt:auto;
	693	margin-right:0in;
	694	mso-margin-bottom-alt:auto;
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	698	font-size:24.0pt;
[1718]	699	font-family:"Times New Roman",serif;
[1705]	700	mso-fareast-font-family:"Times New Roman";
	701	mso-fareast-theme-font:minor-fareast;
	702	font-weight:bold;}
	703	h2
	704	{mso-style-priority:9;
	705	mso-style-unhide:no;
	706	mso-style-qformat:yes;
	707	mso-style-link:"Heading 2 Char";
	708	mso-margin-top-alt:auto;
	709	margin-right:0in;
	710	mso-margin-bottom-alt:auto;
	711	margin-left:0in;
	712	mso-pagination:widow-orphan;
	713	mso-outline-level:2;
	714	font-size:18.0pt;
[1718]	715	font-family:"Times New Roman",serif;
[1705]	716	mso-fareast-font-family:"Times New Roman";
	717	mso-fareast-theme-font:minor-fareast;
	718	font-weight:bold;}
	719	h3
	720	{mso-style-priority:9;
	721	mso-style-unhide:no;
	722	mso-style-qformat:yes;
	723	mso-style-link:"Heading 3 Char";
	724	mso-margin-top-alt:auto;
	725	margin-right:0in;
	726	mso-margin-bottom-alt:auto;
	727	margin-left:0in;
	728	mso-pagination:widow-orphan;
	729	mso-outline-level:3;
	730	font-size:13.5pt;
[1718]	731	font-family:"Times New Roman",serif;
[1705]	732	mso-fareast-font-family:"Times New Roman";
	733	mso-fareast-theme-font:minor-fareast;
	734	font-weight:bold;}
	735	h4
	736	{mso-style-priority:9;
	737	mso-style-unhide:no;
	738	mso-style-qformat:yes;
	739	mso-style-link:"Heading 4 Char";
	740	margin-top:10.0pt;
	741	margin-right:0in;
	742	margin-bottom:0in;
	743	margin-left:0in;
	744	margin-bottom:.0001pt;
	745	mso-pagination:widow-orphan;
	746	page-break-after:avoid;
	747	mso-outline-level:4;
	748	font-size:13.0pt;
[1718]	749	font-family:"Cambria",serif;
[1705]	750	mso-fareast-font-family:"Times New Roman";
	751	mso-fareast-theme-font:minor-fareast;
	752	mso-bidi-font-family:"Times New Roman";
	753	color:#4F81BD;
	754	font-weight:bold;
	755	font-style:italic;}
	756	h5
	757	{mso-style-priority:9;
	758	mso-style-unhide:no;
	759	mso-style-qformat:yes;
	760	mso-style-link:"Heading 5 Char";
	761	mso-margin-top-alt:auto;
	762	margin-right:0in;
	763	mso-margin-bottom-alt:auto;
	764	margin-left:0in;
	765	mso-pagination:widow-orphan;
	766	mso-outline-level:5;
	767	font-size:12.0pt;
[1718]	768	font-family:"Times New Roman",serif;
[1705]	769	mso-fareast-font-family:"Times New Roman";
	770	mso-fareast-theme-font:minor-fareast;
	771	color:#4F4FFF;
	772	font-weight:bold;}
	773	p.MsoTitle, li.MsoTitle, div.MsoTitle
	774	{mso-style-noshow:yes;
	775	mso-style-priority:10;
	776	mso-style-unhide:no;
	777	mso-style-qformat:yes;
	778	mso-style-link:"Title Char";
	779	margin-top:0in;
	780	margin-right:0in;
	781	margin-bottom:15.0pt;
	782	margin-left:0in;
	783	mso-pagination:widow-orphan;
	784	font-size:26.0pt;
[1718]	785	font-family:"Cambria",serif;
[1705]	786	mso-fareast-font-family:"Times New Roman";
	787	mso-fareast-theme-font:minor-fareast;
	788	mso-bidi-font-family:"Times New Roman";
	789	color:#17365D;
	790	letter-spacing:.25pt;}
	791	a:link, span.MsoHyperlink
	792	{mso-style-noshow:yes;
	793	mso-style-priority:99;
	794	color:blue;
	795	text-decoration:underline;
	796	text-underline:single;}
	797	a:visited, span.MsoHyperlinkFollowed
	798	{mso-style-noshow:yes;
	799	mso-style-priority:99;
	800	color:purple;
	801	text-decoration:underline;
	802	text-underline:single;}
	803	p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
	804	{mso-style-noshow:yes;
	805	mso-style-priority:99;
	806	mso-style-link:"Document Map Char";
	807	margin:0in;
	808	margin-bottom:.0001pt;
	809	mso-pagination:widow-orphan;
	810	font-size:8.0pt;
[1718]	811	font-family:"Tahoma",sans-serif;
[1705]	812	mso-fareast-font-family:"Times New Roman";
	813	mso-fareast-theme-font:minor-fareast;}
	814	p
	815	{mso-style-noshow:yes;
	816	mso-style-priority:99;
	817	mso-margin-top-alt:auto;
	818	margin-right:0in;
	819	mso-margin-bottom-alt:auto;
	820	margin-left:0in;
	821	mso-pagination:widow-orphan;
	822	font-size:12.0pt;
[1718]	823	font-family:"Times New Roman",serif;
[1705]	824	mso-fareast-font-family:"Times New Roman";
	825	mso-fareast-theme-font:minor-fareast;}
	826	pre
	827	{mso-style-noshow:yes;
	828	mso-style-priority:99;
	829	mso-style-link:"HTML Preformatted Char";
	830	margin:0in;
	831	margin-bottom:.0001pt;
	832	mso-pagination:widow-orphan;
	833	tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
	834	font-size:10.0pt;
	835	font-family:"Courier New";
	836	mso-fareast-font-family:"Times New Roman";
	837	mso-fareast-theme-font:minor-fareast;}
	838	p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
	839	{mso-style-noshow:yes;
	840	mso-style-priority:99;
	841	mso-style-link:"Balloon Text Char";
	842	margin:0in;
	843	margin-bottom:.0001pt;
	844	mso-pagination:widow-orphan;
	845	font-size:8.0pt;
[1718]	846	font-family:"Tahoma",sans-serif;
[1705]	847	mso-fareast-font-family:"Times New Roman";
	848	mso-fareast-theme-font:minor-fareast;}
	849	span.MsoPlaceholderText
	850	{mso-style-noshow:yes;
	851	mso-style-priority:99;
	852	mso-style-unhide:no;
	853	color:gray;}
	854	p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
	855	{mso-style-noshow:yes;
	856	mso-style-priority:1;
	857	mso-style-unhide:no;
	858	mso-style-qformat:yes;
	859	margin:0in;
	860	margin-bottom:.0001pt;
	861	mso-pagination:widow-orphan;
	862	font-size:12.0pt;
[1718]	863	font-family:"Times New Roman",serif;
[1705]	864	mso-fareast-font-family:"Times New Roman";
	865	mso-fareast-theme-font:minor-fareast;}
	866	p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
	867	{mso-style-noshow:yes;
	868	mso-style-priority:34;
	869	mso-style-unhide:no;
	870	mso-style-qformat:yes;
	871	margin-top:0in;
	872	margin-right:0in;
	873	margin-bottom:0in;
	874	margin-left:.5in;
	875	margin-bottom:.0001pt;
	876	mso-pagination:widow-orphan;
	877	font-size:12.0pt;
[1718]	878	font-family:"Times New Roman",serif;
[1705]	879	mso-fareast-font-family:"Times New Roman";
	880	mso-fareast-theme-font:minor-fareast;}
	881	span.MsoIntenseReference
	882	{mso-style-priority:32;
	883	mso-style-unhide:no;
	884	mso-style-qformat:yes;
	885	font-variant:small-caps;
	886	color:#C0504D;
	887	letter-spacing:.25pt;
	888	font-weight:bold;
	889	text-decoration:underline;
	890	text-underline:single;}
	891	span.Heading1Char
	892	{mso-style-name:"Heading 1 Char";
	893	mso-style-priority:9;
	894	mso-style-unhide:no;
	895	mso-style-locked:yes;
	896	mso-style-link:"Heading 1";
[1718]	897	font-family:"Times New Roman",serif;
[1705]	898	mso-ascii-font-family:"Times New Roman";
	899	mso-hansi-font-family:"Times New Roman";
	900	mso-bidi-font-family:"Times New Roman";
	901	font-weight:bold;}
	902	span.Heading2Char
	903	{mso-style-name:"Heading 2 Char";
	904	mso-style-noshow:yes;
	905	mso-style-priority:9;
	906	mso-style-unhide:no;
	907	mso-style-locked:yes;
	908	mso-style-link:"Heading 2";
[1718]	909	font-family:"Times New Roman",serif;
[1705]	910	mso-ascii-font-family:"Times New Roman";
	911	mso-hansi-font-family:"Times New Roman";
	912	mso-bidi-font-family:"Times New Roman";
	913	font-weight:bold;}
	914	span.Heading3Char
	915	{mso-style-name:"Heading 3 Char";
	916	mso-style-noshow:yes;
	917	mso-style-priority:9;
	918	mso-style-unhide:no;
	919	mso-style-locked:yes;
	920	mso-style-link:"Heading 3";
[1718]	921	font-family:"Times New Roman",serif;
[1705]	922	mso-ascii-font-family:"Times New Roman";
	923	mso-hansi-font-family:"Times New Roman";
	924	mso-bidi-font-family:"Times New Roman";
	925	font-weight:bold;}
	926	span.Heading4Char
	927	{mso-style-name:"Heading 4 Char";
	928	mso-style-noshow:yes;
	929	mso-style-priority:9;
	930	mso-style-unhide:no;
	931	mso-style-locked:yes;
	932	mso-style-link:"Heading 4";
[1718]	933	font-family:"Cambria",serif;
[1705]	934	mso-ascii-font-family:Cambria;
	935	mso-hansi-font-family:Cambria;
	936	color:#4F81BD;
	937	font-weight:bold;
	938	font-style:italic;}
	939	span.Heading5Char
	940	{mso-style-name:"Heading 5 Char";
	941	mso-style-noshow:yes;
	942	mso-style-priority:9;
	943	mso-style-unhide:no;
	944	mso-style-locked:yes;
	945	mso-style-link:"Heading 5";
[1718]	946	font-family:"Times New Roman",serif;
[1705]	947	mso-ascii-font-family:"Times New Roman";
	948	mso-hansi-font-family:"Times New Roman";
	949	mso-bidi-font-family:"Times New Roman";
	950	color:#4F4FFF;
	951	font-weight:bold;}
	952	span.HTMLPreformattedChar
	953	{mso-style-name:"HTML Preformatted Char";
	954	mso-style-noshow:yes;
	955	mso-style-priority:99;
	956	mso-style-unhide:no;
	957	mso-style-locked:yes;
	958	mso-style-link:"HTML Preformatted";
	959	font-family:"Courier New";
	960	mso-ascii-font-family:"Courier New";
	961	mso-hansi-font-family:"Courier New";
	962	mso-bidi-font-family:"Courier New";}
[2986]	963	p.msonormal0, li.msonormal0, div.msonormal0
	964	{mso-style-name:msonormal;
	965	mso-style-noshow:yes;
	966	mso-style-priority:99;
	967	mso-style-unhide:no;
	968	mso-margin-top-alt:auto;
	969	margin-right:0in;
	970	mso-margin-bottom-alt:auto;
	971	margin-left:0in;
	972	mso-pagination:widow-orphan;
	973	font-size:12.0pt;
	974	font-family:"Times New Roman",serif;
	975	mso-fareast-font-family:"Times New Roman";
	976	mso-fareast-theme-font:minor-fareast;}
[1705]	977	span.TitleChar
	978	{mso-style-name:"Title Char";
	979	mso-style-priority:10;
	980	mso-style-unhide:no;
	981	mso-style-locked:yes;
	982	mso-style-link:Title;
[1718]	983	font-family:"Cambria",serif;
[1705]	984	mso-ascii-font-family:Cambria;
	985	mso-hansi-font-family:Cambria;
	986	color:#17365D;
	987	letter-spacing:.25pt;}
	988	span.DocumentMapChar
	989	{mso-style-name:"Document Map Char";
	990	mso-style-noshow:yes;
	991	mso-style-priority:99;
	992	mso-style-unhide:no;
	993	mso-style-locked:yes;
	994	mso-style-link:"Document Map";
[1718]	995	font-family:"Tahoma",sans-serif;
[1705]	996	mso-ascii-font-family:Tahoma;
	997	mso-hansi-font-family:Tahoma;
	998	mso-bidi-font-family:Tahoma;}
	999	span.BalloonTextChar
	1000	{mso-style-name:"Balloon Text Char";
	1001	mso-style-noshow:yes;
	1002	mso-style-priority:99;
	1003	mso-style-unhide:no;
	1004	mso-style-locked:yes;
	1005	mso-style-link:"Balloon Text";
[1718]	1006	font-family:"Tahoma",sans-serif;
[1705]	1007	mso-ascii-font-family:Tahoma;
	1008	mso-hansi-font-family:Tahoma;
	1009	mso-bidi-font-family:Tahoma;}
	1010	p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst
	1011	{mso-style-name:msotitlecxspfirst;
	1012	mso-style-noshow:yes;
	1013	mso-style-priority:99;
	1014	mso-style-unhide:no;
	1015	margin:0in;
	1016	margin-bottom:.0001pt;
	1017	mso-pagination:widow-orphan;
	1018	font-size:26.0pt;
[1718]	1019	font-family:"Cambria",serif;
[1705]	1020	mso-fareast-font-family:"Times New Roman";
	1021	mso-fareast-theme-font:minor-fareast;
	1022	mso-bidi-font-family:"Times New Roman";
	1023	color:#17365D;
	1024	letter-spacing:.25pt;}
	1025	p.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle
	1026	{mso-style-name:msotitlecxspmiddle;
	1027	mso-style-noshow:yes;
	1028	mso-style-priority:99;
	1029	mso-style-unhide:no;
	1030	margin:0in;
	1031	margin-bottom:.0001pt;
	1032	mso-pagination:widow-orphan;
	1033	font-size:26.0pt;
[1718]	1034	font-family:"Cambria",serif;
[1705]	1035	mso-fareast-font-family:"Times New Roman";
	1036	mso-fareast-theme-font:minor-fareast;
	1037	mso-bidi-font-family:"Times New Roman";
	1038	color:#17365D;
	1039	letter-spacing:.25pt;}
	1040	p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast
	1041	{mso-style-name:msotitlecxsplast;
	1042	mso-style-noshow:yes;
	1043	mso-style-priority:99;
	1044	mso-style-unhide:no;
	1045	margin-top:0in;
	1046	margin-right:0in;
	1047	margin-bottom:15.0pt;
	1048	margin-left:0in;
	1049	mso-pagination:widow-orphan;
	1050	font-size:26.0pt;
[1718]	1051	font-family:"Cambria",serif;
[1705]	1052	mso-fareast-font-family:"Times New Roman";
	1053	mso-fareast-theme-font:minor-fareast;
	1054	mso-bidi-font-family:"Times New Roman";
	1055	color:#17365D;
	1056	letter-spacing:.25pt;}
	1057	p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
	1058	{mso-style-name:msolistparagraphcxspfirst;
	1059	mso-style-noshow:yes;
	1060	mso-style-priority:99;
	1061	mso-style-unhide:no;
	1062	margin-top:0in;
	1063	margin-right:0in;
	1064	margin-bottom:0in;
	1065	margin-left:.5in;
	1066	margin-bottom:.0001pt;
	1067	mso-pagination:widow-orphan;
	1068	font-size:12.0pt;
[1718]	1069	font-family:"Times New Roman",serif;
[1705]	1070	mso-fareast-font-family:"Times New Roman";
	1071	mso-fareast-theme-font:minor-fareast;}
	1072	p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
	1073	{mso-style-name:msolistparagraphcxspmiddle;
	1074	mso-style-noshow:yes;
	1075	mso-style-priority:99;
	1076	mso-style-unhide:no;
	1077	margin-top:0in;
	1078	margin-right:0in;
	1079	margin-bottom:0in;
	1080	margin-left:.5in;
	1081	margin-bottom:.0001pt;
	1082	mso-pagination:widow-orphan;
	1083	font-size:12.0pt;
[1718]	1084	font-family:"Times New Roman",serif;
[1705]	1085	mso-fareast-font-family:"Times New Roman";
	1086	mso-fareast-theme-font:minor-fareast;}
	1087	p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
	1088	{mso-style-name:msolistparagraphcxsplast;
	1089	mso-style-noshow:yes;
	1090	mso-style-priority:99;
	1091	mso-style-unhide:no;
	1092	margin-top:0in;
	1093	margin-right:0in;
	1094	margin-bottom:0in;
	1095	margin-left:.5in;
	1096	margin-bottom:.0001pt;
	1097	mso-pagination:widow-orphan;
	1098	font-size:12.0pt;
[1718]	1099	font-family:"Times New Roman",serif;
[1705]	1100	mso-fareast-font-family:"Times New Roman";
	1101	mso-fareast-theme-font:minor-fareast;}
	1102	p.msochpdefault, li.msochpdefault, div.msochpdefault
	1103	{mso-style-name:msochpdefault;
	1104	mso-style-noshow:yes;
	1105	mso-style-priority:99;
	1106	mso-style-unhide:no;
	1107	mso-margin-top-alt:auto;
	1108	margin-right:0in;
	1109	mso-margin-bottom-alt:auto;
	1110	margin-left:0in;
	1111	mso-pagination:widow-orphan;
	1112	font-size:10.0pt;
[1718]	1113	font-family:"Calibri",sans-serif;
[1705]	1114	mso-fareast-font-family:"Times New Roman";
[2986]	1115	mso-fareast-theme-font:minor-fareast;}
[1705]	1116	span.SpellE
	1117	{mso-style-name:"";
	1118	mso-spl-e:yes;}
	1119	span.GramE
	1120	{mso-style-name:"";
	1121	mso-gram-e:yes;}
	1122	.MsoChpDefault
	1123	{mso-style-type:export-only;
	1124	mso-default-props:yes;
	1125	font-size:10.0pt;
	1126	mso-ansi-font-size:10.0pt;
	1127	mso-bidi-font-size:10.0pt;
[1718]	1128	font-family:"Calibri",sans-serif;
[1705]	1129	mso-ascii-font-family:Calibri;
	1130	mso-hansi-font-family:Calibri;
	1131	mso-bidi-font-family:Calibri;}
	1132	@page WordSection1
	1133	{size:8.5in 11.0in;
	1134	margin:1.0in 1.0in 1.0in 1.0in;
	1135	mso-header-margin:.5in;
	1136	mso-footer-margin:.5in;
	1137	mso-paper-source:0;}
	1138	div.WordSection1
	1139	{page:WordSection1;}
	1140	/* List Definitions */
	1141	@list l0
	1142	{mso-list-id:82917343;
	1143	mso-list-type:hybrid;
	1144	mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
	1145	@list l0:level1
	1146	{mso-level-tab-stop:none;
	1147	mso-level-number-position:left;
	1148	margin-left:.75in;
	1149	text-indent:-.25in;}
	1150	@list l0:level2
	1151	{mso-level-number-format:alpha-lower;
	1152	mso-level-tab-stop:none;
	1153	mso-level-number-position:left;
	1154	margin-left:1.25in;
	1155	text-indent:-.25in;}
	1156	@list l0:level3
	1157	{mso-level-number-format:roman-lower;
	1158	mso-level-tab-stop:none;
	1159	mso-level-number-position:right;
	1160	margin-left:1.75in;
	1161	text-indent:-9.0pt;}
	1162	@list l0:level4
	1163	{mso-level-tab-stop:none;
	1164	mso-level-number-position:left;
	1165	margin-left:2.25in;
	1166	text-indent:-.25in;}
	1167	@list l0:level5
	1168	{mso-level-number-format:alpha-lower;
	1169	mso-level-tab-stop:none;
	1170	mso-level-number-position:left;
	1171	margin-left:2.75in;
	1172	text-indent:-.25in;}
	1173	@list l0:level6
	1174	{mso-level-number-format:roman-lower;
	1175	mso-level-tab-stop:none;
	1176	mso-level-number-position:right;
	1177	margin-left:3.25in;
	1178	text-indent:-9.0pt;}
	1179	@list l0:level7
	1180	{mso-level-tab-stop:none;
	1181	mso-level-number-position:left;
	1182	margin-left:3.75in;
	1183	text-indent:-.25in;}
	1184	@list l0:level8
	1185	{mso-level-number-format:alpha-lower;
	1186	mso-level-tab-stop:none;
	1187	mso-level-number-position:left;
	1188	margin-left:4.25in;
	1189	text-indent:-.25in;}
	1190	@list l0:level9
	1191	{mso-level-number-format:roman-lower;
	1192	mso-level-tab-stop:none;
	1193	mso-level-number-position:right;
	1194	margin-left:4.75in;
	1195	text-indent:-9.0pt;}
	1196	@list l1
	1197	{mso-list-id:236667377;
	1198	mso-list-type:hybrid;
	1199	mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
	1200	@list l1:level1
	1201	{mso-level-tab-stop:none;
	1202	mso-level-number-position:left;
	1203	margin-left:.75in;
	1204	text-indent:-.25in;}
	1205	@list l1:level2
	1206	{mso-level-number-format:alpha-lower;
	1207	mso-level-tab-stop:none;
	1208	mso-level-number-position:left;
	1209	margin-left:1.25in;
	1210	text-indent:-.25in;}
	1211	@list l1:level3
	1212	{mso-level-number-format:roman-lower;
	1213	mso-level-tab-stop:none;
	1214	mso-level-number-position:right;
	1215	margin-left:1.75in;
	1216	text-indent:-9.0pt;}
	1217	@list l1:level4
	1218	{mso-level-tab-stop:none;
	1219	mso-level-number-position:left;
	1220	margin-left:2.25in;
	1221	text-indent:-.25in;}
	1222	@list l1:level5
	1223	{mso-level-number-format:alpha-lower;
	1224	mso-level-tab-stop:none;
	1225	mso-level-number-position:left;
	1226	margin-left:2.75in;
	1227	text-indent:-.25in;}
	1228	@list l1:level6
	1229	{mso-level-number-format:roman-lower;
	1230	mso-level-tab-stop:none;
	1231	mso-level-number-position:right;
	1232	margin-left:3.25in;
	1233	text-indent:-9.0pt;}
	1234	@list l1:level7
	1235	{mso-level-tab-stop:none;
	1236	mso-level-number-position:left;
	1237	margin-left:3.75in;
	1238	text-indent:-.25in;}
	1239	@list l1:level8
	1240	{mso-level-number-format:alpha-lower;
	1241	mso-level-tab-stop:none;
	1242	mso-level-number-position:left;
	1243	margin-left:4.25in;
	1244	text-indent:-.25in;}
	1245	@list l1:level9
	1246	{mso-level-number-format:roman-lower;
	1247	mso-level-tab-stop:none;
	1248	mso-level-number-position:right;
	1249	margin-left:4.75in;
	1250	text-indent:-9.0pt;}
	1251	@list l2
	1252	{mso-list-id:533275380;
	1253	mso-list-type:hybrid;
	1254	mso-list-template-ids:-1319630076 -1606007952 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
	1255	@list l2:level1
	1256	{mso-level-tab-stop:none;
	1257	mso-level-number-position:left;
	1258	margin-left:.75in;
	1259	text-indent:-.25in;}
	1260	@list l2:level2
	1261	{mso-level-number-format:alpha-lower;
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	1556
	1557	<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
	1558
	1559	<div class=WordSection1>
	1560
[1718]	1561	<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge flipping in
	1562	GSAS-II<o:p></o:p></span></h1>
[1705]	1563
[4457]	1564	<P><BL>
	1565	<LI>Exercise files are created <A href="../FitPeaks/Fit Peaks.htm#kryptonite_peak_fit"
	1566	target="_blank">in this tutorial</a> (2nd section)
	1567	</BL></P><P></P>
	1568
[1705]	1569	<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
	1570
	1571	<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
	1572	of <span class=SpellE>jadarite</span> (aka kryptonite) from powder
[2986]	1573	diffraction data via charge flipping. This structure was originally solved by
	1574	Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
[1705]	1575
[1728]	1576	<p class=MsoNormal>If you have not done so already, start GSAS-II and open the
	1577	GSAS-II project file (I called it <span class=SpellE>jadarite.gpx</span>) you
	1578	saved from the second part of the peak fitting-indexing exercise. If you didnt
	1579	do that exercise, do it now.</p>
[1705]	1580
[1718]	1581	<h2>Step 1. Setup for Pawley refinement</h2>
[1705]	1582
	1583	<p class=MsoNormal>There are a number of steps that must be done in preparation
	1584	for a Pawley refinement after having completed the unit cell indexing and new
	1585	phase creation. These cover two things: one is to prepare the powder pattern
	1586	(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
	1587
	1588	<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
	1589	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
	1590	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
[1718]	1591	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1592	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
	1593	in the GSAS-II data tree for the PWDR data set and expand the plot so that the
	1594	region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
	1595	Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
	1596	mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
	1597	symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively
	1598	clear of peaks and makes a good place to end the calculations with a reflection
	1599	set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
[1718]	1600	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1601	minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span
	1602	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	1603	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1705]	1604	minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the
	1605	exact d-spacing (0.9945Å) using the mouse cursor on the plot.</p>
	1606
	1607	<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
	1608	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
	1609	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
[1718]	1610	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1611	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
	1612	Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
[1718]	1613	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1614	mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
[1718]	1615	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1616	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
	1617	profile</span></b> to recover the default values. The peak fitting done earlier
	1618	is over a much more limited range of 2<span style='font-family:Symbol;
	1619	mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
	1620	mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
	1621	symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
	1622	not extrapolate well over the wider range to be used in the Pawley refinement.
	1623	We will refine them again later.</p>
	1624
	1625	<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
	1626	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
	1627	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
[1718]	1628	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1629	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
	1630	Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
[1718]	1631	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1632	minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
	1633
	1634	<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
	1635	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
	1636	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Go
[1718]	1637	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1638	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
	1639	to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	1640	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1705]	1641	minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
[1718]	1642	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1643	minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
[2986]	1644	box and enter the d-spacing (<b style='mso-bidi-font-weight:normal'><span
	1645	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
	1646	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.9945</span></b>)
	1647	into the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	1648	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
	1649	class=SpellE>dmin</span></span></b> box.</p>
[1705]	1650
[2986]	1651	<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
	1652	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
	1653	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Also
	1654	set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	1655	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
	1656	minor-latin'>Pawley neg. wt.</span></b> to <b style='mso-bidi-font-weight:normal'><span
	1657	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
	1658	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.001;</span></b>
	1659	this will force all Pawley reflection intensities to be > 0.</p>
	1660
[1705]	1661	<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
[1718]	1662	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1663	mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
	1664
	1665	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
	1666	id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
	1667	path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
	1668	<v:stroke joinstyle="miter"/>
	1669	<v:formulas>
	1670	<v:f eqn="if lineDrawn pixelLineWidth 0"/>
	1671	<v:f eqn="sum @0 1 0"/>
	1672	<v:f eqn="sum 0 0 @1"/>
	1673	<v:f eqn="prod @2 1 2"/>
	1674	<v:f eqn="prod @3 21600 pixelWidth"/>
	1675	<v:f eqn="prod @3 21600 pixelHeight"/>
	1676	<v:f eqn="sum @0 0 1"/>
	1677	<v:f eqn="prod @6 1 2"/>
	1678	<v:f eqn="prod @7 21600 pixelWidth"/>
	1679	<v:f eqn="sum @8 21600 0"/>
	1680	<v:f eqn="prod @7 21600 pixelHeight"/>
	1681	<v:f eqn="sum @10 21600 0"/>
	1682	</v:formulas>
	1683	<v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
	1684	<o:lock v:ext="edit" aspectratio="t"/>
[2986]	1685	</v:shapetype><v:shape id="Picture_x0020_32" o:spid="_x0000_i1048" type="#_x0000_t75"
	1686	style='width:468pt;height:179.25pt;visibility:visible;mso-wrap-style:square'>
	1687	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image047.png" o:title=""/>
	1688	</v:shape><![endif]--><![if !vml]><img width=624 height=239
	1689	src="Charge%20Flipping%20in%20GSAS_files/image048.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
[1705]	1690
	1691	<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
[1718]	1692	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1693	mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
	1694	for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
[1718]	1695	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[2986]	1696	mso-hansi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>;
	1697	a dialog box will appear</p>
[1705]	1698
	1699	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1700	id="_x0000_i1047" type="#_x0000_t75" style='width:241.5pt;height:228.75pt;
	1701	visibility:visible;mso-wrap-style:square'>
	1702	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image049.png" o:title=""/>
	1703	</v:shape><![endif]--><![if !vml]><img width=322 height=305
	1704	src="Charge%20Flipping%20in%20GSAS_files/image050.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
[1705]	1705
[2986]	1706	<p class=MsoNormal>Select the one possibility; the desired data set will be
	1707	added to this phase for analysis. The data tab now shows the new data set;
	1708	check the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1709	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
	1710	button to see the full information</p>
	1711
	1712	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1713	id="_x0000_i1046" type="#_x0000_t75" style='width:442.5pt;height:378.75pt;
	1714	visibility:visible;mso-wrap-style:square'>
	1715	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image051.png" o:title=""/>
	1716	</v:shape><![endif]--><![if !vml]><img width=590 height=505
	1717	src="Charge%20Flipping%20in%20GSAS_files/image052.gif" v:shapes="_x0000_i1046"><![endif]></span></p>
[1705]	1718
	1719	<p class=MsoNormal>Ive stretched the window slightly to see the entire
	1720	contents. This is the location for all the phase dependent parameters for this
	1721	histogram. Notice that it includes phase fraction, size & <span
	1722	class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
	1723	and extinction corrections. The <span class=SpellE>Babinet</span> correction is
	1724	intended for protein work where a significant region of the structure is
	1725	disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
[2986]	1726	surfaces and preferred orientation correction curves.</p>
[1705]	1727
	1728	<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
[1718]	1729	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1730	mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
[1718]	1731	empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
	1732	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
	1733	mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
	1734	makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
	1735	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
	1736	minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
	1737	The table should list reflections 0-629. Select and check the <b
	1738	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	1739	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
	1740	column using the same technique you used for the peak list. </p>
[1705]	1741
	1742	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1743	id="Picture_x0020_28" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
	1744	height:246.75pt;visibility:visible;mso-wrap-style:square'>
	1745	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image053.png" o:title=""/>
	1746	</v:shape><![endif]--><![if !vml]><img width=624 height=329
	1747	src="Charge%20Flipping%20in%20GSAS_files/image054.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
[1705]	1748
	1749	<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
	1750	you didnt skip a step as it might not work correctly if you did.</p>
	1751
	1752	<h2>Step 2 Pawley refinement</h2>
	1753
	1754	<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
[1718]	1755	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1756	minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
	1757	the main GSAS-II data tree window. Before it begins a backup of the project
	1758	file is made; the name will be jadarite.bck0.gpx. It can be used to recover
	1759	from a bad refinement. A progress dialog box will appear showing the residual
	1760	as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
[2986]	1761	~15.0%; a dialog box appears asking if you wish to load the result. Press <b
[1718]	1762	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1763	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
[2986]	1764	To see the plot select the PWDR line in the GSAS-II data tree (Ive adjusted
	1765	the width and height).</p>
[1705]	1766
	1767	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1768	id="Picture_x0020_26" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
[1705]	1769	height:450pt;visibility:visible;mso-wrap-style:square'>
	1770	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
[1728]	1771	</v:shape><![endif]--><![if !vml]><img width=700 height=600
[2986]	1772	src="Charge%20Flipping%20in%20GSAS_files/image055.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
[1705]	1773
	1774	<p class=MsoNormal>It is evident from examining the plot that improvement can
	1775	be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
[1718]	1776	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1777	minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
	1778	the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
[1718]	1779	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1780	mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
[1718]	1781	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1782	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
	1783	I obtained a new residual of 10.36%.</p>
	1784
	1785	<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
[1718]	1786	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1787	mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
	1788	data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight:
[1718]	1789	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1790	minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight:
[1718]	1791	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1792	minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
[1718]	1793	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1794	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<b
[1718]	1795	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1796	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
	1797	class=GramE>X</span> </span></b>&<b style='mso-bidi-font-weight:normal'><span
[1718]	1798	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1799	mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <b style='mso-bidi-font-weight:
[1718]	1800	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1801	minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I
	1802	obtained an improved residual of 9.7% with a much better fit at the high angle
	1803	part of the pattern.</p>
	1804
	1805	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1806	id="Picture_x0020_27" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
[1705]	1807	height:450pt;visibility:visible;mso-wrap-style:square'>
	1808	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
[1728]	1809	</v:shape><![endif]--><![if !vml]><img width=700 height=600
[2986]	1810	src="Charge%20Flipping%20in%20GSAS_files/image056.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
[1705]	1811
	1812	<p class=MsoNormal>This may be good enough to try charge flipping.</p>
	1813
	1814	<h2>Step 3 Charge flipping</h2>
	1815
	1816	<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
[1718]	1817	Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1818	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
	1819	and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	1820	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1705]	1821	minor-latin'>Charge flip controls</span></b> in the middle of the <b
[1718]	1822	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1823	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
	1824	tab.</p>
	1825
	1826	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	1827	mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
	1828	"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
	1829	</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
[1718]	1830	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1831	mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
[1718]	1832	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1833	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
	1834	11bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
	1835	set to be used those in <b style='mso-bidi-font-weight:normal'><span
[1718]	1836	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[2986]	1837	mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR data
	1838	set; these should match the Pawley reflection set.</p>
[1705]	1839
	1840	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	1841	mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
	1842	"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
	1843	</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
[1718]	1844	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1845	mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
[1718]	1846	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1847	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
	1848	controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
[1718]	1849	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1850	mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search
	1851	routine.</p>
	1852
	1853	<p class=MsoNormal>For powder data it is not usually advisable to select a <b
[1718]	1854	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1855	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
	1856	element</span></b>; if selected a periodic table appears select an element or
[1718]	1857	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1858	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None</span></b>.
[1718]	1859	The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1860	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
	1861	defines the map spacing and thus the extent of the reflection set; the observed
	1862	reflection set is zero filled to this limit for charge flipping. The <b
[1718]	1863	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1864	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
[1718]	1865	and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1866	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
	1867	determine the lower threshold and upper limit for charge flipping,
	1868	respectively. The latter is used to avoid Uranium solutions in the result.
	1869	Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	1870	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1705]	1871	minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
	1872	ones. The default (<b style='mso-bidi-font-weight:normal'><span
[1718]	1873	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1874	mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p>
	1875
	1876	<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
[1718]	1877	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1878	mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
	1879	progress bar dialog will appear that tracks the residual found in each charge
	1880	flipping cycle. It will quickly drop to some level and then perhaps drop again
	1881	into the 20-30% range for a successful charge flipping run. Press <b
[1718]	1882	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1883	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
	1884	to stop the charge flipping; a peak list and a drawing of the solution will
	1885	appear. One of my runs gave</p>
	1886
	1887	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1888	id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
	1889	height:240pt;visibility:visible;mso-wrap-style:square'>
	1890	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image057.png" o:title=""/>
	1891	</v:shape><![endif]--><![if !vml]><img width=624 height=320
	1892	src="Charge%20Flipping%20in%20GSAS_files/image058.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
[1705]	1893
	1894	<p class=MsoNormal><o:p> </o:p></p>
	1895
	1896	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1897	id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:352.5pt;
	1898	height:304.5pt;visibility:visible;mso-wrap-style:square'>
	1899	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image059.png" o:title=""/>
	1900	</v:shape><![endif]--><![if !vml]><img width=470 height=406
	1901	src="Charge%20Flipping%20in%20GSAS_files/image060.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
[1705]	1902
	1903	<p class=MsoNormal>The result looks very promising! Charge flipping operates
	1904	without regard to symmetry and GSAS-II attempts to locate the map with respect
	1905	to the symmetry elements from the computed reflection phases. Errors in these
	1906	phases can disrupt this process so that the map and peak positions are offset
	1907	from their true positions. To discover this and fix it, rotate the drawing
	1908	around to check that atom positions are related via the inversion center (the
	1909	multicolored cross in the center of the cell. NB: only works if structure has
	1910	an inversion center!). Avoid motions with the right mouse button pressed, this
	1911	moves the cross. To recover, press the <b style='mso-bidi-font-weight:normal'><span
[1718]	1912	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1913	mso-hansi-theme-font:minor-latin'>C</span></b> key to reset the cross to the
	1914	cell center. If you find an offset to the map, orient it so the offset is
	1915	horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
[1718]	1916	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1917	mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
[1718]	1918	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	1919	minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
[1718]	1920	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1921	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
[1718]	1922	or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1923	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
	1924	keys to shift the map and peaks as needed. The shift is in resolution units
	1925	(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
	1926	peak positions in the table are updated as the offset is changed. In this case,
	1927	I needed just a single step to correct the map offset. NB: you can use these
	1928	keys to move the result anywhere you wish, e.g. to select a different origin
	1929	for the structure but pay attention to the location of symmetry elements.</p>
	1930
	1931	<h2>Step 4 Obtain solution from charge flip result</h2>
	1932
	1933	<p class=MsoNormal>The next step is to extract the unique peak positions from
	1934	the map and make atoms out of them. The map peak list is sorted with the
	1935	highest peak first; you can change the sorting to be along any of the column
	1936	headings in the table by a single click on the desired heading. The <span
	1937	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	1938	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1705]	1939	minor-latin'>dzero</span></b></span> column gives the distance of each peak
	1940	from the origin. The menu items under Map peaks give you several tools to aid
[1718]	1941	in the peak selection process, we will just use a couple in this example. I
	1942	have chosen to proceed by sorting the atoms by <span class=SpellE><b
	1943	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	1944	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>,
	1945	selecting all and then finding the unique ones. </p>
[1705]	1946
	1947	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	1948	mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
	1949	"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
	1950	</span></span></span><![endif]>Do a single click on the <span class=SpellE><b
[1718]	1951	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1952	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
	1953	column heading. This will sort the peaks in increasing distance from the
	1954	origin.</p>
	1955
	1956	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	1957	mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
	1958	"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
	1959	</span></span></span><![endif]>Do a single click on the upper left (empty) box
	1960	of the table. All entries will be colored grey indicating their selection.</p>
	1961
	1962	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	1963	mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
	1964	"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
	1965	</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
[1718]	1966	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	1967	mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
[2986]	1968	should select (grey) 13-14 out of 52 peak positions in the table and all should
	1969	be near the top of the list. They will be colored green in the plot. If more
	1970	are selected then check the map offset it may need a slight correction.</p>
[1705]	1971
	1972	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1973	id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
	1974	height:327.75pt;visibility:visible;mso-wrap-style:square'>
	1975	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image061.png" o:title=""/>
	1976	</v:shape><![endif]--><![if !vml]><img width=624 height=437
	1977	src="Charge%20Flipping%20in%20GSAS_files/image062.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
[1705]	1978
	1979	<p class=MsoNormal>These are now ready to turn into atoms. Do <b
[1718]	1980	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	1981	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
	1982	peaks/Move peaks</span></b>. The drawing will show white balls for each of the
	1983	selected positions and the <b style='mso-bidi-font-weight:normal'><span
[1718]	1984	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[2986]	1985	mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
[1705]	1986	atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
[2986]	1987	so 13 atoms should correspond to all but the Li & H atoms.</p>
[1705]	1988
	1989	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1990	id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:282.75pt;
	1991	height:244.5pt;visibility:visible;mso-wrap-style:square'>
	1992	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image063.png" o:title=""/>
	1993	</v:shape><![endif]--><![if !vml]><img width=377 height=326
	1994	src="Charge%20Flipping%20in%20GSAS_files/image064.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
[1705]	1995
	1996	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	1997	id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
	1998	height:327.75pt;visibility:visible;mso-wrap-style:square'>
	1999	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image065.png" o:title=""/>
	2000	</v:shape><![endif]--><![if !vml]><img width=624 height=437
	2001	src="Charge%20Flipping%20in%20GSAS_files/image066.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
[1705]	2002
	2003	<p class=MsoNormal>The atom names indicate the peak magnitude to aid
	2004	identification (M100 for the largest in the <b style='mso-bidi-font-weight:
[1718]	2005	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2006	minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
	2007	may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
[1718]	2008	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2009	mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
	2010	them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
[1718]	2011	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2012	mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
[1718]	2013	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2014	minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
	2015	and then selecting a position in the table with the <b style='mso-bidi-font-weight:
[1718]	2016	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2017	minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
	2018	Linux machines the <b style='mso-bidi-font-weight:normal'><span
[1718]	2019	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2020	mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
	2021	the operating system; use <b style='mso-bidi-font-weight:normal'><span
[1718]	2022	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[2986]	2023	mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms.
	2024	My list is now </p>
[1705]	2025
	2026	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2027	id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
	2028	height:327.75pt;visibility:visible;mso-wrap-style:square'>
	2029	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image067.png" o:title=""/>
	2030	</v:shape><![endif]--><![if !vml]><img width=624 height=437
	2031	src="Charge%20Flipping%20in%20GSAS_files/image068.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
[1705]	2032
	2033	<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
[1718]	2034	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2035	mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
[1718]	2036	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2037	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
[2986]	2038	menu to make the drawing reflect the change in atom ordering. Go to Draw Atoms
	2039	and double click the upper left box (empty); the entire table will be selected
	2040	(gray). Then do Edit Figure/Fill Unit Cell; the structure will be redrawn with
	2041	all the equivalent positions shown.</p>
[1705]	2042
[2986]	2043	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
	2044	id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:306.75pt;
	2045	height:266.25pt;visibility:visible;mso-wrap-style:square'>
	2046	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image069.png" o:title=""/>
	2047	</v:shape><![endif]--><![if !vml]><img width=409 height=355
	2048	src="Charge%20Flipping%20in%20GSAS_files/image070.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
[1705]	2049
[2986]	2050	<p class=MsoNormal>To proceed, one could select an atom and see its bonding
	2051	pattern with its neighbors to identify it. Then pick its neighbors and identify
	2052	them continuing on until all atoms are identified. In my case this would be:</p>
	2053
[1705]	2054	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2055	mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
	2056	"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
[2986]	2057	</span></span></span><![endif]>Go to the Atoms tab and pick M83; it is bonded
	2058	to 4 neighbors (two are in next cell) as a tetrahedron. Probably Si. Change its
	2059	Type. The plot will change the green (as selected) ball to a gold colored one
	2060	(the color assigned to Si). You may have to rock the structure slightly to make
	2061	the change happen. The equivalent ones are also shown; some show the four
	2062	neighbors as a tetrahedron.</p>
[1705]	2063
	2064	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2065	mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
	2066	"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
	2067	</span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
	2068	shift left mouse button on each will select them. The atoms will change from
	2069	green to red.</p>
	2070
	2071	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2072	mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
	2073	"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
	2074	</span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p>
	2075
	2076	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2077	mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
	2078	"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
	2079	</span></span></span><![endif]>And so on until each atom is identified. NB: the
[1728]	2080	Na & Li (if seen) atoms will be relatively isolated.</p>
[1705]	2081
	2082	<p class=MsoNormal>When I finished my structure looked like</p>
	2083
	2084	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2085	id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:366.75pt;
	2086	height:318.75pt;visibility:visible;mso-wrap-style:square'>
	2087	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image071.png" o:title=""/>
	2088	</v:shape><![endif]--><![if !vml]><img width=489 height=425
	2089	src="Charge%20Flipping%20in%20GSAS_files/image072.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
[1705]	2090
	2091	<p class=MsoNormal>The original charge flipping solution is still visible and
	2092	the atoms are now identified.</p>
	2093
	2094	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2095	id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
	2096	height:228.75pt;visibility:visible;mso-wrap-style:square'>
	2097	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image073.png" o:title=""/>
	2098	</v:shape><![endif]--><![if !vml]><img width=624 height=305
	2099	src="Charge%20Flipping%20in%20GSAS_files/image074.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
[1705]	2100
[2986]	2101	<p class=MsoNormal>Interestingly the atoms identified exactly matched with the magnitudes
	2102	of the charge flip map peaks with Si & Na near the top and B at the bottom.</p>
[1705]	2103
	2104	<p class=MsoNormal>Now one can safely remove the map peaks (do <b
[1718]	2105	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2106	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
	2107	peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
[1718]	2108	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2109	mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
	2110	charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
[1718]	2111	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2112	mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
[1718]	2113	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2114	minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
[1718]	2115	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2116	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
	2117	tab). After dressing up the drawing by making the Na atom van der Waals spheres
	2118	and the rest as balls and sticks I have a nice drawing of the structure
	2119	(without the Li and H atoms though).</p>
	2120
	2121	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2122	id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:395.25pt;
	2123	height:341.25pt;visibility:visible;mso-wrap-style:square'>
	2124	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image075.png" o:title=""/>
	2125	</v:shape><![endif]--><![if !vml]><img width=527 height=455
	2126	src="Charge%20Flipping%20in%20GSAS_files/image076.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
[1705]	2127
	2128	<p class=MsoNormal>Save the project file; the next step is to complete the
[1718]	2129	structure by finding the Li and H atoms and then doing the Rietveld refinement
	2130	on the completed structure.</p>
[1705]	2131
	2132	<h2>Step 5 Complete the structure</h2>
	2133
	2134	<p class=MsoNormal>To complete the structure you will need to perform a
[2986]	2135	preliminary Rietveld refinement. This will make the atom positions more accurate
	2136	and prepare a set of calculated structure factors needed to generate a
[1718]	2137	difference Fourier map good enough to reveal the Li atom position and maybe the
	2138	H-atom as well. There are a number of steps needed to set all the controls from
	2139	the previous Pawley refinement to get a successful start for the Rietveld
	2140	refinement.</p>
[1705]	2141
	2142	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2143	mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
	2144	"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
	2145	</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
[1718]	2146	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2147	mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
	2148	GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
[1718]	2149	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2150	mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You dont want to
	2151	start with these when the scale factor is unknown.</p>
	2152
	2153	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2154	mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
	2155	"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
	2156	</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
[1718]	2157	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2158	mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
[1718]	2159	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2160	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
	2161	scale factor</span></b> box. This is the scale factor for the data set. You may
	2162	want to change the <b style='mso-bidi-font-weight:normal'><span
[1718]	2163	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2164	mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
	2165	will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	2166	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1705]	2167	minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
	2168	it later.</p>
	2169
	2170	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2171	mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
	2172	"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
	2173	</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
[1718]	2174	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2175	mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
[1718]	2176	uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2177	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
	2178	cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
[1718]	2179	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2180	mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
	2181	latter is most important; if you forget you will just get another Pawley
	2182	refinement!</p>
	2183
	2184	<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
[1718]	2185	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2186	mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
	2187	GSAS-II data tree menu; all that was refined is scale and background. I got <span
	2188	class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear
	2189	intensity differences; the atom positions obviously need refinement.</p>
	2190
	2191	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2192	id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:425.25pt;
	2193	height:364.5pt;visibility:visible;mso-wrap-style:square'>
	2194	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image077.png" o:title=""/>
	2195	</v:shape><![endif]--><![if !vml]><img width=567 height=486
	2196	src="Charge%20Flipping%20in%20GSAS_files/image078.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
[1705]	2197
	2198	<p class=MsoNormal>Ive shifted & zoomed in to make the differences more
	2199	obvious.</p>
	2200
	2201	<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
[1718]	2202	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2203	mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
[1718]	2204	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2205	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
	2206	tab. The double click the <b style='mso-bidi-font-weight:normal'><span
[1718]	2207	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2208	mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
	2209	box will appear, select the <b style='mso-bidi-font-weight:normal'><span
[1718]	2210	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2211	mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b
[1718]	2212	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2213	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
	2214	The atoms table will show the refinement controls</p>
	2215
	2216	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2217	id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
	2218	height:228.75pt;visibility:visible;mso-wrap-style:square'>
	2219	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image079.png" o:title=""/>
	2220	</v:shape><![endif]--><![if !vml]><img width=624 height=305
	2221	src="Charge%20Flipping%20in%20GSAS_files/image080.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
[1705]	2222
	2223	<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
[1718]	2224	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2225	mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
	2226	class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
	2227	parameters (in the <b style='mso-bidi-font-weight:normal'><span
[1718]	2228	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2229	mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
[1718]	2230	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2231	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
[1718]	2232	and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2233	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
	2234	parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
[1718]	2235	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2236	mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
[1718]	2237	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2238	minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
[1718]	2239	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2240	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
	2241	<span class=GramE><b style='mso-bidi-font-weight:normal'><span
[1718]	2242	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2243	mso-hansi-theme-font:minor-latin'>X</span></b></span> & <b
[1718]	2244	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2245	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
	2246	My refinement improved slightly to Rwp~14.5%. Lets see if a difference Fourier
	2247	map will show anything.<br>
[1718]	2248	Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2249	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
[2986]	2250	General</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
	2251	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
	2252	mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> are midway
	2253	down the window.</p>
[1705]	2254
	2255	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2256	mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
	2257	"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
	2258	</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
[1718]	2259	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2260	minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b
[1718]	2261	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2262	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b>
[1718]	2263	for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2264	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
	2265
	2266	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2267	mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
	2268	"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
	2269	</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
[1718]	2270	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2271	mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
[1718]	2272	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2273	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
	2274	set from</span></b> item (the only choice). The Fourier calculation will use
	2275	the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
[1718]	2276	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2277	mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
	2278	data set.</p>
	2279
	2280	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2281	mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
	2282	"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
	2283	</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
[1718]	2284	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2285	mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
[1718]	2286	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2287	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
	2288	tab window. The map will be computed via fast Fourier techniques and is very
[1728]	2289	fast. A few lines summarizing the map is printed on the console, the structure
	2290	plot may show a single green dot somewhere (it could be hidden beneath an
	2291	atom!), this is the highest point in the map.</p>
[1705]	2292
	2293	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2294	mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
	2295	"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
	2296	</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
[1718]	2297	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2298	mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
[1718]	2299	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2300	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
	2301	level</span></b> slider until something appears on the map.</p>
	2302
	2303	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2304	id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
	2305	height:228.75pt;visibility:visible;mso-wrap-style:square'>
	2306	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image081.png" o:title=""/>
	2307	</v:shape><![endif]--><![if !vml]><img width=624 height=305
	2308	src="Charge%20Flipping%20in%20GSAS_files/image082.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
[1705]	2309
	2310	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2311	id="Picture_x0020_53" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:392.25pt;
	2312	height:340.5pt;visibility:visible;mso-wrap-style:square'>
	2313	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image083.png" o:title=""/>
	2314	</v:shape><![endif]--><![if !vml]><img width=523 height=454
	2315	src="Charge%20Flipping%20in%20GSAS_files/image084.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
[1705]	2316
[1718]	2317	<p class=MsoNormal>What is drawn here are green dots whose size are
	2318	proportional to the electron density. These are the Li atom positions. There
	2319	are several ways within GSAS-II to add it to the atom list. One is to do <b
	2320	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	2321	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
	2322	map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
	2323	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
	2324	mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
	2325	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	2326	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
[2986]	2327	tab much the same way we did earlier in this exercise. Another is to get the atom
	2328	position directly from the map, we will do that now.</p>
[1705]	2329
	2330	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2331	mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
	2332	"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
	2333	</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
[1718]	2334	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2335	mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
	2336
	2337	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2338	mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
	2339	"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
	2340	</span></span></span><![endif]>Using the mouse, position the multicolored cross
	2341	directly in the center of one of the presumed Li atom peaks. Rotate the drawing
[1728]	2342	around with the left mouse button and shift the cross with the right mouse
	2343	button. You can zoom in using the roll wheel on the mouse (or else use the <b
[1718]	2344	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2345	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
	2346	distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
[1718]	2347	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2348	mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
	2349	lacks a wheel).</p>
	2350
	2351	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2352	id="Picture_x0020_54" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:342pt;
	2353	height:294.75pt;visibility:visible;mso-wrap-style:square'>
	2354	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image085.png" o:title=""/>
	2355	</v:shape><![endif]--><![if !vml]><img width=456 height=393
	2356	src="Charge%20Flipping%20in%20GSAS_files/image086.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
[1705]	2357
	2358	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2359	mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
	2360	"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
	2361	</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
[1718]	2362	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[2986]	2363	mso-hansi-theme-font:minor-latin'>Edit Atoms/Insert view point</span></b>, a
	2364	white ball will appear at the selected position and an H-atom (name = <b
[1718]	2365	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2366	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
	2367	will be appended to the end of the atom list.</p>
	2368
	2369	<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
	2370	mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
	2371	"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
	2372	</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
[1718]	2373	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2374	mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
[1718]	2375	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2376	minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
	2377	and the ball color/size will change to that for Li.</p>
	2378
	2379	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2380	id="Picture_x0020_55" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:306.75pt;
	2381	height:264.75pt;visibility:visible;mso-wrap-style:square'>
	2382	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image087.png" o:title=""/>
	2383	</v:shape><![endif]--><![if !vml]><img width=409 height=353
	2384	src="Charge%20Flipping%20in%20GSAS_files/image088.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
[1705]	2385
	2386	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[2986]	2387	id="Picture_x0020_56" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
	2388	height:228.75pt;visibility:visible;mso-wrap-style:square'>
	2389	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image089.png" o:title=""/>
	2390	</v:shape><![endif]--><![if !vml]><img width=624 height=305
	2391	src="Charge%20Flipping%20in%20GSAS_files/image090.gif" v:shapes="Picture_x0020_56"><![endif]></span></p>
[1705]	2392
	2393	<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
[1718]	2394	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2395	mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
[1718]	2396	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2397	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
	2398	for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
[1718]	2399	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2400	mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
[1728]	2401	GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
	2402	~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
	2403	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
	2404	mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
	2405	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	2406	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
	2407	and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
[1718]	2408	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
[1728]	2409	minor-latin'>Calculate/Refine</span></b>. My residual is now <span
	2410	class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
[1705]	2411
	2412	<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
[1718]	2413	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2414	mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
[1718]	2415	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2416	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
	2417	map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
[1718]	2418	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2419	mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
[1718]	2420	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2421	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
	2422	tab.</p>
	2423
	2424	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
	2425	id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
	2426	height:302.25pt;visibility:visible;mso-wrap-style:square'>
	2427	<v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
	2428	cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
[1728]	2429	</v:shape><![endif]--><![if !vml]><img width=464 height=403
[2986]	2430	src="Charge%20Flipping%20in%20GSAS_files/image091.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
[1705]	2431
	2432	<p class=MsoNormal>I moved the cross to a very interesting feature of the map
	2433	and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
[1718]	2434	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2435	minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
[1718]	2436	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[1705]	2437	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
	2438	tab and change the <b style='mso-bidi-font-weight:normal'><span
[1718]	2439	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[1705]	2440	mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
[1718]	2441	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1705]	2442	minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
	2443	already but this step changes the name from <b style='mso-bidi-font-weight:
[1718]	2444	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[1728]	2445	minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the <b
	2446	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
	2447	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
	2448	without varying any of the H-atom parameters; my final <span class=SpellE>Rwp</span>
	2449	= 10.69% (you dont get much improvement for adding an H-atom to an oxide
	2450	structure).</p>
[1705]	2451
	2452	</div>
	2453
	2454	</body>
	2455
	2456	</html>

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