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source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3623

Last change on this file since 3623 was 3623, checked in by vondreele, 5 years ago
revise to match new version of magnetism stuff
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839	margin-bottom:.0001pt;
840	mso-add-space:auto;
841	mso-pagination:widow-orphan;
842	border:none;
843	mso-border-bottom-alt:solid #5B9BD5 1.0pt;
844	mso-border-bottom-themecolor:accent1;
845	padding:0in;
846	mso-padding-alt:0in 0in 4.0pt 0in;
847	font-size:26.0pt;
848	font-family:"Calibri Light",sans-serif;
849	mso-ascii-font-family:"Calibri Light";
850	mso-ascii-theme-font:major-latin;
851	mso-fareast-font-family:"Times New Roman";
852	mso-fareast-theme-font:major-fareast;
853	mso-hansi-font-family:"Calibri Light";
854	mso-hansi-theme-font:major-latin;
855	mso-bidi-font-family:"Times New Roman";
856	mso-bidi-theme-font:major-bidi;
857	color:#323E4F;
858	mso-themecolor:text2;
859	mso-themeshade:191;
860	letter-spacing:.25pt;
861	mso-font-kerning:14.0pt;}
862	p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
863	{mso-style-noshow:yes;
864	mso-style-priority:10;
865	mso-style-unhide:no;
866	mso-style-qformat:yes;
867	mso-style-link:"Title Char";
868	mso-style-next:Normal;
869	mso-style-type:export-only;
870	margin:0in;
871	margin-bottom:.0001pt;
872	mso-add-space:auto;
873	mso-pagination:widow-orphan;
874	border:none;
875	mso-border-bottom-alt:solid #5B9BD5 1.0pt;
876	mso-border-bottom-themecolor:accent1;
877	padding:0in;
878	mso-padding-alt:0in 0in 4.0pt 0in;
879	font-size:26.0pt;
880	font-family:"Calibri Light",sans-serif;
881	mso-ascii-font-family:"Calibri Light";
882	mso-ascii-theme-font:major-latin;
883	mso-fareast-font-family:"Times New Roman";
884	mso-fareast-theme-font:major-fareast;
885	mso-hansi-font-family:"Calibri Light";
886	mso-hansi-theme-font:major-latin;
887	mso-bidi-font-family:"Times New Roman";
888	mso-bidi-theme-font:major-bidi;
889	color:#323E4F;
890	mso-themecolor:text2;
891	mso-themeshade:191;
892	letter-spacing:.25pt;
893	mso-font-kerning:14.0pt;}
894	p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
895	{mso-style-noshow:yes;
896	mso-style-priority:10;
897	mso-style-unhide:no;
898	mso-style-qformat:yes;
899	mso-style-link:"Title Char";
900	mso-style-next:Normal;
901	mso-style-type:export-only;
902	margin-top:0in;
903	margin-right:0in;
904	margin-bottom:15.0pt;
905	margin-left:0in;
906	mso-add-space:auto;
907	mso-pagination:widow-orphan;
908	border:none;
909	mso-border-bottom-alt:solid #5B9BD5 1.0pt;
910	mso-border-bottom-themecolor:accent1;
911	padding:0in;
912	mso-padding-alt:0in 0in 4.0pt 0in;
913	font-size:26.0pt;
914	font-family:"Calibri Light",sans-serif;
915	mso-ascii-font-family:"Calibri Light";
916	mso-ascii-theme-font:major-latin;
917	mso-fareast-font-family:"Times New Roman";
918	mso-fareast-theme-font:major-fareast;
919	mso-hansi-font-family:"Calibri Light";
920	mso-hansi-theme-font:major-latin;
921	mso-bidi-font-family:"Times New Roman";
922	mso-bidi-theme-font:major-bidi;
923	color:#323E4F;
924	mso-themecolor:text2;
925	mso-themeshade:191;
926	letter-spacing:.25pt;
927	mso-font-kerning:14.0pt;}
928	a:link, span.MsoHyperlink
929	{mso-style-noshow:yes;
930	mso-style-priority:99;
931	color:blue;
932	text-decoration:underline;
933	text-underline:single;}
934	a:visited, span.MsoHyperlinkFollowed
935	{mso-style-noshow:yes;
936	mso-style-priority:99;
937	color:purple;
938	text-decoration:underline;
939	text-underline:single;}
940	p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
941	{mso-style-noshow:yes;
942	mso-style-priority:99;
943	mso-style-link:"Document Map Char";
944	margin:0in;
945	margin-bottom:.0001pt;
946	mso-pagination:widow-orphan;
947	font-size:8.0pt;
948	font-family:"Tahoma",sans-serif;
949	mso-fareast-font-family:"Times New Roman";
950	mso-fareast-theme-font:minor-fareast;}
951	p
952	{mso-style-noshow:yes;
953	mso-style-priority:99;
954	mso-margin-top-alt:auto;
955	margin-right:0in;
956	mso-margin-bottom-alt:auto;
957	margin-left:0in;
958	mso-pagination:widow-orphan;
959	font-size:12.0pt;
960	font-family:"Times New Roman",serif;
961	mso-fareast-font-family:"Times New Roman";
962	mso-fareast-theme-font:minor-fareast;}
963	pre
964	{mso-style-noshow:yes;
965	mso-style-priority:99;
966	mso-style-link:"HTML Preformatted Char";
967	margin:0in;
968	margin-bottom:.0001pt;
969	mso-pagination:widow-orphan;
970	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;
971	font-size:10.0pt;
972	font-family:"Courier New";
973	mso-fareast-font-family:"Times New Roman";}
974	p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
975	{mso-style-noshow:yes;
976	mso-style-priority:99;
977	mso-style-link:"Balloon Text Char";
978	margin:0in;
979	margin-bottom:.0001pt;
980	mso-pagination:widow-orphan;
981	font-size:8.0pt;
982	font-family:"Tahoma",sans-serif;
983	mso-fareast-font-family:"Times New Roman";
984	mso-fareast-theme-font:minor-fareast;}
985	span.MsoPlaceholderText
986	{mso-style-noshow:yes;
987	mso-style-priority:99;
988	mso-style-unhide:no;
989	color:gray;}
990	p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
991	{mso-style-noshow:yes;
992	mso-style-priority:1;
993	mso-style-unhide:no;
994	mso-style-qformat:yes;
995	mso-style-parent:"";
996	margin:0in;
997	margin-bottom:.0001pt;
998	mso-pagination:widow-orphan;
999	font-size:12.0pt;
1000	font-family:"Times New Roman",serif;
1001	mso-fareast-font-family:"Times New Roman";
1002	mso-fareast-theme-font:minor-fareast;}
1003	p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1004	{mso-style-noshow:yes;
1005	mso-style-priority:34;
1006	mso-style-unhide:no;
1007	mso-style-qformat:yes;
1008	margin-top:0in;
1009	margin-right:0in;
1010	margin-bottom:0in;
1011	margin-left:.5in;
1012	margin-bottom:.0001pt;
1013	mso-add-space:auto;
1014	mso-pagination:widow-orphan;
1015	font-size:12.0pt;
1016	font-family:"Times New Roman",serif;
1017	mso-fareast-font-family:"Times New Roman";
1018	mso-fareast-theme-font:minor-fareast;}
1019	p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1020	{mso-style-noshow:yes;
1021	mso-style-priority:34;
1022	mso-style-unhide:no;
1023	mso-style-qformat:yes;
1024	mso-style-type:export-only;
1025	margin-top:0in;
1026	margin-right:0in;
1027	margin-bottom:0in;
1028	margin-left:.5in;
1029	margin-bottom:.0001pt;
1030	mso-add-space:auto;
1031	mso-pagination:widow-orphan;
1032	font-size:12.0pt;
1033	font-family:"Times New Roman",serif;
1034	mso-fareast-font-family:"Times New Roman";
1035	mso-fareast-theme-font:minor-fareast;}
1036	p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1037	{mso-style-noshow:yes;
1038	mso-style-priority:34;
1039	mso-style-unhide:no;
1040	mso-style-qformat:yes;
1041	mso-style-type:export-only;
1042	margin-top:0in;
1043	margin-right:0in;
1044	margin-bottom:0in;
1045	margin-left:.5in;
1046	margin-bottom:.0001pt;
1047	mso-add-space:auto;
1048	mso-pagination:widow-orphan;
1049	font-size:12.0pt;
1050	font-family:"Times New Roman",serif;
1051	mso-fareast-font-family:"Times New Roman";
1052	mso-fareast-theme-font:minor-fareast;}
1053	p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1054	{mso-style-noshow:yes;
1055	mso-style-priority:34;
1056	mso-style-unhide:no;
1057	mso-style-qformat:yes;
1058	mso-style-type:export-only;
1059	margin-top:0in;
1060	margin-right:0in;
1061	margin-bottom:0in;
1062	margin-left:.5in;
1063	margin-bottom:.0001pt;
1064	mso-add-space:auto;
1065	mso-pagination:widow-orphan;
1066	font-size:12.0pt;
1067	font-family:"Times New Roman",serif;
1068	mso-fareast-font-family:"Times New Roman";
1069	mso-fareast-theme-font:minor-fareast;}
1070	span.MsoIntenseReference
1071	{mso-style-priority:32;
1072	mso-style-unhide:no;
1073	mso-style-qformat:yes;
1074	font-variant:small-caps;
1075	color:#ED7D31;
1076	mso-themecolor:accent2;
1077	letter-spacing:.25pt;
1078	font-weight:bold;
1079	text-decoration:underline;
1080	text-underline:single;}
1081	span.Heading1Char
1082	{mso-style-name:"Heading 1 Char";
1083	mso-style-priority:9;
1084	mso-style-unhide:no;
1085	mso-style-locked:yes;
1086	mso-style-link:"Heading 1";
1087	mso-ansi-font-size:24.0pt;
1088	mso-bidi-font-size:24.0pt;
1089	font-family:"Times New Roman",serif;
1090	mso-ascii-font-family:"Times New Roman";
1091	mso-fareast-font-family:"Times New Roman";
1092	mso-fareast-theme-font:minor-fareast;
1093	mso-hansi-font-family:"Times New Roman";
1094	mso-bidi-font-family:"Times New Roman";
1095	mso-font-kerning:18.0pt;
1096	font-weight:bold;}
1097	span.Heading2Char
1098	{mso-style-name:"Heading 2 Char";
1099	mso-style-noshow:yes;
1100	mso-style-priority:9;
1101	mso-style-unhide:no;
1102	mso-style-locked:yes;
1103	mso-style-link:"Heading 2";
1104	mso-ansi-font-size:18.0pt;
1105	mso-bidi-font-size:18.0pt;
1106	font-family:"Times New Roman",serif;
1107	mso-ascii-font-family:"Times New Roman";
1108	mso-fareast-font-family:"Times New Roman";
1109	mso-fareast-theme-font:minor-fareast;
1110	mso-hansi-font-family:"Times New Roman";
1111	mso-bidi-font-family:"Times New Roman";
1112	font-weight:bold;}
1113	span.Heading3Char
1114	{mso-style-name:"Heading 3 Char";
1115	mso-style-noshow:yes;
1116	mso-style-priority:9;
1117	mso-style-unhide:no;
1118	mso-style-locked:yes;
1119	mso-style-link:"Heading 3";
1120	mso-ansi-font-size:13.5pt;
1121	mso-bidi-font-size:13.5pt;
1122	font-family:"Times New Roman",serif;
1123	mso-ascii-font-family:"Times New Roman";
1124	mso-fareast-font-family:"Times New Roman";
1125	mso-fareast-theme-font:minor-fareast;
1126	mso-hansi-font-family:"Times New Roman";
1127	mso-bidi-font-family:"Times New Roman";
1128	font-weight:bold;}
1129	span.Heading4Char
1130	{mso-style-name:"Heading 4 Char";
1131	mso-style-noshow:yes;
1132	mso-style-priority:9;
1133	mso-style-unhide:no;
1134	mso-style-locked:yes;
1135	mso-style-link:"Heading 4";
1136	mso-ansi-font-size:13.0pt;
1137	mso-bidi-font-size:13.0pt;
1138	font-family:"Calibri Light",sans-serif;
1139	mso-ascii-font-family:"Calibri Light";
1140	mso-ascii-theme-font:major-latin;
1141	mso-fareast-font-family:"Times New Roman";
1142	mso-fareast-theme-font:major-fareast;
1143	mso-hansi-font-family:"Calibri Light";
1144	mso-hansi-theme-font:major-latin;
1145	mso-bidi-font-family:"Times New Roman";
1146	mso-bidi-theme-font:major-bidi;
1147	color:#5B9BD5;
1148	mso-themecolor:accent1;
1149	font-weight:bold;
1150	font-style:italic;}
1151	span.Heading5Char
1152	{mso-style-name:"Heading 5 Char";
1153	mso-style-noshow:yes;
1154	mso-style-priority:9;
1155	mso-style-unhide:no;
1156	mso-style-locked:yes;
1157	mso-style-link:"Heading 5";
1158	mso-ansi-font-size:12.0pt;
1159	mso-bidi-font-size:12.0pt;
1160	font-family:"Times New Roman",serif;
1161	mso-ascii-font-family:"Times New Roman";
1162	mso-fareast-font-family:"Times New Roman";
1163	mso-fareast-theme-font:minor-fareast;
1164	mso-hansi-font-family:"Times New Roman";
1165	mso-bidi-font-family:"Times New Roman";
1166	color:#4F4FFF;
1167	font-weight:bold;}
1168	span.HTMLPreformattedChar
1169	{mso-style-name:"HTML Preformatted Char";
1170	mso-style-noshow:yes;
1171	mso-style-priority:99;
1172	mso-style-unhide:no;
1173	mso-style-locked:yes;
1174	mso-style-link:"HTML Preformatted";
1175	font-family:"Courier New";
1176	mso-ascii-font-family:"Courier New";
1177	mso-fareast-font-family:"Times New Roman";
1178	mso-hansi-font-family:"Courier New";
1179	mso-bidi-font-family:"Courier New";}
1180	p.msonormal0, li.msonormal0, div.msonormal0
1181	{mso-style-name:msonormal;
1182	mso-style-noshow:yes;
1183	mso-style-priority:99;
1184	mso-style-unhide:no;
1185	mso-margin-top-alt:auto;
1186	margin-right:0in;
1187	mso-margin-bottom-alt:auto;
1188	margin-left:0in;
1189	mso-pagination:widow-orphan;
1190	font-size:12.0pt;
1191	font-family:"Times New Roman",serif;
1192	mso-fareast-font-family:"Times New Roman";
1193	mso-fareast-theme-font:minor-fareast;}
1194	span.TitleChar
1195	{mso-style-name:"Title Char";
1196	mso-style-priority:10;
1197	mso-style-unhide:no;
1198	mso-style-locked:yes;
1199	mso-style-link:Title;
1200	mso-ansi-font-size:26.0pt;
1201	mso-bidi-font-size:26.0pt;
1202	font-family:"Calibri Light",sans-serif;
1203	mso-ascii-font-family:"Calibri Light";
1204	mso-ascii-theme-font:major-latin;
1205	mso-fareast-font-family:"Times New Roman";
1206	mso-fareast-theme-font:major-fareast;
1207	mso-hansi-font-family:"Calibri Light";
1208	mso-hansi-theme-font:major-latin;
1209	mso-bidi-font-family:"Times New Roman";
1210	mso-bidi-theme-font:major-bidi;
1211	color:#323E4F;
1212	mso-themecolor:text2;
1213	mso-themeshade:191;
1214	letter-spacing:.25pt;
1215	mso-font-kerning:14.0pt;}
1216	span.DocumentMapChar
1217	{mso-style-name:"Document Map Char";
1218	mso-style-noshow:yes;
1219	mso-style-priority:99;
1220	mso-style-unhide:no;
1221	mso-style-locked:yes;
1222	mso-style-link:"Document Map";
1223	mso-ansi-font-size:8.0pt;
1224	mso-bidi-font-size:8.0pt;
1225	font-family:"Tahoma",sans-serif;
1226	mso-ascii-font-family:Tahoma;
1227	mso-fareast-font-family:"Times New Roman";
1228	mso-fareast-theme-font:minor-fareast;
1229	mso-hansi-font-family:Tahoma;
1230	mso-bidi-font-family:Tahoma;}
1231	span.BalloonTextChar
1232	{mso-style-name:"Balloon Text Char";
1233	mso-style-noshow:yes;
1234	mso-style-priority:99;
1235	mso-style-unhide:no;
1236	mso-style-locked:yes;
1237	mso-style-link:"Balloon Text";
1238	mso-ansi-font-size:8.0pt;
1239	mso-bidi-font-size:8.0pt;
1240	font-family:"Tahoma",sans-serif;
1241	mso-ascii-font-family:Tahoma;
1242	mso-fareast-font-family:"Times New Roman";
1243	mso-fareast-theme-font:minor-fareast;
1244	mso-hansi-font-family:Tahoma;
1245	mso-bidi-font-family:Tahoma;}
1246	span.SpellE
1247	{mso-style-name:"";
1248	mso-spl-e:yes;}
1249	span.GramE
1250	{mso-style-name:"";
1251	mso-gram-e:yes;}
1252	.MsoChpDefault
1253	{mso-style-type:export-only;
1254	mso-default-props:yes;
1255	font-size:10.0pt;
1256	mso-ansi-font-size:10.0pt;
1257	mso-bidi-font-size:10.0pt;
1258	font-family:"Calibri",sans-serif;
1259	mso-ascii-font-family:Calibri;
1260	mso-ascii-theme-font:minor-latin;
1261	mso-fareast-font-family:Calibri;
1262	mso-fareast-theme-font:minor-latin;
1263	mso-hansi-font-family:Calibri;
1264	mso-hansi-theme-font:minor-latin;
1265	mso-bidi-font-family:"Times New Roman";
1266	mso-bidi-theme-font:minor-bidi;}
1267	@page WordSection1
1268	{size:8.5in 11.0in;
1269	margin:1.0in 1.0in 1.0in 1.0in;
1270	mso-header-margin:.5in;
1271	mso-footer-margin:.5in;
1272	mso-paper-source:0;}
1273	div.WordSection1
1274	{page:WordSection1;}
1275	/* List Definitions */
1276	@list l0
1277	{mso-list-id:15860155;
1278	mso-list-type:hybrid;
1279	mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1280	@list l0:level1
1281	{mso-level-tab-stop:none;
1282	mso-level-number-position:left;
1283	margin-left:.75in;
1284	text-indent:-.25in;}
1285	@list l0:level2
1286	{mso-level-number-format:alpha-lower;
1287	mso-level-tab-stop:none;
1288	mso-level-number-position:left;
1289	margin-left:1.25in;
1290	text-indent:-.25in;}
1291	@list l0:level3
1292	{mso-level-number-format:roman-lower;
1293	mso-level-tab-stop:none;
1294	mso-level-number-position:right;
1295	margin-left:1.75in;
1296	text-indent:-9.0pt;}
1297	@list l0:level4
1298	{mso-level-tab-stop:none;
1299	mso-level-number-position:left;
1300	margin-left:2.25in;
1301	text-indent:-.25in;}
1302	@list l0:level5
1303	{mso-level-number-format:alpha-lower;
1304	mso-level-tab-stop:none;
1305	mso-level-number-position:left;
1306	margin-left:2.75in;
1307	text-indent:-.25in;}
1308	@list l0:level6
1309	{mso-level-number-format:roman-lower;
1310	mso-level-tab-stop:none;
1311	mso-level-number-position:right;
1312	margin-left:3.25in;
1313	text-indent:-9.0pt;}
1314	@list l0:level7
1315	{mso-level-tab-stop:none;
1316	mso-level-number-position:left;
1317	margin-left:3.75in;
1318	text-indent:-.25in;}
1319	@list l0:level8
1320	{mso-level-number-format:alpha-lower;
1321	mso-level-tab-stop:none;
1322	mso-level-number-position:left;
1323	margin-left:4.25in;
1324	text-indent:-.25in;}
1325	@list l0:level9
1326	{mso-level-number-format:roman-lower;
1327	mso-level-tab-stop:none;
1328	mso-level-number-position:right;
1329	margin-left:4.75in;
1330	text-indent:-9.0pt;}
1331	@list l1
1332	{mso-list-id:608973138;
1333	mso-list-type:hybrid;
1334	mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1335	@list l1:level1
1336	{mso-level-tab-stop:none;
1337	mso-level-number-position:left;
1338	margin-left:.25in;
1339	text-indent:-.25in;}
1340	@list l1:level2
1341	{mso-level-number-format:alpha-lower;
1342	mso-level-tab-stop:none;
1343	mso-level-number-position:left;
1344	margin-left:.75in;
1345	text-indent:-.25in;}
1346	@list l1:level3
1347	{mso-level-number-format:roman-lower;
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1679
1680	<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1681
1682	<div class=WordSection1>
1683
1684	<h1>Simple Magnetic Structures in GSAS-II </h1>
1685
1686	<p><b>A video version of this tutorial is available at <a
1687	href="https://anl.box.com/v/SimpleMagnetic" target="_blank">https://anl.box.com/v/SimpleMagnetic</a></b></p>
1688
1689	<h2>Introduction</h2>
1690
1691	<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1692	structure factor consists of two non-interacting components.</p>
1693
1694	<p class=MsoNormal><o:p> </o:p></p>
1695
1696	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1700	<v:formulas>
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1702	<v:f eqn="sum @0 1 0"/>
1703	<v:f eqn="sum 0 0 @1"/>
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1721
1722	<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1723	not polarized and there is only elastic scattering. The first term is the
1724	ordinary nuclear structure factor found for all crystalline materials and the
1725	second is the magnetic scattering. Note that the result is a sum of squares
1726	implying that the nuclear and magnetic scattering intensities are summed to
1727	give the total that is measured in a magnetic powder diffraction experiment.
1728	This allows us to model the structure as two separate crystalline phases; one
1729	consists of the arrangement of all the atoms in the crystal structure described
1730	with a conventional unit cell and space group (the chemical or sometimes
1731	"nuclear" structure), and the other contains only the magnetic atoms
1732	in a perhaps different unit cell with a magnetic space group to describe the
1733	atom and magnetic moment arrangement (the magnetic structure). Needless to say
1734	the magnetic ions only have one set of positions, both phases must describe the
1735	same atomic arrangement; positions of the magnetic ions will be linked, as
1736	needed, by constraints between the phases in order to maintain this
1737	arrangement.</p>
1738
1739	<p class=MsoNormal><o:p> </o:p></p>
1740
1741	<p class=MsoNormal>The magnetic scattering component has two factors</p>
1742
1743	<p class=MsoNormal><o:p> </o:p></p>
1744
1745	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1751
1752	<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1753	is a scalar containing the magnetic form factor (<span class=SpellE><i
1754	style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1755	moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1756	a scaling factor ~0.539x10<sup>-12</sup> cm and is on the same scale as the
1757	normal neutron scattering lengths. Thus, magnetic scattering intensities are
1758	similar to those from the chemical structure. The first term (<span
1759	class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1760	depends on the projection of the magnetic moment onto the scattering vector for
1761	the reflection. If the scattering vector (unit vector <span class=SpellE><b
1762	style='mso-bidi-font-weight:normal'>ε<sub>h</sub></b></span>) is parallel
1763	to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1764	then the magnetic scattering intensity is zero and is large if the vectors are
1765	perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1766	the structure by examining the observed magnetic intensities of low index
1767	reflections.</p>
1768
1769	<p class=MsoNormal><o:p> </o:p></p>
1770
1771	<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1772	magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1773	is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1774	strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1775	cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1776	ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1777	were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1778	providing the data).</p>
1779
1780	<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1781
1782	<p class=MsoNormal><o:p> </o:p></p>
1783
1784	<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1785
1786	<h3>Step 1: Read in the data file</h3>
1787
1788	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1789	text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1790	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1791	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
1792	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1793	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1794	minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1795	to read the data file into the current GSAS-II project. This read option is set
1796	to read any of the powder data formats defined for GSAS (angles in <span
1797	class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1798	the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1799	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1800	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1801	format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1802	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1803	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1804	format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1805	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
1806	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1807	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1808	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1809	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1810	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1811	menu entry to open this page and downloaded the exercise files (recommended),
1812	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1813	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1814	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1815	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1816	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1817	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1818	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1819	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1820	location where the files have been downloaded. (It is also possible to download
1821	them manually from <a
1822	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1823	In this case you will need to navigate to the download location manually.)<br>
1824	For this tutorial you should see the data file in the file browser, but if
1825	extensions on data files are not the expected ones, you may need to change the
1826	file type to <b style='mso-bidi-font-weight:normal'>All files (.)</b> to find
1827	the desired file.</span></p>
1828
1829	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1830	auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1831	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1832	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
1833	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1834	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1835	minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1836	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1837	minor-latin'> data</span> file in the first dialog and press <b
1838	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1839	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1840	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1841	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1842	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1843	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1844	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1846	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1847	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1848	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1849	minor-latin'>Yes</span></b></span> button to proceed.</p>
1850
1851	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1852	text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1853	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1854	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Since
1855	this data file does not define an instrument parameter file, a file dialog will
1856	appear for you to select the correct instrument parameter file. Select <b
1857	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1858	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1859	minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1860	the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1861	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1862	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1863	class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1864	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1865	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1866	minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1867
1868	<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1869	o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1870	visibility:visible;mso-wrap-style:square'>
1871	<v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1872	</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1873	src="SimpleMagnetic_files/image037.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1874
1875	<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1876	powder pattern</p>
1877
1878	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1879	id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:359.25pt;
1880	height:307.5pt;visibility:visible;mso-wrap-style:square'>
1881	<v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1882	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=410
1883	src="SimpleMagnetic_files/image047.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1884
1885	<h3>Step 2: Select Limits </h3>
1886
1887	<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1888	data than we need, so it is helpful to cut down the range and one probably
1889	doesnt want to use the two very broad peaks at the upper end of the pattern as
1890	they dont contain much information for the magnetic structure. One also should
1891	be careful in selecting the lower limit especially for magnetic structure
1892	studies as a small peak may be hidden at low angles that can decisively
1893	determine a magnetic structure (there are none in this example, but this issue
1894	will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1895	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1896	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1897	item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1898	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1899	data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1900	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1901	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1902	set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1903	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1904	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1905	and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1906	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1907	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1908	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1909	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1910	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1911	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1912	minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1913	to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1914	and the red upper limit is just below that last two broad peaks. You may also
1915	drag the limit lines to the desired location or place them by a left mouse
1916	click on a data point for the lower limit or a right click on a data point for
1917	the upper limit. The plot should look like</p>
1918
1919	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1920	id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:5in;
1921	height:308.25pt;visibility:visible;mso-wrap-style:square'>
1922	<v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1923	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=411
1924	src="SimpleMagnetic_files/image051.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1925
1926	<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1927
1928	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1929	text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1930	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1931	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
1932	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1933	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1934	minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1935	information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1936	option is set to read Crystallographic Information Files (CIF). Other submenu
1937	items will read phase information in other formats.<span
1938	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
1939	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1940	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1941	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1942	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1943	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1944	menu entry to open this page and downloaded the exercise files (recommended),
1945	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1946	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1947	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1948	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1949	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1950	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1951	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1952	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1953	location where the files have been downloaded. (It is also possible to download
1954	them manually from <a
1955	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1956	In this case you will need to navigate to the download location manually.)</span></p>
1957
1958	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1959	auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1960	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1961	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
1962	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1963	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1964	minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1965	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1966	minor-latin'> data</span> file in the first dialog and press <b
1967	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1968	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1969	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1970	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1971	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1972	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1973	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1974	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1975	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1976	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1977	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1978	minor-latin'>Yes</span></b></span> button to proceed. You will get the
1979	opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1980	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1981	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1982	to continue.</p>
1983
1984	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1985	auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1986	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1987	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Next
1988	is the histogram selection window; this connects the phase to the data so it
1989	can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1990
1991	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1992	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1993	o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
1994	visibility:visible;mso-wrap-style:square'>
1995	<v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
1996	</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
1997	src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1998
1999	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2000	the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2001	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2002	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2003	and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2005	minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2006	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2007	o:spid="_x0000_i1093" type="#_x0000_t75" style='width:340.5pt;height:175.5pt;
2008	visibility:visible;mso-wrap-style:square'>
2009	<v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2010	</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=234
2011	src="SimpleMagnetic_files/image078.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2012
2013	<h3>Step 4. Check powder pattern indexing</h3>
2014
2015	<p class=MsoNormal>Here the objective is to determine how the reflection
2016	positions generated from the chemical (nuclear) crystal structure lattice
2017	match up with the peaks observed for this antiferromagnet. </p>
2018
2019	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2020	text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2021	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2022	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
2023	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2024	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2025	minor-latin'>Unit Cells List</span></b> from the tree entries under the
2026	histogram (begins with PWDR); the Indexing controls will be shown<br>
2027	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2028	o:spid="_x0000_i1092" type="#_x0000_t75" style='width:341.25pt;height:122.25pt;
2029	visibility:visible;mso-wrap-style:square'>
2030	<v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2031	</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=163
2032	src="SimpleMagnetic_files/image080.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2033
2034	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2035	auto'>This can use lattice parameters & space groups to generate expected reflection
2036	positions to check against the peaks in the powder pattern. </p>
2037
2038	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2039	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2040	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2041	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>One
2042	could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2043	& enter lattice parameters by hand, but the easy way is to use the chemical
2044	lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2045	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2046	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2047	Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2048	appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2049	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2051	This was taken from the Phases present in this project; there could be more
2052	than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2053	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2054	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2055	Index/Refine/Import</span></b> menu item allows you to get lattice information
2056	from any one of the other phase containing files known to GSAS-II. Press <b
2057	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2058	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2059	minor-latin'>OK</span></b> and the Indexing controls will be change<br>
2060	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76"
2061	o:spid="_x0000_i1091" type="#_x0000_t75" style='width:345pt;height:109.5pt;
2062	visibility:visible;mso-wrap-style:square'>
2063	<v:imagedata src="SimpleMagnetic_files/image084.png" o:title=""/>
2064	</v:shape><![endif]--><![if !vml]><img border=0 width=460 height=146
2065	src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_76"><![endif]></span><br>
2066	showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
2067	class=SpellE>cif</span> file. Note that the space group is set to that of the space
2068	group for LaMnO<sub>3</sub> (P n m a) and the lines will reflect the extinction
2069	rules for this space group. </p>
2070
2071	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2072	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2073	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2074	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Change
2075	the space group to <b style='mso-bidi-font-weight:normal'><span
2076	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2077	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m <span
2078	class=SpellE>m</span> <span class=SpellE>m</span></span></b> to see all the
2079	lines for this lattice (near the bottom of the pull down); the indexing will
2080	immediately change<br style='mso-special-character:line-break'>
2081	<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
2082	<![endif]></p>
2083
2084	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2085	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2086	o:spid="_x0000_i1090" type="#_x0000_t75" style='width:342pt;height:293.25pt;
2087	visibility:visible;mso-wrap-style:square'>
2088	<v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2089	</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=391
2090	src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2091
2092	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2093	auto'>This is the reflection set for the <span class=SpellE>Bravais</span><span
2094	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2095	lattice <span class=SpellE>Pmmm</span> which includes reflections that may be
2096	space group extinct and/or magnetically extinct. N.B., a reflection that is
2097	extinct due to the chemical structure space group could still be allowed for
2098	magnetic scattering.</span></p>
2099
2100	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2101	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2102	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2103	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Zoom
2104	in on the lowest part of the pattern to see details of the indexing<br>
2105	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2106	o:spid="_x0000_i1089" type="#_x0000_t75" style='width:340.5pt;height:291.75pt;
2107	visibility:visible;mso-wrap-style:square'>
2108	<v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2109	</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=389
2110	src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2111
2112	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2113	auto'>Note that every observed peak is indexed (unfortunately the peak at
2114	~15.69°2Θ is probably a contaminant it doesnt exactly match the two
2115	calculated lines that straddle it).</p>
2116
2117	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2118	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2119	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2120	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Change
2121	the space group back to <b style='mso-bidi-font-weight:normal'><span
2122	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2123	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m n a</span></b>
2124	(near the bottom of the pull down); the indexing will immediately change</p>
2125
2126	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2127	auto'><span style='mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
2128	id="Picture_x0020_12" o:spid="_x0000_i1088" type="#_x0000_t75" style='width:342pt;
2129	height:293.25pt;visibility:visible;mso-wrap-style:square'>
2130	<v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2131	</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=391
2132	src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2133	Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2134	indexed; this is likely to be a <span class=GramE>magnetic</span> only peak as
2135	expected from an antiferromagnet; there is another at ~34.4°2Θ. Reset the
2136	space group to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2137	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2138	minor-latin;mso-bidi-theme-font:minor-latin'>P m <span class=SpellE>m</span> <span
2139	class=SpellE>m</span></span></b> and put the cursor on these two in turn; a
2140	popup box will tell you they are the (0,1,0) and (0,1,2) reflections. The two
2141	straddling the contaminating peak are the (1<span class=GramE>,0,0</span>) and
2142	(0,0,1) reflections; they may be magnetically extinct. There are others that
2143	show for <span class=SpellE>Pmmm</span> but vanish for <span class=SpellE>Pnma</span>
2144	and have no visible intensity. We dont know yet if they are magnetically
2145	allowed or are zero because of the magnetic moment direction.</p>
2146
2147	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2148	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2149	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2150	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Reset
2151	the space group to <b style='mso-bidi-font-weight:normal'><span
2152	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2153	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2154	the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2155	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2156	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2157	the tab will be changed showing some more options</p>
2158
2159	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2160	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2161	o:spid="_x0000_i1087" type="#_x0000_t75" style='width:339.75pt;height:123pt;
2162	visibility:visible;mso-wrap-style:square'>
2163	<v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2164	</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=164
2165	src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2166
2167	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2168	auto'><span class=GramE>and</span> the powder indexing lines will also change
2169	showing every line to be indexed for the magnetic space group P n m a.
2170	However there are other spin selections (8 in all!) that might be possible. We
2171	have to introduce some time reversal operations (or spin flips). These are
2172	given by a choice of <b style='mso-bidi-font-weight:normal'><span
2173	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2174	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
2175	or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2176	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2177	minor-latin'>black</span></b> for mx, my & <span class=SpellE>mz</span>
2178	(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting <b
2179	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2180	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2181	minor-latin'>black</span></b> or <b style='mso-bidi-font-weight:normal'><span
2182	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2183	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
2184	for each; each time the plot will show the allowed reflections. Unfortunately
2185	this is not very definitive for selecting the magnetic space group; 4 choices
2186	will index the 1<sup>st</sup> line & 4 will not. The allowed ones are <span
2187	class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb & <span
2188	class=SpellE>rbr</span> (b=black & r=red). In order to reject the <span
2189	class=SpellE>rrr</span> & <span class=SpellE>bbb</span> choices, you have
2190	to assume that the peak at ~15.69°2Θ is a contaminant and that the two
2191	reflections next to it 100 & 001 are indeed absent; this leaves two
2192	choices, <span class=SpellE>Pnma</span> and <span class=SpellE>Pnma</span>.
2193	If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2194	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2195	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2196	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2197	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2198	minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2199	appear showing the magnetic symmetry operators with spin inversion ones in red.
2200	For <span class=SpellE>Pnma</span> (e.g. <span class=SpellE>rbr</span>) the
2201	operators are</p>
2202
2203	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2204	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2205	o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2206	visibility:visible;mso-wrap-style:square'>
2207	<v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2208	</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2209	src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2210
2211	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2212	auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnma</span>
2213	(e.g. brb) are</p>
2214
2215	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2216	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2217	o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2218	visibility:visible;mso-wrap-style:square'>
2219	<v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2220	</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2221	src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2222
2223	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2224	is worthwhile noticing that the inversion operator (-1) is red in the latter
2225	but not in the former since an atom at an inversion center cannot have a
2226	magnetic moment if there is also spin inversion. More about this later. One
2227	other point is that certain space groups (e.g. P 2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>)
2228	only allow an even number of spin inversions; GSAS-II will always enforce this
2229	by setting the spin flags accordingly, so getting a desired arrangement might
2230	take a bit of trial-and-error selection to get what you want. Press <b
2231	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2232	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2233	minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2234	choice we have to examine what happens to the atoms for each choice. In some
2235	cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2236	a magnetic moment so it must be rejected. We will try this in the next step. </p>
2237
2238	<h3>Step 5. Make the magnetic phase</h3>
2239
2240	<p class=MsoNormal>In the previous step we did not have to resort to any
2241	doubling of a cell axis to explain the suite of magnetic reflections, so the
2242	propagation vector is zero (we will see this in later magnetic tutorials). To
2243	make the magnetic cell from the chemical cell we will use the transform tool
2244	that is in GSAS-II in the General tab for the chemical structure. That tab is</p>
2245
2246	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2247	id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:359.25pt;
2248	height:177pt;visibility:visible;mso-wrap-style:square'>
2249	<v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2250	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=236
2251	src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2252
2253	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2254	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2255	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2256	menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2257	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2258	minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2259	dialog box will appear with stuff needed to effect a cell transformation.</p>
2260
2261	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2262	id="Picture_x0020_78" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2263	height:315pt;visibility:visible;mso-wrap-style:square'>
2264	<v:imagedata src="SimpleMagnetic_files/image097.png" o:title=""/>
2265	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
2266	src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2267
2268	<p class=MsoNormal>The order of operations for the transformation is given at
2269	the top of the window; the U vector permits applying an origin shift to the
2270	atom coordinates before the transformation and the V vector is for an origin
2271	shift after the transformation. The lattice parameters are transformed by
2272	changing the metric tensor via</p>
2273
2274	<p class=MsoNormal><o:p> </o:p></p>
2275
2276	<p class=MsoNormal><span class=GramE>g</span> = <span class=SpellE>gM</span></p>
2277
2278	<p class=MsoNormal><o:p> </o:p></p>
2279
2280	<p class=MsoNormal>The atoms positions are transformed via</p>
2281
2282	<p class=MsoNormal><o:p> </o:p></p>
2283
2284	<p class=MsoNormal>X = M*(X-U<span class=GramE>)+</span>V</p>
2285
2286	<p class=MsoNormal><o:p> </o:p></p>
2287
2288	<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2289	transformation matrix. The anisotropic thermal parameters are transformed via</p>
2290
2291	<p class=MsoNormal><o:p> </o:p></p>
2292
2293	<p class=MsoNormal>U = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2294	class=GramE>(</span>M)</p>
2295
2296	<p class=MsoNormal><o:p> </o:p></p>
2297
2298	<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2299	transformations for e.g. swapping axes. In this case we are not transforming
2300	the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2301	are not shifting the origin so U & V are zeros. We do want the new phase to
2302	be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2303	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2304	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2305	phase magnetic</span></b> button; the dialog will be redrawn</p>
2306
2307	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2308	id="Picture_x0020_79" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:296.25pt;
2309	height:348pt;visibility:visible;mso-wrap-style:square'>
2310	<v:imagedata src="SimpleMagnetic_files/image098.png" o:title=""/>
2311	</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=464
2312	src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2313
2314	<p class=MsoNormal>This allows one to select possible magnetic spin inversions
2315	and lattice centering operations as given by the BNS nomenclature. This can be
2316	needed if one had discovered a requirement of doubling a cell axis in the
2317	previous step (e.g. a nonzero propagation vector). This is not required in this
2318	case and we are using the space group (<span class=SpellE>Pnma</span>) for the
2319	magnetic cell; we will be setting the spins (<span class=SpellE>mx<span
2320	class=GramE>,my,mz</span></span>) later as well. Leave the box at the bottom
2321	about constraints checked as we want them to tie the two phases together.<span
2322	style='mso-spacerun:yes'> </span>Press <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;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2325	to continue; a new popup will appear</p>
2326
2327	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2328	id="Picture_x0020_80" o:spid="_x0000_i1081" type="#_x0000_t75" style='width:258pt;
2329	height:92.25pt;visibility:visible;mso-wrap-style:square'>
2330	<v:imagedata src="SimpleMagnetic_files/image099.png" o:title=""/>
2331	</v:shape><![endif]--><![if !vml]><img border=0 width=344 height=123
2332	src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2333
2334	<p class=MsoNormal>You see the magnetic atom position, allowed <span
2335	class=SpellE>magntic</span> moments and magnetic site symmetry.</p>
2336
2337	<p class=MsoNormal>This allows one to reject certain atoms that are known to
2338	not be magnetic; press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2339	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2340	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
2341	to continue. A new phase will be created and the General tab for it will be shown.</p>
2342
2343	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2344	id="_x0000_i1080" type="#_x0000_t75" style='width:357pt;height:206.25pt;
2345	visibility:visible;mso-wrap-style:square'>
2346	<v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2347	</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=275
2348	src="SimpleMagnetic_files/image090.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2349
2350	<p class=MsoNormal>The phase is named with mag appended to the end, the phase
2351	type is magnetic and there are magnetic spin operator selections part way down
2352	the page. You also can see the <span class=SpellE>Lande</span> g factor can be
2353	changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2354	To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2355	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2356	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2357	from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2358
2359	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2360	id="Picture_x0020_81" o:spid="_x0000_i1079" type="#_x0000_t75" style='width:360.75pt;
2361	height:153.75pt;visibility:visible;mso-wrap-style:square'>
2362	<v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2363	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=205
2364	src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2365
2366	<p class=MsoNormal>This shows all the possible required constraints between the
2367	chemical structure and the magnetic one (the ones for <span class=SpellE>U<sub>ij</sub></span>
2368	are not generated). The first two are for the <span class=SpellE>Mn</span>
2369	atom; only the <span class=SpellE>Uiso</span> one is probably necessary for
2370	this analysis but the other one will do no harm. The last three tie the
2371	lattices together. Select the <span class=SpellE><b style='mso-bidi-font-weight:
2372	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2373	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Histgram</span></b></span><b
2374	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2375	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2376	minor-latin'>/Phase</span></b> tab</p>
2377
2378	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2379	id="Picture_x0020_22" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:361.5pt;
2380	height:130.5pt;visibility:visible;mso-wrap-style:square'>
2381	<v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2382	</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=174
2383	src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2384
2385	<p class=MsoNormal>This gives the constraints between the two phases for scale
2386	factors (e.g. phase fractions) and the size & mustrain sample broadening
2387	terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2388	was modeled that way. If you want to use one of the more complex sample
2389	broadening models, you will have to revisit this tab and put in the appropriate
2390	entries to tie those parameters together.</p>
2391
2392	<h3>Step 6. Select spin configuration</h3>
2393
2394	<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2395	consistent with the observed peaks; <span class=SpellE>Pnma</span> and <span
2396	class=SpellE>Pnma</span> (there was also the possibility of <span
2397	class=SpellE>Pnma</span> or <span class=SpellE>Pnma</span> if one chose not
2398	to ignore that contaminating peak at ~15.69°2Θ). First lets try <span
2399	class=SpellE>Pnma</span>; select <b style='mso-bidi-font-weight:normal'><span
2400	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2401	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
2402	for the middle spin selector (<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;mso-bidi-theme-font:minor-latin'>my</span></b>);
2405	the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2406	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2407	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2408	tab; it will show</p>
2409
2410	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2411	id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:358.5pt;
2412	height:85.5pt;visibility:visible;mso-wrap-style:square'>
2413	<v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2414	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=114
2415	src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2416
2417	<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2418	class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span>) are grey
2419	indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2420	atom site in the space group <span class=SpellE>Pnma</span>. The site symmetry
2421	is marked as -1 indicating an inversion center with spin inversion; this
2422	precludes a magnetic moment. So we need to try the other choice, <span
2423	class=SpellE>Pnma</span>. Return to the <b style='mso-bidi-font-weight:normal'><span
2424	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2425	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2426	tab and change the <b style='mso-bidi-font-weight:normal'><span
2427	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2428	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2429	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2430	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2431	minor-latin'>my</span></b> & <span class=SpellE><b style='mso-bidi-font-weight:
2432	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2433	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2434	spin operators to <b style='mso-bidi-font-weight:normal'><span
2435	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2436	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>,
2437	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2438	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2439	minor-latin'>black</span></b> & <b style='mso-bidi-font-weight:normal'><span
2440	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2441	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>,
2442	respectively. The tab will refresh at each change. When done it should look
2443	like</p>
2444
2445	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2446	id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:5in;
2447	height:177.75pt;visibility:visible;mso-wrap-style:square'>
2448	<v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2449	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=237
2450	src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2451
2452	<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pnma</span>.
2453	The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2454	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2455	minor-latin'>Atoms</span></b> tab now shows</p>
2456
2457	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2458	id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:358.5pt;
2459	height:93pt;visibility:visible;mso-wrap-style:square'>
2460	<v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2461	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=124
2462	src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2463
2464	<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2465	moment components, because the site symmetry is -1 which allows a magnetic
2466	moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2467	moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2468	and <span class=SpellE>Pnma</span>. The latter can be rejected immediately
2469	because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2470	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2471	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2472	spins?</span></b> button to show the operators), leaving only <span
2473	class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pnma</span>.
2474	Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2475	the choice to <span class=SpellE>Pnma</span> (red, black & red);
2476	well test <span class=SpellE>Pnma</span> later. This might be a good place to
2477	save the project; I called it <b style='mso-bidi-font-weight:normal'><span
2478	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2479	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>.</p>
2480
2481	<h3>Step 7. Solving the magnetic structure</h3>
2482
2483	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2484	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2485	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2486	style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
2487	</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2488
2489	<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2490	consider, <span class=SpellE>Pnma</span> and possibly <span class=SpellE>Pnma</span>,
2491	but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2492	My & <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2493	(the 010) is magnetic and strong, it is likely that the value of <span
2494	class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2495	making a hold on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2496	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2497	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2498	item from the GSAS-II tree; it will show the constraints generated when the
2499	magnetic phase was made</p>
2500
2501	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2502	id="Picture_x0020_82" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:363.75pt;
2503	height:154.5pt;visibility:visible;mso-wrap-style:square'>
2504	<v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2505	</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=206
2506	src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
2507
2508	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2509	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2510	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2511	class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2512	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2513	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2514	minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2515
2516	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2517	id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2518	height:168.75pt;visibility:visible;mso-wrap-style:square'>
2519	<v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2520	</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2521	src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2522
2523	<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2524	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2525	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2526	class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2527	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2528	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2529	The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2530	for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2531
2532	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2533	id="Picture_x0020_83" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:360.75pt;
2534	height:180pt;visibility:visible;mso-wrap-style:square'>
2535	<v:imagedata src="SimpleMagnetic_files/image042.png" o:title=""/>
2536	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=240
2537	src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2538
2539	<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2540	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2541	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2542	<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2543	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2544	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2545	tab; you should see</p>
2546
2547	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2548	id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2549	height:75.75pt;visibility:visible;mso-wrap-style:square'>
2550	<v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2551	</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2552	src="SimpleMagnetic_files/image108.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2553
2554	<p class=MsoNormal>The least squares will not begin a refinement of <span
2555	class=SpellE>Mx</span> & <span class=SpellE>Mz</span> starting from zero
2556	since either +/- values are equally possible; the result will be a singularity.
2557	So these values must be offset so set them to <b style='mso-bidi-font-weight:
2558	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2559	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2560	each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2561	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2562	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2563	Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2564	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2565	minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2566	to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2567
2568	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2569	id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:359.25pt;
2570	height:329.25pt;visibility:visible;mso-wrap-style:square'>
2571	<v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2572	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=439
2573	src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2574
2575	<p class=MsoNormal>There does not appear to be any calculated magnetic
2576	intensity, but a zoom onto the low angle (10-30°2Θ) part of the pattern
2577	shows that some intensity was obtained, but clearly not enough.</p>
2578
2579	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2580	id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:358.5pt;
2581	height:329.25pt;visibility:visible;mso-wrap-style:square'>
2582	<v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2583	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=439
2584	src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2585
2586	<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2587	squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2588	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2589	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2590	minor-latin'>M</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
2591	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2592	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2593	The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2594	the low angle portion will show a much better fit.</p>
2595
2596	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2597	id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:359.25pt;
2598	height:330pt;visibility:visible;mso-wrap-style:square'>
2599	<v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2600	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=440
2601	src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2602
2603	<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2604	refinement still needs to be done, well do that in the next step after we test
2605	the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2606	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2607	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2608	minor-latin'>LaMnO3 try1</span></b>).</p>
2609
2610	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2611	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2612	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2613	style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
2614	</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2615
2616	<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2617	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2618	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2619	file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2620	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2621	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2622	<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2623	General tab will be shown</p>
2624
2625	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2626	id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:360.75pt;
2627	height:204pt;visibility:visible;mso-wrap-style:square'>
2628	<v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2629	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=272
2630	src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2631
2632	<p class=MsoNormal>Now set the spin operators to all <b style='mso-bidi-font-weight:
2633	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2634	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>
2635	for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2636	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2637	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2638	tab</p>
2639
2640	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2641	id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:358.5pt;
2642	height:1in;visibility:visible;mso-wrap-style:square'>
2643	<v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2644	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=96
2645	src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2646
2647	<p class=MsoNormal>Again, one can make the same argument that since the 010
2648	reflection is large then <span class=GramE>My</span> should be zero. Set <span
2649	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2650	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2651	minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> & <span
2652	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2653	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2654	minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2655	then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2656	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2657	minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2658	hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2659	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2660	minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2661	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2662	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2663	minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2664	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2665	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2666	from the main menu to do a Rietveld refinement. It converges to <span
2667	class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pnma</span>
2668	model at the same step. The low angle portion of the powder pattern shows</p>
2669
2670	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2671	id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:357.75pt;
2672	height:328.5pt;visibility:visible;mso-wrap-style:square'>
2673	<v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2674	</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=438
2675	src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2676
2677	<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2678	but not enough. Again well try to refine the <span class=SpellE>Mx</span>
2679	& <span class=SpellE>Mz</span> components to see what happens. Set the
2680	refine flag for <span class=SpellE>Mn</span> to <b style='mso-bidi-font-weight:
2681	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2682	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
2683	and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2684	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2685	minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2686	residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2687	portion will show a much better fit which is very similar, but slightly poorer
2688	than the result from the <span class=SpellE>Pnma</span> model. To see how,
2689	examine a slightly higher angle region (30-55°2Θ) and compare it with the
2690	same region for the plot for the <span class=SpellE>Pnma</span> model (youll
2691	need 2 instances of GSAS-II running to do this)</p>
2692
2693	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2694	id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:357.75pt;
2695	height:147pt;visibility:visible;mso-wrap-style:square'>
2696	<v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2697	</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=196
2698	src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2699
2700	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2701	id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:357.75pt;
2702	height:138pt;visibility:visible;mso-wrap-style:square'>
2703	<v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2704	</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=184
2705	src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2706
2707	<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
2708	34.4°2Θ that are well fit by the <span class=SpellE>Pnma</span> model
2709	and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2710	class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pnma</span>
2711	is selected as probably correct. NB: neither model produced any intensity for
2712	the peak at ~15.69°2Θ, so it is most likely to be from a minor
2713	contaminating phase; we can either ignore it or exclude it in the final
2714	refinements.</p>
2715
2716	<h3>Step 8. Complete refinement of the <span class=SpellE>Pnma</span> model
2717	for LaMnO<sub>3</sub></h3>
2718
2719	<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2720	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2721	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2722	try1.gpx</span></b> project file which should have the <span class=SpellE>Pnma</span>
2723	model for the magnetic structure, and look at the powder pattern to decide how
2724	to proceed to complete the refinement.</p>
2725
2726	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2727	id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:359.25pt;
2728	height:312.75pt;visibility:visible;mso-wrap-style:square'>
2729	<v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2730	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=417
2731	src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2732
2733	<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2734	parameters and sample position need to be refined. It is important to remember
2735	that if a parameter in one phase is varied then the corresponding one in the
2736	other phase must also be varied, otherwise GSAS-II will report the error and
2737	refuse to attempt the refinement. To set refinement of the lattice parameters,
2738	bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2739	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2740	minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2741	phase & check the <b style='mso-bidi-font-weight:normal'><span
2742	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2743	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2744	cell</span></b> box for the lattice parameters. Then select <b
2745	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2746	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2747	minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2748
2749	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2750	id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2751	height:237.75pt;visibility:visible;mso-wrap-style:square'>
2752	<v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2753	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2754	src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2755
2756	<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2757	style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2758	Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2759	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2760	minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2761	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2762	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2763	minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2764	the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2765	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2766	minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2767	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2768	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2769	minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2770	Also, it would appear that the instrument parameters do not adequately describe
2771	the anisotropic broadening of the lowest angle reflection so we will need to
2772	include that. Select <b style='mso-bidi-font-weight:normal'><span
2773	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2774	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2775	Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2776	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2777	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2778	Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2779	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2780	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2781	until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesnt
2782	change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2783	~6.6% with a nice clean plot</p>
2784
2785	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2786	id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:357.75pt;
2787	height:311.25pt;visibility:visible;mso-wrap-style:square'>
2788	<v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2789	</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=415
2790	src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2791
2792	<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2793	parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2794	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2795	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2796	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2797	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2798	minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase, double click
2799	the refine column heading and select <b style='mso-bidi-font-weight:normal'><span
2800	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2801	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2802	& <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2803	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2804	minor-latin'>U.</span></b> This will add these parameters as allowed by
2805	symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2806	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2807	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2808	tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2809	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2810	minor-latin'>La <span class=SpellE>Mn</span> O3 mag</span></b> and double click
2811	the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2812	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2813	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2814	& <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2815	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2816	minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2817	class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2818	in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2819	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2820	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2821	from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2822	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2823	minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2824	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2825	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2826	minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2827	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2828	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2829	until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2830	a plot that is hardly different from the previous one. If you press the <b
2831	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2832	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2833	minor-latin'>W</span></b> key with the focus on the plot, GSAS-II will show
2834	the weighted difference curve below the plot</p>
2835
2836	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2837	id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:5in;
2838	height:307.5pt;visibility:visible;mso-wrap-style:square'>
2839	<v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2840	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=410
2841	src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2842
2843	<p class=MsoNormal>This curve shows a couple of peaks which are from some contaminating
2844	phase, but otherwise the fluctuations are mostly within 2<span
2845	style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2846	moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2847	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2848	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2849	minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2850	zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2851	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2852	minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2853	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2854	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2855	minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2856	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2857	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2858	minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2859	refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2860	was a valid assumption.</p>
2861
2862	<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2863
2864	<p class=MsoNormal>To draw the magnetic structure select the <b
2865	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2866	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2867	minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2868	have a single line matching that of the Atoms table with a few extra columns.</p>
2869
2870	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2871	id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:359.25pt;
2872	height:75pt;visibility:visible;mso-wrap-style:square'>
2873	<v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2874	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=100
2875	src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2876
2877	<p class=MsoNormal><o:p> </o:p></p>
2878
2879	<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2880	atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2881	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2882	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2883	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2884	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2885	minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2886	entries</p>
2887
2888	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2889	id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:5in;
2890	height:2in;visibility:visible;mso-wrap-style:square'>
2891	<v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2892	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=192
2893	src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2894
2895	<p class=MsoNormal>The plot will show the unit cell contents of <span
2896	class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2897	in layers along the b-axis with the <span class=GramE>moments</span>
2898	antiparallel from one layer to the next. Some are red indicating that a spin
2899	inversion operation was applied for that atom moment.</p>
2900
2901	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2902	id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:360.75pt;
2903	height:303.75pt;visibility:visible;mso-wrap-style:square'>
2904	<v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2905	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=405
2906	src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2907
2908	<p class=MsoNormal>This completes this tutorial; you can save the project if
2909	you wish & close GSAS-II.</p>
2910
2911	<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2912
2913	<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2914	profoundly changed by addition of Ca in place of some of the La; in this case
2915	ferromagnetic ordering apparently was obtained. This tutorial will investigate
2916	that from neutron powder data collected at 50K on the same instrument as the
2917	first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2918	Start GSAS-II if you have not done so already.</p>
2919
2920	<p class=MsoNormal><o:p> </o:p></p>
2921
2922	<h3>Step 1: Read in the data file</h3>
2923
2924	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2925	text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2926	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2927	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
2928	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2929	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2930	minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2931	to read the data file into the current GSAS-II project. This read option is set
2932	to read any of the powder data formats defined for GSAS (angles in <span
2933	class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2934	the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2935	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2936	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2937	format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2938	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2939	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2940	format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2941	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
2942	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
2943	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2944	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2945	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
2946	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2947	menu entry to open this page and downloaded the exercise files (recommended),
2948	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2949	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2950	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2951	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
2952	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2953	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2954	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
2955	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
2956	location where the files have been downloaded. (It is also possible to download
2957	them manually from <a
2958	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
2959	In this case you will need to navigate to the download location manually.)<br>
2960	For this tutorial you should see the data file in the file browser, but if
2961	extensions on data files are not the expected ones, you may need to change the
2962	file type to <b style='mso-bidi-font-weight:normal'>All files (.)</b> to find
2963	the desired file.</span></p>
2964
2965	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2966	auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2967	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2968	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
2969	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2970	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2971	minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2972	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2973	minor-latin'> data</span> file in the first dialog and press <b
2974	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2975	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2976	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2977	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2978	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2979	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2980	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2981	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2982	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2983	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2984	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2985	minor-latin'>Yes</span></b></span> button to proceed.</p>
2986
2987	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2988	text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2989	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2990	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Since
2991	this data file does not define an instrument parameter file, a file dialog will
2992	appear for you to select the correct instrument parameter file. Select <b
2993	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2994	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2995	minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2996	the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2997	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2998	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2999	class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
3000	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3001	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3002	minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3003
3004	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3005	id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
3006	height:207pt;visibility:visible;mso-wrap-style:square'>
3007	<v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3008	</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3009	src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3010
3011	<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3012	plot window will show the powder pattern</p>
3013
3014	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3015	id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:341.25pt;
3016	height:311.25pt;visibility:visible;mso-wrap-style:square'>
3017	<v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3018	</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=415
3019	src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3020
3021	<h3>Step 2: Select Limits </h3>
3022
3023	<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3024	data than we need, so it is helpful to cut down the range. Click on the <b
3025	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3026	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3027	minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3028	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3029	mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3030	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3031	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3032	minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3033	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3034	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3035	minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3036	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3037	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3038	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3039	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3040	and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3041	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3042	minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3043	moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3044	peak (at ~20°2Θ) and the red upper limit is just below that last broad
3045	hump. You may also drag the limit lines to the desired location or place them
3046	by a left mouse click on a data point for the lower limit or a right click on a
3047	data point for the upper limit.</p>
3048
3049	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3050	id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:358.5pt;
3051	height:327pt;visibility:visible;mso-wrap-style:square'>
3052	<v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3053	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=436
3054	src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3055
3056	<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3057	La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3058
3059	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3060	text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3061	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3062	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
3063	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3064	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3065	minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3066	information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3067	option is set to read Crystallographic Information Files (CIF). Other submenu
3068	items will read phase information in other formats.<span
3069	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
3070	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3071	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3072	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3073	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3074	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3075	menu entry to open this page and downloaded the exercise files (recommended),
3076	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3077	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3078	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3079	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3080	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3081	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3082	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3083	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3084	location where the files have been downloaded. (It is also possible to download
3085	them manually from <a
3086	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
3087	In this case you will need to navigate to the download location manually.)</span></p>
3088
3089	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3090	text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3091	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3092	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
3093	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3094	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3095	minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3096	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3097	minor-latin'> data</span> file in the first dialog and press <b
3098	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3099	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3100	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3101	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3102	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3103	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3104	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3105	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3106	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3107	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3108	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3109	minor-latin'>Yes</span></b></span> button to proceed. You will get the
3110	opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3111	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3112	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3113	to continue.</p>
3114
3115	<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3116	window; this connects the phase to the data so it can be used in subsequent</p>
3117
3118	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3119	id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3120	height:168pt;visibility:visible;mso-wrap-style:square'>
3121	<v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3122	</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3123	src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3124
3125	<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3126	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3127	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3128	minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3129	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3130	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3131	The General tab for the phase is shown next<br>
3132	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3133	o:spid="_x0000_i1051" type="#_x0000_t75" style='width:342pt;height:174pt;
3134	visibility:visible;mso-wrap-style:square'>
3135	<v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3136	</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=232
3137	src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3138
3139	<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3140	the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3141	is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3142	this case just as well as the standard setting so we can proceed without any
3143	concern.</p>
3144
3145	<h3>Step 4. Check powder pattern indexing</h3>
3146
3147	<p class=MsoNormal>Here the objective is to determine how the reflection
3148	positions generated from the chemical (nuclear) crystal structure lattice
3149	match up with the peaks observed for this antiferromagnet. </p>
3150
3151	<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3152	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3153	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3154	List</span></b> from the tree entries under the histogram (begins with PWDR);
3155	the Indexing controls will be shown<br>
3156	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3157	o:spid="_x0000_i1050" type="#_x0000_t75" style='width:359.25pt;height:127.5pt;
3158	visibility:visible;mso-wrap-style:square'>
3159	<v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3160	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=170
3161	src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3162
3163	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3164	can be use lattice parameters & space groups to generate expected
3165	reflection positions to check against the peaks in the powder pattern. Do <b
3166	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3167	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3168	minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3169	selection box will appear with only one choice. This was taken from the Phases
3170	present in this project; there could be more than one depending on what you
3171	loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3172	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3173	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3174	menu item allows you to get lattice information from any one of the other phase
3175	containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3176	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3177	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3178	and the Indexing controls will be change</p>
3179
3180	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3181	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84"
3182	o:spid="_x0000_i1049" type="#_x0000_t75" style='width:363.75pt;height:117.75pt;
3183	visibility:visible;mso-wrap-style:square'>
3184	<v:imagedata src="SimpleMagnetic_files/image166.png" o:title=""/>
3185	</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=157
3186	src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_84"><![endif]></span><br
3187	style='mso-special-character:line-break'>
3188	<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3189	<![endif]></p>
3190
3191	<p class=MsoNormal><span class=GramE>showing</span> the lattice constants and
3192	space group (P b n m) for LaCaMnO<sub>3</sub> you had obtained from the <span
3193	class=SpellE>cif</span> file. </p>
3194
3195	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Change
3196	the space group to <b style='mso-bidi-font-weight:normal'><span
3197	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3198	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m <span
3199	class=SpellE>m</span> <span class=SpellE>m</span></span></b>; after a short
3200	pause (while reflections are generated), the plot will show the calculated
3201	reflection line positions. Zoom in on the lowest part of the pattern to see
3202	details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3203	id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:5in;
3204	height:253.5pt;visibility:visible;mso-wrap-style:square'>
3205	<v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3206	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=338
3207	src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3208
3209	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3210	that almost every observed peak is indexed; even the two weak peaks that are on
3211	either side of the 1<sup>st</sup> strong peak. More about those later. There is
3212	also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &
3213	67.4°2Θ); probably some contaminating minor phase. Well have to ignore
3214	them. Change the space group back to <b style='mso-bidi-font-weight:normal'><span
3215	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3216	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P b n m</span></b>;
3217	the indexing will change.</p>
3218
3219	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3220	id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;
3221	height:252.75pt;visibility:visible;mso-wrap-style:square'>
3222	<v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3223	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=337
3224	src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3225	Then check the box <b style='mso-bidi-font-weight:normal'><span
3226	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3227	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3228	class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3229	the tab will be changed showing some more options</p>
3230
3231	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3232	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3233	o:spid="_x0000_i1046" type="#_x0000_t75" style='width:358.5pt;height:114.75pt;
3234	visibility:visible;mso-wrap-style:square'>
3235	<v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3236	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=153
3237	src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3238
3239	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3240	the sample is ferromagnetic, all the magnetic scattering could be expected to
3241	coincide with the scattering from the chemical cell. There are no extra
3242	reflections; making it difficult to discern which spin configuration is
3243	appropriate without knowing the scattering from the chemical cell. Changing the
3244	spins will cause the lowest index lines to be extinct (as antiferromagnetic
3245	selections are made); these can be seen by moving the lower limit to below
3246	10°2Θ. The problem is that they may have no intensity because of the
3247	moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> ≠
3248	0, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3249	allowed by the magnetic symmetry. Thus, we will have to defer this testing
3250	until after we have a computed pattern from the chemical cell and can compute
3251	some trial patterns from the magnetic cell.</p>
3252
3253	<h3>Step 5. Make the magnetic phase</h3>
3254
3255	<p class=MsoNormal>In the previous step we did not have to resort to any
3256	doubling of a cell axis to explain the suite of magnetic reflections, so the
3257	propagation vector is zero. To make the magnetic cell from the chemical cell we
3258	will use the transform tool that is in GSAS-II in the General tab for the
3259	chemical structure. That tab is</p>
3260
3261	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3262	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3263	o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;height:158.25pt;
3264	visibility:visible;mso-wrap-style:square'>
3265	<v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3266	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=211
3267	src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3268
3269	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3270	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3271	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3272	menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3273	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3274	minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3275	dialog box will appear with stuff needed to effect a cell transformation.</p>
3276
3277	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3278	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85"
3279	o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:315pt;
3280	visibility:visible;mso-wrap-style:square'>
3281	<v:imagedata src="SimpleMagnetic_files/image183.png" o:title=""/>
3282	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
3283	src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
3284
3285	<p class=MsoNormal>The order of operations for the transformation is given at
3286	the top of the window; this was described in the 1<sup>st</sup> part of this
3287	tutorial. We do want the new phase to be magnetic so press the <b
3288	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3289	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3290	minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3291	redrawn</p>
3292
3293	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3294	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_86"
3295	o:spid="_x0000_i1043" type="#_x0000_t75" style='width:296.25pt;height:348pt;
3296	visibility:visible;mso-wrap-style:square'>
3297	<v:imagedata src="SimpleMagnetic_files/image185.png" o:title=""/>
3298	</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=464
3299	src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
3300
3301	<p class=MsoNormal>This allows one to select possible magnetic lattice
3302	centering operations as given by the BNS nomenclature and the spin inversions
3303	mx, my & <span class=SpellE>mz</span> (we will do these later). This can be
3304	needed if one had discovered a requirement of doubling a cell axis in the
3305	previous step (e.g. a nonzero propagation vector). This is not required in this
3306	case and we are using the same nonstandard space group (P b n m) for the
3307	magnetic cell that is used for the chemical cell. Leave the box at the bottom
3308	about constraints checked as we want them to tie the two phases together.<span
3309	style='mso-spacerun:yes'> </span>Press <b style='mso-bidi-font-weight:normal'><span
3310	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3311	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3312	to continue; a new popup will appear</p>
3313
3314	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3315	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_87"
3316	o:spid="_x0000_i1042" type="#_x0000_t75" style='width:255.75pt;height:92.25pt;
3317	visibility:visible;mso-wrap-style:square'>
3318	<v:imagedata src="SimpleMagnetic_files/image187.png" o:title=""/>
3319	</v:shape><![endif]--><![if !vml]><img border=0 width=341 height=123
3320	src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_87"><![endif]></span></p>
3321
3322	<p class=MsoNormal>This allows one to reject certain atoms that are known to
3323	not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3324	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3325	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3326	to continue. A new phase will be created and the General tab for it will be
3327	shown.</p>
3328
3329	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3330	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3331	o:spid="_x0000_i1041" type="#_x0000_t75" style='width:358.5pt;height:210.75pt;
3332	visibility:visible;mso-wrap-style:square'>
3333	<v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3334	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=281
3335	src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3336
3337	<p class=MsoNormal>The phase is named with mag appended to the end, the phase
3338	type is magnetic and there are magnetic spin operator selections part way down
3339	the page; they are all black. You also can see the <span class=SpellE>Lande</span>
3340	g factor can be changed if needed and the phase only contains the <span
3341	class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3342	built linking the two phases together. Look at Constraints if you wish to see
3343	them.</p>
3344
3345	<h3>Step 6. Select spin configuration</h3>
3346
3347	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3348	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3349	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3350	minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3351	are shown</p>
3352
3353	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3354	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3355	o:spid="_x0000_i1040" type="#_x0000_t75" style='width:362.25pt;height:83.25pt;
3356	visibility:visible;mso-wrap-style:square'>
3357	<v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3358	</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=111
3359	src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3360
3361	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3362	that <span class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span> are
3363	shown with 0.0 for each and the site symmetry is -1; an inversion with no
3364	spin flip allows the site to have a magnetic moment. So the all black
3365	configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3366	symmetry. If you make one of the spin operators <b style='mso-bidi-font-weight:
3367	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3368	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3369	(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3370	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3371	minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3372	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3373	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3374	class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3375	the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3376	that the inversion operation (#5) also has a spin inversion. This spin
3377	arrangement wouldnt allow the <span class=SpellE>Mn</span> to have a moment so
3378	it must be rejected.</p>
3379
3380	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3381	style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3382	id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3383	height:199.5pt;visibility:visible;mso-wrap-style:square'>
3384	<v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3385	</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3386	src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3387
3388	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3389	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3390	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3391	minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3392	& <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3393	nonzero value.</p>
3394
3395	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3396	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3397	o:spid="_x0000_i1038" type="#_x0000_t75" style='width:358.5pt;height:75pt;
3398	visibility:visible;mso-wrap-style:square'>
3399	<v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3400	</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=100
3401	src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3402
3403	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3404	you try other spin configurations this way, you will quickly see that an odd
3405	number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3406	centers with spin flips and all must be rejected on that basis leaving only
3407	configurations with an even number of spin flips (e.g. <span class=SpellE>bbb</span>,
3408	<span class=SpellE>rrb</span>, <span class=SpellE>rbr</span> and <span
3409	class=SpellE>brr</span>) for which the inversion center does not have a spin
3410	flip and thus can carry a magnetic moment. We will have to test each in turn,
3411	moreover the moment direction also needs to be established (e.g. values of <span
3412	class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span>).</p>
3413
3414	<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3415
3416	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3417	of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3418	and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3419	behavior if any are started at zero. So we must begin any test refinement with
3420	nonzero moment components. We may discover later that some moment component is
3421	nearly zero; it can then be set to zero and a hold placed on that value to
3422	avoid the singularity. We will need to test each spin configuration in turn
3423	& then compare them to find the best one. To proceed select the <span
3424	class=SpellE>the</span> magnetic phase and set the spins to <span
3425	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3426	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3427	minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span> (i.e. all <b
3428	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3429	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3430	minor-latin'>black</span></b>). Then select the <b style='mso-bidi-font-weight:
3431	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3432	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3433	tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3434	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3435	minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3436	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3437	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3438	minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3439	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3440	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3441	minor-latin'>My</span></b> & <span class=SpellE><b style='mso-bidi-font-weight:
3442	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3443	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3444	this provides a suitable starting point. The default refinement is just scale
3445	factor & background; do <b style='mso-bidi-font-weight:normal'><span
3446	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3447	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3448	It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3449	will look like</p>
3450
3451	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3452	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3453	o:spid="_x0000_i1037" type="#_x0000_t75" style='width:360.75pt;height:254.25pt;
3454	visibility:visible;mso-wrap-style:square'>
3455	<v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3456	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=339
3457	src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3458
3459	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3460	there is intensity mismatches at low angles because the magnetic structure is
3461	incorrect, but there is also misfits due to peak position errors. We can refine
3462	lattice parameters and sample position to address this. Select each phase in
3463	turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3464	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3465	minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3466	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3467	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3468	minor-latin'>General</span></b> tab for each; the constraints connecting them
3469	were built earlier by the Transform operation in GSAS-II. Next select <b
3470	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3471	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3472	minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3473	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3474	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3475	entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3476	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3477	minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3478	and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3479	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3480	minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3481	refinement; change <b style='mso-bidi-font-weight:normal'><span
3482	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3483	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3484	radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3485	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3486	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3487	so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3488	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3489	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3490	again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3491	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3492	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3493	minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3494	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3495	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3496	Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3497	name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3498	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3499	minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3500	class=SpellE>gpx</span> is assumed & the <span class=SpellE>bbb</span>
3501	refers to the <span class=SpellE>all black</span> configuration which we will
3502	test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3503	the spin configurations.</p>
3504
3505	<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3506	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3507	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3508	style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
3509	</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3510	configuration <span class=SpellE>Pbnm</span></h4>
3511
3512	<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3513	magnetic moment components to obtain the optimal values for the spin
3514	configuration and thus the best fit. Select the magnetic phase and go to the <b
3515	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3516	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3517	minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3518	and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3519	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3520	minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> from the popup
3521	dialog. It should look like</p>
3522
3523	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3524	id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363.75pt;
3525	height:69pt;visibility:visible;mso-wrap-style:square'>
3526	<v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3527	</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=92
3528	src="SimpleMagnetic_files/image196.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3529
3530	<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3531	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3532	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3533	from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3534	and still a poor fit for the low angle reflections</p>
3535
3536	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3537	id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:5in;
3538	height:254.25pt;visibility:visible;mso-wrap-style:square'>
3539	<v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3540	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=339
3541	src="SimpleMagnetic_files/image197.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3542
3543	<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3544	are</p>
3545
3546	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3547	id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:5in;
3548	height:70.5pt;visibility:visible;mso-wrap-style:square'>
3549	<v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3550	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=94
3551	src="SimpleMagnetic_files/image198.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3552
3553	<p class=MsoNormal>So we test the next possibility.</p>
3554
3555	<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3556	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3557	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3558	style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
3559	</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3560	configuration <span class=SpellE>Pbnm</span></h4>
3561
3562	<p class=MsoNormal>Since we want to be able to compare results, start a new
3563	GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3564	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3565	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3566	project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3567	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3568	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3569	as</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3570	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3571	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3572	class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3573	then your reference starting structure will be lost!). Then select the magnetic
3574	phase and the General tab is displayed. Set the spin configuration to <b
3575	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3576	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3577	minor-latin'>red</span></b>, <b style='mso-bidi-font-weight:normal'><span
3578	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3579	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3580	<span class=GramE>& </span><b style='mso-bidi-font-weight:normal'><span
3581	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3582	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>.
3583	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3584	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3585	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3586	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3587	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3588	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3589	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3590	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3591	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3592	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3593	minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3594	<span class=SpellE>Rwp</span> ~8.0% which is much better than the <span
3595	class=SpellE>bbb</span> spin configuration and the plot gives a far better fit
3596	to the low angle peaks</p>
3597
3598	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3599	id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:359.25pt;
3600	height:252pt;visibility:visible;mso-wrap-style:square'>
3601	<v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3602	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=336
3603	src="SimpleMagnetic_files/image199.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3604
3605	<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3606	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3607	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3608	tab shows a very strong <span class=SpellE>Mz</span> component <span
3609	class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3610	class=SpellE>Mn</span> with the other two components near zero.</p>
3611
3612	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3613	id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:5in;
3614	height:67.5pt;visibility:visible;mso-wrap-style:square'>
3615	<v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3616	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=90
3617	src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3618
3619	<p class=MsoNormal>Lets test the next one.</p>
3620
3621	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3622	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3623	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3624	style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
3625	</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3626	configuration <span class=SpellE>Pbnm</span></h4>
3627
3628	<p class=MsoNormal><o:p> </o:p></p>
3629
3630	<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3631	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3632	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3633	minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3634	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3635	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3636	project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3637	the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3638	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3639	minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3640	the magnetic phase and the General tab is displayed. Set the spin configuration
3641	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3642	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3643	minor-latin'>red</span></b>, <b style='mso-bidi-font-weight:normal'><span
3644	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3645	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>
3646	<span class=GramE>& </span><b style='mso-bidi-font-weight:normal'><span
3647	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3648	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>.
3649	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3650	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3651	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3652	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3653	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3654	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3655	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3656	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3657	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3658	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3659	minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3660	poorer (<span class=SpellE>Rwp</span> ~8.2%) than the <span class=SpellE>rrb</span>
3661	model. The plot is very similar</p>
3662
3663	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3664	id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:360.75pt;
3665	height:252.75pt;visibility:visible;mso-wrap-style:square'>
3666	<v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3667	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=337
3668	src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3669
3670	<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3671	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3672	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3673	display shows a strong <span class=GramE>My</span> moment component with <span
3674	class=SpellE>Mx</span> & <span class=SpellE>Mz</span> small</p>
3675
3676	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3677	id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:360.75pt;
3678	height:1in;visibility:visible;mso-wrap-style:square'>
3679	<v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3680	</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
3681	src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3682
3683	<p class=MsoNormal>We should now check the last spin configuration.</p>
3684
3685	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3686	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3687	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3688	style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
3689	</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3690	configuration <span class=SpellE>Pbnm</span></h4>
3691
3692	<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3693	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3694	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3695	minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3696	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3697	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3698	project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3699	the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3700	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3701	minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3702	the magnetic phase and the General tab is displayed. Set the spin configuration
3703	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3704	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3705	minor-latin'>black</span></b>, <b style='mso-bidi-font-weight:normal'><span
3706	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3707	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3708	<span class=GramE>& </span><b style='mso-bidi-font-weight:normal'><span
3709	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3710	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>.
3711	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3712	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3713	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3714	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3715	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3716	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3717	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3718	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3719	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3720	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3721	minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3722	the <span class=SpellE>rrb</span> model (Rwp~8.0%) but better than the <span
3723	class=SpellE>rbr</span> one. The plot is very similar</p>
3724
3725	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3726	id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:359.25pt;
3727	height:251.25pt;visibility:visible;mso-wrap-style:square'>
3728	<v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3729	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=335
3730	src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3731
3732	<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3733	class=SpellE>Mx</span> moment component with My & <span class=SpellE>Mz</span>
3734	small.</p>
3735
3736	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3737	id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt;
3738	height:60.75pt;visibility:visible;mso-wrap-style:square'>
3739	<v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3740	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=81
3741	src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3742
3743	<p class=MsoNormal><o:p> </o:p></p>
3744
3745	<p class=MsoNormal>Clearly the <span class=SpellE>bbb</span> configuration is
3746	not correct, but which one of the other three is difficult to choose at
3747	present. Lets complete the refinement on each one and see where that leads.
3748	All that is required is to add the remaining atom parameters (<b
3749	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3750	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3751	minor-latin'>X</span></b> & <b style='mso-bidi-font-weight:normal'><span
3752	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3753	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3754	For each of the <span class=SpellE>rrb</span>, <span class=SpellE>rbr</span>
3755	and <span class=SpellE>brr</span> models go to each phase <b
3756	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3757	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3758	minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3759	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3760	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3761	minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3762	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3763	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3764	for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3765	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3766	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3767	terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3768	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3769	minor-latin'>6</span></b> for each; that will provide slight improvement as
3770	well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3771	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3772	minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3773	each one. After several cycles of refinement I find the <span class=SpellE>rrb</span>
3774	model <span class=SpellE>Rwp</span>=7.615%, the <span class=SpellE>rbr</span>
3775	model <span class=SpellE>Rwp</span>=7.716% and the <span class=SpellE>brr</span>
3776	model <span class=SpellE>Rwp</span>=7.591%.</p>
3777
3778	<p class=MsoNormal>Finally, if one examines the Atom tabs for the <span
3779	class=SpellE>rrb</span> and <span class=SpellE>brr</span> models, the <span
3780	class=GramE>My</span> component of the magnetic moment is quite close to zero
3781	(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3782	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3783	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3784	minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3785	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3786	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3787	minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3788	Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3789	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3790	minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3791	for the <span class=SpellE>rrb</span> model and <span class=SpellE>Rwp</span>=7.558%
3792	for the <span class=SpellE>brr</span> model indicating a slight preference
3793	for the latter. A very close look at the peak at 32.7°2Θ gives some
3794	indication of where this small difference in residual comes from (<span
3795	class=SpellE>rrb</span> on left & <span class=SpellE>brr</span> on
3796	right).The plots are the square root of intensity and the weighted difference
3797	is shown below. </p>
3798
3799	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3800	id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3801	height:511.5pt;visibility:visible;mso-wrap-style:square'>
3802	<v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3803	</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=682
3804	src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3805	id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3806	height:510pt;visibility:visible;mso-wrap-style:square'>
3807	<v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3808	</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3809	src="SimpleMagnetic_files/image207.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3810
3811	<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3812	& 020 for the <span class=SpellE>rrb</span> model; for the <span
3813	class=SpellE>brr</span> model the 200 is absent. This extra reflection makes a
3814	contribution to the profile for <span class=SpellE>rrb</span> that makes the
3815	fit slightly worse than for the <span class=SpellE>brr</span> model. Thus,
3816	the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3817	as <span class=SpellE>Pbnm</span> (not <span class=SpellE>Pbnm</span>). The
3818	structure looks like</p>
3819
3820	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3821	id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
3822	height:381pt;visibility:visible;mso-wrap-style:square'>
3823	<v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3824	</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=508
3825	src="SimpleMagnetic_files/image208.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3826
3827	<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3828	arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3829	=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3830	x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3831	slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3832	put any calculated intensity into the 1<sup>st</sup> weak peak (101 & 011)
3833	at 19.82°2Θ thus confirming that the canting is apparently real.</p>
3834
3835	<p class=MsoNormal>This completes the simple magnetic structure tutorials.</p>
3836
3837	<p class=MsoNormal><o:p> </o:p></p>
3838
3839	<p class=MsoNormal><o:p> </o:p></p>
3840
3841	</div>
3842
3843	</body>
3844
3845	</html>

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