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source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3611

Last change on this file since 3611 was 3611, checked in by vondreele, 5 years ago
new tutorial - Magnetic-I & some fixes to Simple Magnetic
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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, the sample has no texture and there is only elastic scattering.
1724	The first term is the ordinary nuclear structure factor found for all
1725	crystalline materials and the second is the magnetic scattering. Note that the
1726	result is a sum of squares implying that the nuclear and magnetic scattering
1727	intensities are summed to give the total that is measured in a magnetic powder
1728	diffraction experiment. This allows us to model the structure as two separate
1729	crystalline phases; one consists of the arrangement of all the atoms in the
1730	crystal structure described with a conventional unit cell and space group (the
1731	chemical or sometimes "nuclear" structure), and the other contains
1732	only the magnetic atoms in a perhaps different unit cell with a magnetic space
1733	group to describe the atom and magnetic moment arrangement (the magnetic
1734	structure). Needless to say the magnetic ions only have one set of positions,
1735	both phases must describe the same atomic arrangement; positions of the
1736	magnetic ions will be linked, as needed, by constraints between the phases in
1737	order to maintain this 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 which 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>In those cases, you would change the file
1806	directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1807	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1809	format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1810	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1811	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1812	format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1813	them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1814	minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1815	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1816	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1817	minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1818	Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1819	downloaded the exercise files (recommended), then the </span><span
1820	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1821	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1822	Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1823	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1824	mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1825	minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1826	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1827	entry will bring you to the location where the files have been downloaded. (It is
1828	also possible to download them manually from <a
1829	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1830	In this case you will need to navigate to the download location manually.)<br>
1831	For this tutorial you should see the data file in the file browser, but if
1832	extensions on data files are not the expected ones, you may need to change the
1833	file type to <b style='mso-bidi-font-weight:normal'>All files (.)</b> to find
1834	the desired file.</span></p>
1835
1836	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1837	auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1838	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1839	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
1840	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1841	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1842	minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1843	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1844	minor-latin'> data</span> file in the first dialog and press <b
1845	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1846	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1847	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1848	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1849	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1850	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1851	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1852	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1853	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1854	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1855	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1856	minor-latin'>Yes</span></b></span> button to proceed.</p>
1857
1858	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1859	text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1860	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1861	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Since
1862	this data file does not define an instrument parameter file, a file dialog will
1863	appear for you to select the correct instrument parameter file. Select <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'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1867	the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1868	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1869	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1870	class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1871	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1872	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1873	minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1874
1875	<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1876	o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1877	visibility:visible;mso-wrap-style:square'>
1878	<v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1879	</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1880	src="SimpleMagnetic_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1881
1882	<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1883	powder pattern</p>
1884
1885	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1886	id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1887	height:401.25pt;visibility:visible;mso-wrap-style:square'>
1888	<v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1889	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1890	src="SimpleMagnetic_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1891
1892	<h3>Step 2: Select Limits </h3>
1893
1894	<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1895	data than we need, so it is helpful to cut down the range and one probably
1896	doesnt want to use the two very broad peaks at the upper end of the pattern as
1897	they dont contain much information for the magnetic structure. One also should
1898	be careful in selecting the lower limit especially for magnetic structure
1899	studies as a small peak may be hidden at low angles that can decisively
1900	determine a magnetic structure (there are none in this example, but this issue
1901	will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1902	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1903	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1904	item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1905	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1906	data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1907	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1908	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1909	set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1910	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1911	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1912	and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1913	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1914	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1915	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1916	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1917	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1919	minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1920	to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1921	and the red upper limit is just below that last two broad peaks. You may also
1922	drag the limit lines to the desired location or place them by a left mouse
1923	click on a data point for the lower limit or a right click on a data point for
1924	the upper limit. The plot should look like</p>
1925
1926	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1927	id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1928	height:401.25pt;visibility:visible;mso-wrap-style:square'>
1929	<v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1930	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1931	src="SimpleMagnetic_files/image006.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1932
1933	<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1934
1935	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1936	text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1937	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1938	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
1939	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1940	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1941	minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1942	information for LaMnO<sub>3</sub> into the current GSAS-II project. This read option
1943	is set to read Crystallographic Information Files (CIF). Other submenu items
1944	will read phase information in other formats.<span style='mso-spacerun:yes'>
1945	</span>Because you used <span style='mso-fareast-font-family:Calibri;
1946	mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1947	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1948	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1949	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1950	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1951	menu entry to open this page and downloaded the exercise files (recommended),
1952	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1953	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1954	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1955	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1956	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1957	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1958	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1959	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1960	location where the files have been downloaded. (It is also possible to download
1961	them manually from <a
1962	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1963	In this case you will need to navigate to the download location manually.)</span></p>
1964
1965	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1966	auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1967	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1968	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
1969	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1970	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1971	minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1972	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1973	minor-latin'> data</span> file in the first dialog and press <b
1974	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1975	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1976	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1977	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1978	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1979	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1980	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1981	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1982	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1983	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1984	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1985	minor-latin'>Yes</span></b></span> button to proceed. You will get the
1986	opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1987	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1988	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1989	to continue.</p>
1990
1991	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1992	auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1993	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1994	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Next
1995	is the histogram selection window; this connects the phase to the data so it
1996	can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1997
1998	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1999	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
2000	o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
2001	visibility:visible;mso-wrap-style:square'>
2002	<v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
2003	</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2004	src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2005
2006	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2007	the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2008	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2009	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2010	and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2011	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2012	minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2013	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2014	o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2015	visibility:visible;mso-wrap-style:square'>
2016	<v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2017	</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2018	src="SimpleMagnetic_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2019
2020	<h3>Step 4. Check powder pattern indexing</h3>
2021
2022	<p class=MsoNormal>Here the objective is to determine how the reflection
2023	positions generated from the chemical (nuclear) crystal structure lattice
2024	match up with the peaks observed for this antiferromagnet. </p>
2025
2026	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2027	text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2028	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2029	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
2030	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2032	minor-latin'>Unit Cells List</span></b> from the tree entries under the
2033	histogram (begins with PWDR); the Indexing controls will be shown<br>
2034	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2035	o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2036	visibility:visible;mso-wrap-style:square'>
2037	<v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2038	</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2039	src="SimpleMagnetic_files/image010.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2040
2041	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2042	auto'>This can be use lattice parameters & space groups to generate expected
2043	reflection positions to check against the peaks in the powder pattern. </p>
2044
2045	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2046	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2047	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2048	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>One
2049	could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2050	& enter lattice parameters by hand, but the easy way is to use the chemical
2051	lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2052	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2053	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2054	Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2055	appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2056	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2057	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2058	This was taken from the Phases present in this project; there could be more
2059	than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2060	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2061	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2062	menu item allows you to get lattice information from any one of the other phase
2063	containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2064	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2065	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2066	and the Indexing controls will be change<br>
2067	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2068	o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2069	visibility:visible;mso-wrap-style:square'>
2070	<v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2071	</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2072	src="SimpleMagnetic_files/image013.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2073	showing the lattice constants for LaMnO3 you had obtained from the <span
2074	class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2075	class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2076	the space group for LaMnO3 (P n m a).</p>
2077
2078	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2079	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2080	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2081	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Press
2082	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2083	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2084	minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2085	after a short pause (while reflections are generated), the plot will show the
2086	calculated reflection line positions.<br>
2087	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2088	o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2089	visibility:visible;mso-wrap-style:square'>
2090	<v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2091	</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2092	src="SimpleMagnetic_files/image015.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2093
2094	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2095	auto'>This is the reflection set for the <span class=SpellE>Bravais</span><span
2096	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2097	lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2098	that may be space group extinct and/or magnetically extinct. N.B., a reflection
2099	that is extinct due to the chemical structure space group could still be
2100	allowed for magnetic scattering.<o:p></o:p></span></p>
2101
2102	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2103	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2104	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2105	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Zoom
2106	in on the lowest part of the pattern to see details of the indexing<br>
2107	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2108	o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2109	visibility:visible;mso-wrap-style:square'>
2110	<v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2111	</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2112	src="SimpleMagnetic_files/image017.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2113
2114	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2115	auto'>Note that every observed peak is indexed (unfortunately the peak at
2116	~15.69°2Θ is probably a contaminant it doesnt exactly match the two
2117	calculated lines that straddle it).</p>
2118
2119	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2120	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2121	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2122	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Change
2123	the space group to <b style='mso-bidi-font-weight:normal'><span
2124	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2125	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2126	(near the bottom of the pull down); the indexing will immediately change<br>
2127	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2128	o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2129	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=544 height=466
2132	src="SimpleMagnetic_files/image019.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 magnetic only peak as expected from an
2135	antiferromagnet; there is another at ~34.4°2Θ. Reset the space group to <b
2136	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2137	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2138	minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2139	and put the cursor on these two in turn; a popup box will tell you they are the
2140	(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2141	the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2142	magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2143	but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2144	dont know yet if they are magnetically allowed or are zero because of the
2145	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:405pt;height:146.25pt;
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=540 height=195
2165	src="SimpleMagnetic_files/image021.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/image023.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/image025.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. Press <b
2227	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2228	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2229	minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2230	choice we have to examine what happens to the atoms for each choice. In some
2231	cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2232	a magnetic moment so it must be rejected. We will try this in the next step. </p>
2233
2234	<h3>Step 5. Make the magnetic phase</h3>
2235
2236	<p class=MsoNormal>In the previous step we did not have to resort to any
2237	doubling of a cell axis to explain the suite of magnetic reflections, so the
2238	propagation vector is zero (in case anyone asks!). To make the magnetic cell
2239	from the chemical cell we will use the transform tool that is in GSAS-II in the
2240	General tab for the chemical structure. That tab is</p>
2241
2242	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2243	id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2244	height:230.25pt;visibility:visible;mso-wrap-style:square'>
2245	<v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2246	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2247	src="SimpleMagnetic_files/image027.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2248
2249	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2250	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2251	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2252	menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2253	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2254	minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2255	dialog box will appear with stuff needed to effect a cell transformation.</p>
2256
2257	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2258	id="Picture_x0020_79" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2259	height:315pt;visibility:visible;mso-wrap-style:square'>
2260	<v:imagedata src="SimpleMagnetic_files/image092.png" o:title=""/>
2261	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
2262	src="SimpleMagnetic_files/image092.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2263
2264	<p class=MsoNormal>The order of operations for the transformation is given at
2265	the top of the window; the U vector permits applying an origin shift to the
2266	atom coordinates before the transformation and the V vector is for an origin
2267	shift after the transformation. The lattice parameters are transformed by
2268	changing the metric tensor via</p>
2269
2270	<p class=MsoNormal><o:p> </o:p></p>
2271
2272	<p class=MsoNormal><span class=GramE>g</span> = <span class=SpellE>gM</span></p>
2273
2274	<p class=MsoNormal><o:p> </o:p></p>
2275
2276	<p class=MsoNormal>The atoms positions are transformed via</p>
2277
2278	<p class=MsoNormal><o:p> </o:p></p>
2279
2280	<p class=MsoNormal>X = M*(X-U<span class=GramE>)+</span>V</p>
2281
2282	<p class=MsoNormal><o:p> </o:p></p>
2283
2284	<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2285	transformation matrix. The anisotropic thermal parameters are transformed via</p>
2286
2287	<p class=MsoNormal><o:p> </o:p></p>
2288
2289	<p class=MsoNormal>U = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2290	class=GramE>(</span>M)</p>
2291
2292	<p class=MsoNormal><o:p> </o:p></p>
2293
2294	<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2295	transformations for e.g. swapping axes. In this case we are not transforming
2296	the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2297	are not shifting the origin so U & V are zeros. We do want the new phase to
2298	be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2299	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2300	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2301	phase magnetic</span></b> button; the dialog will be redrawn</p>
2302
2303	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2304	id="Picture_x0020_80" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2305	height:336pt;visibility:visible;mso-wrap-style:square'>
2306	<v:imagedata src="SimpleMagnetic_files/image093.png" o:title=""/>
2307	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
2308	src="SimpleMagnetic_files/image093.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2309
2310	<p class=MsoNormal>This allows one to select possible magnetic lattice
2311	centering operations as given by the BNS nomenclature. This can be needed if
2312	one had discovered a requirement of doubling a cell axis in the previous step (e.g.
2313	a nonzero propagation vector). This is not required in this case and we are
2314	using the space group (<span class=SpellE>Pnma</span>) for the magnetic cell.
2315	Leave the box at the bottom about constraints checked as we want them to tie
2316	the two phases together.<span style='mso-spacerun:yes'> </span>Press <b
2317	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2318	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2319	minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2320
2321	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2322	id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2323	visibility:visible;mso-wrap-style:square'>
2324	<v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2325	</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2326	src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2327
2328	<p class=MsoNormal>This allows one to reject certain atoms that are known to
2329	not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2330	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2331	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2332	to continue. A new phase will be created and the General tab for it will be
2333	shown.</p>
2334
2335	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2336	id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2337	visibility:visible;mso-wrap-style:square'>
2338	<v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2339	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2340	src="SimpleMagnetic_files/image029.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2341
2342	<p class=MsoNormal>The phase is named with mag appended to the end, the phase
2343	type is magnetic and there are magnetic spin operator selections part way down
2344	the page. You also can see the <span class=SpellE>Lande</span> g factor can be
2345	changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2346	To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2347	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2348	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2349	from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2350
2351	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2352	id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2353	visibility:visible;mso-wrap-style:square'>
2354	<v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2355	</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2356	src="SimpleMagnetic_files/image031.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2357
2358	<p class=MsoNormal>This shows all the possible required constraints between the
2359	chemical structure and the magnetic one. The first eight are for the <span
2360	class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2361	probably necessary for this analysis but the others will do no harm. The last
2362	three tie the lattices together. Select the <span class=SpellE><b
2363	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2364	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2365	minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2366	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2367	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2368	tab</p>
2369
2370	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2371	id="Picture_x0020_22" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;
2372	height:139.5pt;visibility:visible;mso-wrap-style:square'>
2373	<v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2374	</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2375	src="SimpleMagnetic_files/image032.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2376
2377	<p class=MsoNormal>This gives the constraints between the two phases for scale
2378	factors (e.g. phase fractions) and the size & mustrain sample broadening
2379	terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2380	was modeled that way. If you want to use one of the more complex sample
2381	broadening models, you will have to revisit this tab and put in the appropriate
2382	entries to tie those parameters together.</p>
2383
2384	<h3>Step 6. Select spin configuration</h3>
2385
2386	<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2387	consistent with the observed peaks; <span class=SpellE>Pnma</span> and <span
2388	class=SpellE>Pnma</span> (there was also the possibility of <span
2389	class=SpellE>Pnma</span> or <span class=SpellE>Pnma</span> if one chose not
2390	to ignore that contaminating peak at ~15.69°2Θ). First lets try <span
2391	class=SpellE>Pnma</span>; select <b style='mso-bidi-font-weight:normal'><span
2392	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2393	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
2394	for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2395	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2396	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2397	the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2398	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2399	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2400	tab; it will show</p>
2401
2402	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2403	id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2404	height:111.75pt;visibility:visible;mso-wrap-style:square'>
2405	<v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2406	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2407	src="SimpleMagnetic_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2408
2409	<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2410	class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span>) are grey
2411	indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2412	atom site in the space group <span class=SpellE>Pnma</span>. The site symmetry
2413	is marked as -1 indicating an inversion center with spin inversion; this
2414	precludes a magnetic moment. So we need to try the other choice, <span
2415	class=SpellE>Pnma</span>. Return to the <b style='mso-bidi-font-weight:normal'><span
2416	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2417	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2418	tab and change the <b style='mso-bidi-font-weight:normal'><span
2419	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2420	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2421	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2422	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2423	minor-latin'>my</span></b> & <span class=SpellE><b style='mso-bidi-font-weight:
2424	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2425	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2426	spin operators to <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'>red</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'>black</span></b> & <b style='mso-bidi-font-weight:normal'><span
2432	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2433	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>,
2434	respectively. The tab will refresh at each change. When done it should look
2435	like</p>
2436
2437	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2438	id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2439	height:231pt;visibility:visible;mso-wrap-style:square'>
2440	<v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2441	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2442	src="SimpleMagnetic_files/image036.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2443
2444	<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pnma</span>.
2445	The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2446	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2447	minor-latin'>Atoms</span></b> tab now shows</p>
2448
2449	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2450	id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2451	height:121.5pt;visibility:visible;mso-wrap-style:square'>
2452	<v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2453	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2454	src="SimpleMagnetic_files/image038.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2455
2456	<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2457	moment components, because the site symmetry is -1 which allows a magnetic
2458	moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2459	moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2460	and <span class=SpellE>Pnma</span>. The latter can be rejected immediately
2461	because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2462	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2463	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2464	spins?</span></b> button to show the operators), leaving only <span
2465	class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pnma</span>.
2466	Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2467	the choice to <span class=SpellE>Pnma</span> (red, black & red);
2468	well test <span class=SpellE>Pnma</span> later. This might be a good place to
2469	save the project; I called it <b style='mso-bidi-font-weight:normal'><span
2470	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2471	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>.</p>
2472
2473	<h3>Step 7. Solving the magnetic structure</h3>
2474
2475	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2476	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2477	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2478	style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
2479	</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2480
2481	<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2482	consider, <span class=SpellE>Pnma</span> and possibly <span class=SpellE>Pnma</span>,
2483	but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2484	My & <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2485	(the 010) is magnetic and strong, it is likely that the value of <span
2486	class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2487	making a hold on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2488	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2489	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2490	item from the GSAS-II tree; it will show the constraints generated when the
2491	magnetic phase was made</p>
2492
2493	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2494	id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2495	height:230.25pt;visibility:visible;mso-wrap-style:square'>
2496	<v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2497	</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2498	src="SimpleMagnetic_files/image040.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2499
2500	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2501	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2502	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2503	class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2504	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2505	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2506	minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2507
2508	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2509	id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2510	height:168.75pt;visibility:visible;mso-wrap-style:square'>
2511	<v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2512	</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2513	src="SimpleMagnetic_files/image042.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2514
2515	<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2516	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2517	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2518	class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2519	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2520	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2521	The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2522	for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2523
2524	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2525	id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2526	height:227.25pt;visibility:visible;mso-wrap-style:square'>
2527	<v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2528	</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2529	src="SimpleMagnetic_files/image044.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2530
2531	<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2532	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2533	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2534	<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2535	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2536	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2537	tab; you should see</p>
2538
2539	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2540	id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2541	height:75.75pt;visibility:visible;mso-wrap-style:square'>
2542	<v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2543	</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2544	src="SimpleMagnetic_files/image046.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2545
2546	<p class=MsoNormal>The least squares will not begin a refinement of <span
2547	class=SpellE>Mx</span> & <span class=SpellE>Mz</span> starting from zero
2548	since either +/- values are equally possible; the result will be a singularity.
2549	So these values must be offset so set them to <b style='mso-bidi-font-weight:
2550	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2551	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2552	each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2553	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2554	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2555	Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2556	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2557	minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2558	to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2559
2560	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2561	id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2562	height:425.25pt;visibility:visible;mso-wrap-style:square'>
2563	<v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2564	</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2565	src="SimpleMagnetic_files/image048.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2566
2567	<p class=MsoNormal>There does not appear to be any calculated magnetic
2568	intensity, but a zoom onto the low angle (10-30°2Θ) part of the pattern
2569	shows that some intensity was obtained, but clearly not enough.</p>
2570
2571	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2572	id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2573	height:425.25pt;visibility:visible;mso-wrap-style:square'>
2574	<v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2575	</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2576	src="SimpleMagnetic_files/image050.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2577
2578	<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2579	squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2580	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2581	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2582	minor-latin'>M</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
2583	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2584	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2585	The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2586	the low angle portion will show a much better fit.</p>
2587
2588	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2589	id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;
2590	height:426pt;visibility:visible;mso-wrap-style:square'>
2591	<v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2592	</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2593	src="SimpleMagnetic_files/image052.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2594
2595	<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2596	refinement still needs to be done, well do that in the next step after we test
2597	the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2598	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2599	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2600	minor-latin'>LaMnO3 try1</span></b>).</p>
2601
2602	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2603	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2604	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2605	style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
2606	</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2607
2608	<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2609	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2610	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2611	file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2612	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2613	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2614	<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2615	General tab will be shown</p>
2616
2617	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2618	id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2619	height:263.25pt;visibility:visible;mso-wrap-style:square'>
2620	<v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2621	</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2622	src="SimpleMagnetic_files/image054.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2623
2624	<p class=MsoNormal>Now set the spin operators to all <b style='mso-bidi-font-weight:
2625	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2626	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>
2627	for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2628	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2629	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2630	tab</p>
2631
2632	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2633	id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2634	height:93pt;visibility:visible;mso-wrap-style:square'>
2635	<v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2636	</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2637	src="SimpleMagnetic_files/image056.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2638
2639	<p class=MsoNormal>Again, one can make the same argument that since the 010
2640	reflection is large then <span class=GramE>My</span> should be zero. Set <span
2641	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2642	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2643	minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> & <span
2644	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2645	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2646	minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2647	then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2648	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2649	minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2650	hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2651	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2652	minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2653	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2654	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2655	minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2656	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2657	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2658	from the main menu to do a Rietveld refinement. It converges to <span
2659	class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pnma</span>
2660	model at the same step. The low angle portion of the powder pattern shows</p>
2661
2662	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2663	id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2664	height:426pt;visibility:visible;mso-wrap-style:square'>
2665	<v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2666	</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2667	src="SimpleMagnetic_files/image058.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2668
2669	<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2670	but not enough. Again well try to refine the <span class=SpellE>Mx</span>
2671	& <span class=SpellE>Mz</span> components to see what happens. Set the
2672	refine flag for <span class=SpellE>Mn</span> to <b style='mso-bidi-font-weight:
2673	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2674	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
2675	and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2676	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2677	minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2678	residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2679	portion will show a much better fit which is very similar, but slightly poorer
2680	than the result from the <span class=SpellE>Pnma</span> model. To see how,
2681	examine a slightly higher angle region (30-55°2Θ) and compare it with the
2682	same region for the plot for the <span class=SpellE>Pnma</span> model (youll
2683	need 2 instances of GSAS-II running to do this)</p>
2684
2685	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2686	id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2687	height:188.25pt;visibility:visible;mso-wrap-style:square'>
2688	<v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2689	</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2690	src="SimpleMagnetic_files/image060.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2691
2692	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2693	id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:456.75pt;
2694	height:176.25pt;visibility:visible;mso-wrap-style:square'>
2695	<v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2696	</v:shape><![endif]--><![if !vml]><img border=0 width=609 height=235
2697	src="SimpleMagnetic_files/image062.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2698
2699	<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
2700	34.4°2Θ that are well fit by the <span class=SpellE>Pnma</span> model
2701	and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2702	class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pnma</span>
2703	is selected as probably correct. NB: neither model produced any intensity for
2704	the peak at ~15.69°2Θ, so it is most likely to be from a minor
2705	contaminating phase; we can either ignore it or exclude it in the final
2706	refinements.</p>
2707
2708	<h3>Step 8. Complete refinement of the <span class=SpellE>Pnma</span> model
2709	for LaMnO<sub>3</sub></h3>
2710
2711	<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2712	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2713	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2714	try1.gpx</span></b> project file which should have the <span class=SpellE>Pnma</span>
2715	model for the magnetic structure, and look at the powder pattern to decide how
2716	to proceed to complete the refinement.</p>
2717
2718	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2719	id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2720	height:396pt;visibility:visible;mso-wrap-style:square'>
2721	<v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2722	</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2723	src="SimpleMagnetic_files/image064.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2724
2725	<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2726	parameters and sample position need to be refined. It is important to remember
2727	that if a parameter in one phase is varied then the corresponding one in the
2728	other phase must also be varied, otherwise GSAS-II will report the error and
2729	refuse to attempt the refinement. To set refinement of the lattice parameters,
2730	bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2731	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2732	minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2733	phase & check the <b style='mso-bidi-font-weight:normal'><span
2734	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2735	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2736	cell</span></b> box for the lattice parameters. Then select <b
2737	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2738	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2739	minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2740
2741	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2742	id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2743	height:237.75pt;visibility:visible;mso-wrap-style:square'>
2744	<v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2745	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2746	src="SimpleMagnetic_files/image066.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2747
2748	<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2749	style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2750	Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2751	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2752	minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2753	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2754	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2755	minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2756	the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2757	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2758	minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2759	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2760	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2761	minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2762	Also, it would appear that the instrument parameters do not adequately describe
2763	the anisotropic broadening of the lowest angle reflection so we will need to
2764	include that. Select <b style='mso-bidi-font-weight:normal'><span
2765	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2766	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2767	Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2768	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2769	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2770	Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2771	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2772	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2773	until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesnt
2774	change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2775	~6.6% with a nice clean plot</p>
2776
2777	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2778	id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:465pt;
2779	height:404.25pt;visibility:visible;mso-wrap-style:square'>
2780	<v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2781	</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2782	src="SimpleMagnetic_files/image068.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2783
2784	<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2785	parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2786	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2787	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2788	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2789	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2790	minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase, double click
2791	the refine column heading and select <b style='mso-bidi-font-weight:normal'><span
2792	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2793	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2794	& <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2795	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2796	minor-latin'>U.</span></b> This will add these parameters as allowed by
2797	symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2798	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2799	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2800	tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2801	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2802	minor-latin'>La <span class=SpellE>Mn</span> O3 mag</span></b> and double click
2803	the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2804	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2805	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2806	& <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2807	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2808	minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2809	class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2810	in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2811	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2812	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2813	from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2814	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2815	minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2816	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2817	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2818	minor-latin'>6</span></b>. Finally do <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'>Calculate/Refine</span></b>
2821	until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2822	a plot that is hardly different from the previous one. If you press the <b
2823	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2824	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2825	minor-latin'>W</span></b> key with the focus on the plot, GSAS-II will show
2826	the weighted difference curve below the plot</p>
2827
2828	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2829	id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2830	height:395.25pt;visibility:visible;mso-wrap-style:square'>
2831	<v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2832	</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2833	src="SimpleMagnetic_files/image070.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2834
2835	<p class=MsoNormal>This curve shows a couple of peaks which are from some contaminating
2836	phase, but otherwise the fluctuations are mostly within 2<span
2837	style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2838	moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2839	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2840	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2841	minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2842	zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2843	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2844	minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2845	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2846	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2847	minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2848	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2849	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2850	minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2851	refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2852	was a valid assumption.</p>
2853
2854	<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2855
2856	<p class=MsoNormal>To draw the magnetic structure select the <b
2857	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2858	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2859	minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2860	have a single line matching that of the Atoms table with a few extra columns.</p>
2861
2862	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2863	id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2864	height:96.75pt;visibility:visible;mso-wrap-style:square'>
2865	<v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2866	</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2867	src="SimpleMagnetic_files/image073.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2868
2869	<p class=MsoNormal><o:p> </o:p></p>
2870
2871	<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2872	atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2873	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2874	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2875	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2876	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2877	minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2878	entries</p>
2879
2880	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2881	id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2882	height:185.25pt;visibility:visible;mso-wrap-style:square'>
2883	<v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2884	</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2885	src="SimpleMagnetic_files/image074.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2886
2887	<p class=MsoNormal>The plot will show the unit cell contents of <span
2888	class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2889	in layers along the b-axis with the <span class=GramE>moments</span>
2890	antiparallel from one layer to the next. Some are red indicating that a spin
2891	inversion operation was applied for that atom moment.</p>
2892
2893	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2894	id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2895	height:384.75pt;visibility:visible;mso-wrap-style:square'>
2896	<v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2897	</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2898	src="SimpleMagnetic_files/image075.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2899
2900	<p class=MsoNormal>This completes this tutorial; you can save the project if
2901	you wish & close GSAS-II.</p>
2902
2903	<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2904
2905	<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2906	profoundly changed by addition of Ca in place of some of the La; in this case
2907	ferromagnetic ordering apparently was obtained. This tutorial will investigate
2908	that from neutron powder data collected at 50K on the same instrument as the
2909	first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2910	Start GSAS-II if you have not done so already.</p>
2911
2912	<p class=MsoNormal><o:p> </o:p></p>
2913
2914	<h3>Step 1: Read in the data file</h3>
2915
2916	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2917	text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2918	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2919	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
2920	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2921	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2922	minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2923	to read the data file into the current GSAS-II project. This read option is set
2924	to read any of the powder data formats defined for GSAS (angles in <span
2925	class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2926	the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2927	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2928	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2929	format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2930	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2931	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2932	format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2933	style='mso-spacerun:yes'> </span>In those cases, you would change the file
2934	directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2935	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2936	minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2937	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2938	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2939	minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2940	(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2941	Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2942	minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2943	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2944	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2945	minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2946	Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2947	downloaded the exercise files (recommended), then the </span><span
2948	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2949	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2950	Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2951	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2952	mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2953	minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2954	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2955	entry will bring you to the location where the files have been downloaded. (It
2956	is also possible to download them manually from <a
2957	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
2958	In this case you will need to navigate to the download location manually.)<br>
2959	For this tutorial you should see the data file in the file browser, but if
2960	extensions on data files are not the expected ones, you may need to change the
2961	file type to <b style='mso-bidi-font-weight:normal'>All files (.)</b> to find
2962	the desired file.</span></p>
2963
2964	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2965	auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2966	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2967	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
2968	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2969	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2970	minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2971	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2972	minor-latin'> data</span> file in the first dialog and press <b
2973	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2974	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2975	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2976	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2977	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2978	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2979	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2980	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2981	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2982	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2983	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2984	minor-latin'>Yes</span></b></span> button to proceed.</p>
2985
2986	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2987	text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2988	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2989	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Since
2990	this data file does not define an instrument parameter file, a file dialog will
2991	appear for you to select the correct instrument parameter file. Select <b
2992	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2993	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2994	minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2995	the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2996	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2997	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2998	class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
2999	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3000	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3001	minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3002
3003	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3004	id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
3005	height:207pt;visibility:visible;mso-wrap-style:square'>
3006	<v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3007	</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3008	src="SimpleMagnetic_files/image076.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3009
3010	<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3011	plot window will show the powder pattern</p>
3012
3013	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3014	id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3015	height:407.25pt;visibility:visible;mso-wrap-style:square'>
3016	<v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3017	</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3018	src="SimpleMagnetic_files/image077.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3019
3020	<h3>Step 2: Select Limits </h3>
3021
3022	<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3023	data than we need, so it is helpful to cut down the range. Click on the <b
3024	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3025	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3026	minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3027	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3028	mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3029	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3030	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3031	minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3032	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3033	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3034	minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3035	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3036	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3037	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3038	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3039	and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3040	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3041	minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3042	moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3043	peak and the red upper limit is just below that last broad hump. You may also
3044	drag the limit lines to the desired location or place them by a left mouse
3045	click on a data point for the lower limit or a right click on a data point for
3046	the upper limit.</p>
3047
3048	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3049	id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3050	height:426pt;visibility:visible;mso-wrap-style:square'>
3051	<v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3052	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3053	src="SimpleMagnetic_files/image079.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3054
3055	<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3056	La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3057
3058	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3059	text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3060	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3061	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
3062	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3063	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3064	minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3065	information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3066	option is set to read Crystallographic Information Files (CIF). Other submenu
3067	items will read phase information in other formats.<span
3068	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
3069	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3070	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3071	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3072	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3073	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3074	menu entry to open this page and downloaded the exercise files (recommended),
3075	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3076	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3077	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3078	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3079	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3080	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3081	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3082	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3083	location where the files have been downloaded. (It is also possible to download
3084	them manually from <a
3085	href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
3086	In this case you will need to navigate to the download location manually.)</span></p>
3087
3088	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3089	text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3090	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3091	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
3092	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3093	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3094	minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3095	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3096	minor-latin'> data</span> file in the first dialog and press <b
3097	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3098	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3099	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3100	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3101	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3102	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3103	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3104	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3105	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3106	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3107	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3108	minor-latin'>Yes</span></b></span> button to proceed. You will get the
3109	opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3110	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3111	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3112	to continue.</p>
3113
3114	<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3115	window; this connects the phase to the data so it can be used in subsequent</p>
3116
3117	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3118	id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3119	height:168pt;visibility:visible;mso-wrap-style:square'>
3120	<v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3121	</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3122	src="SimpleMagnetic_files/image094.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3123
3124	<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3125	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3126	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3127	minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3128	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3129	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3130	The General tab for the phase is shown next<br>
3131	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3132	o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3133	visibility:visible;mso-wrap-style:square'>
3134	<v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3135	</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3136	src="SimpleMagnetic_files/image096.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3137
3138	<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3139	the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3140	is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3141	this case just as well as the standard setting so we can proceed without any
3142	concern.</p>
3143
3144	<h3>Step 4. Check powder pattern indexing</h3>
3145
3146	<p class=MsoNormal>Here the objective is to determine how the reflection
3147	positions generated from the chemical (nuclear) crystal structure lattice
3148	match up with the peaks observed for this antiferromagnet. </p>
3149
3150	<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3151	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3152	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3153	List</span></b> from the tree entries under the histogram (begins with PWDR);
3154	the Indexing controls will be shown<br>
3155	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3156	o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3157	visibility:visible;mso-wrap-style:square'>
3158	<v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3159	</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3160	src="SimpleMagnetic_files/image112.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3161
3162	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3163	can be use lattice parameters & space groups to generate expected
3164	reflection positions to check against the peaks in the powder pattern. Do <b
3165	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3166	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3167	minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3168	selection box will appear with only one choice. This was taken from the Phases
3169	present in this project; there could be more than one depending on what you
3170	loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3171	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3172	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3173	menu item allows you to get lattice information from any one of the other phase
3174	containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3175	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3176	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3177	and the Indexing controls will be change</p>
3178
3179	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3180	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3181	o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3182	visibility:visible;mso-wrap-style:square'>
3183	<v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3184	</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3185	src="SimpleMagnetic_files/image120.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3186	style='mso-special-character:line-break'>
3187	<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3188	<![endif]></p>
3189
3190	<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3191	LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3192	file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3193	lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3194	(P b n m).</p>
3195
3196	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3197	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3198	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3199	minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3200	after a short pause (while reflections are generated), the plot will show the
3201	calculated reflection line positions. Zoom in on the lowest part of the pattern
3202	to see 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:465.75pt;
3204	height:327.75pt;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=621 height=437
3207	src="SimpleMagnetic_files/image127.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 to <span class=SpellE>Pbnm</span>; the indexing
3215	will change.</p>
3216
3217	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3218	id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3219	height:330pt;visibility:visible;mso-wrap-style:square'>
3220	<v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3221	</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=440
3222	src="SimpleMagnetic_files/image128.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3223	Then check the box <b style='mso-bidi-font-weight:normal'><span
3224	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3225	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3226	class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3227	the tab will be changed showing some more options</p>
3228
3229	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3230	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3231	o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3232	visibility:visible;mso-wrap-style:square'>
3233	<v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3234	</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3235	src="SimpleMagnetic_files/image129.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3236
3237	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3238	the sample is ferromagnetic, all the magnetic scattering could be expected to
3239	coincide with the scattering from the chemical cell. There are no extra
3240	reflections; making it difficult to discern which spin configuration is
3241	appropriate without knowing the scattering from the chemical cell. Changing the
3242	spins will cause the lowest index lines to be extinct (as antiferromagnetic
3243	selections are made); these can be seen by moving the lower limit to below
3244	10°2Θ. The problem is that they may have no intensity because of the
3245	moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> ≠
3246	0, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3247	allowed by the magnetic symmetry. Thus, we will have to defer this testing
3248	until after we have a computed pattern from the chemical cell and can compute
3249	some trial patterns from the magnetic cell.</p>
3250
3251	<h3>Step 5. Make the magnetic phase</h3>
3252
3253	<p class=MsoNormal>In the previous step we did not have to resort to any
3254	doubling of a cell axis to explain the suite of magnetic reflections, so the
3255	propagation vector is zero (in case anyone asks!). To make the magnetic cell
3256	from the chemical cell we will use the transform tool that is in GSAS-II in the
3257	General tab for the chemical structure. That tab is</p>
3258
3259	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3260	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3261	o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3262	visibility:visible;mso-wrap-style:square'>
3263	<v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3264	</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3265	src="SimpleMagnetic_files/image130.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3266
3267	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3268	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3269	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3270	menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3271	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3272	minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3273	dialog box will appear with stuff needed to effect a cell transformation.</p>
3274
3275	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3276	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81"
3277	o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:315pt;
3278	visibility:visible;mso-wrap-style:square'>
3279	<v:imagedata src="SimpleMagnetic_files/image171.png" o:title=""/>
3280	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
3281	src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
3282
3283	<p class=MsoNormal>The order of operations for the transformation is given at
3284	the top of the window; this was described in the 1<sup>st</sup> part of this
3285	tutorial. We do want the new phase to be magnetic so press the <b
3286	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3287	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3288	minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3289	redrawn</p>
3290
3291	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3292	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82"
3293	o:spid="_x0000_i1043" type="#_x0000_t75" style='width:274.5pt;height:336pt;
3294	visibility:visible;mso-wrap-style:square'>
3295	<v:imagedata src="SimpleMagnetic_files/image173.png" o:title=""/>
3296	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
3297	src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
3298
3299	<p class=MsoNormal>This allows one to select possible magnetic lattice centering
3300	operations as given by the BNS nomenclature. This can be needed if one had
3301	discovered a requirement of doubling a cell axis in the previous step (e.g. a
3302	nonzero propagation vector). This is not required in this case and we are using
3303	the same nonstandard space group (<span class=SpellE>Pnma</span>) for the
3304	magnetic cell that is used for the chemical cell. Leave the box at the bottom
3305	about constraints checked as we want them to tie the two phases together.<span
3306	style='mso-spacerun:yes'> </span>Press <b style='mso-bidi-font-weight:normal'><span
3307	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3308	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3309	to continue; a new popup will appear</p>
3310
3311	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3312	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3313	o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3314	visibility:visible;mso-wrap-style:square'>
3315	<v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3316	</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3317	src="SimpleMagnetic_files/image140.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3318
3319	<p class=MsoNormal>This allows one to reject certain atoms that are known to
3320	not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3321	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3322	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3323	to continue. A new phase will be created and the General tab for it will be
3324	shown.</p>
3325
3326	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3327	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3328	o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3329	visibility:visible;mso-wrap-style:square'>
3330	<v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3331	</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3332	src="SimpleMagnetic_files/image141.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3333
3334	<p class=MsoNormal>The phase is named with mag appended to the end, the phase
3335	type is magnetic and there are magnetic spin operator selections part way down
3336	the page; they are all black. You also can see the <span class=SpellE>Lande</span>
3337	g factor can be changed if needed and the phase only contains the <span
3338	class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3339	built linking the two phases together. Look at Constraints if you wish to see
3340	them.</p>
3341
3342	<h3>Step 6. Select spin configuration</h3>
3343
3344	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3345	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3346	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3347	minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3348	are shown</p>
3349
3350	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3351	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3352	o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3353	visibility:visible;mso-wrap-style:square'>
3354	<v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3355	</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3356	src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3357
3358	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3359	that <span class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span> are
3360	shown with 0.0 for each and the site symmetry is -1; an inversion with no
3361	spin flip allows the site to have a magnetic moment. So the all black
3362	configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3363	symmetry. If you make one of the spin operators <b style='mso-bidi-font-weight:
3364	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3365	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3366	(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3367	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3368	minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3369	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3370	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3371	class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3372	the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3373	that the inversion operation (#5) also has a spin inversion. This spin
3374	arrangement wouldnt allow the <span class=SpellE>Mn</span> to have a moment so
3375	it must be rejected.</p>
3376
3377	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3378	style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3379	id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3380	height:199.5pt;visibility:visible;mso-wrap-style:square'>
3381	<v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3382	</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3383	src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3384
3385	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3386	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3387	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3388	minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3389	& <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3390	nonzero value.</p>
3391
3392	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3393	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3394	o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3395	visibility:visible;mso-wrap-style:square'>
3396	<v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3397	</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3398	src="SimpleMagnetic_files/image146.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3399
3400	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3401	you try other spin configurations this way, you will quickly see that an odd
3402	number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3403	centers with spin flips and all must be rejected on that basis leaving only
3404	configurations with an even number of spin flips (e.g. <span class=SpellE>bbb</span>,
3405	<span class=SpellE>rrb</span>, <span class=SpellE>rbr</span> and <span
3406	class=SpellE>brr</span>) for which the inversion center does not have a spin
3407	flip and thus can carry a magnetic moment. We will have to test each in turn,
3408	moreover the moment direction also needs to be established (e.g. values of <span
3409	class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span>).</p>
3410
3411	<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3412
3413	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3414	of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3415	and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3416	behavior if any are started at zero. So we must begin any test refinement with
3417	nonzero moment components. We may discover later that some moment component is
3418	nearly zero; it can then be set to zero and a hold placed on that value to
3419	avoid the singularity. We will need to test each spin configuration in turn
3420	& then compare them to find the best one. To proceed select the <span
3421	class=SpellE>the</span> magnetic phase and set the spins to <span
3422	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3423	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3424	minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span> (i.e. all <b
3425	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3426	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3427	minor-latin'>black</span></b>). Then select the <b style='mso-bidi-font-weight:
3428	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3429	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3430	tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3431	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3432	minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3433	class=SpellE><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'>Mx</span></b></span>, <b
3436	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3437	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3438	minor-latin'>My</span></b> & <span class=SpellE><b style='mso-bidi-font-weight:
3439	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3440	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3441	this provides a suitable starting point. The default refinement is just scale
3442	factor & background; do <b style='mso-bidi-font-weight:normal'><span
3443	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3444	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3445	It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3446	will look like</p>
3447
3448	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3449	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3450	o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3451	visibility:visible;mso-wrap-style:square'>
3452	<v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3453	</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3454	src="SimpleMagnetic_files/image148.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3455
3456	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3457	there is intensity mismatches at low angles because the magnetic structure is
3458	incorrect, but there is also misfits due to peak position errors. We can refine
3459	lattice parameters and sample position to address this. Select each phase in
3460	turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3461	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3462	minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3463	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3464	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3465	minor-latin'>General</span></b> tab for each; the constraints connecting them
3466	were built earlier by the Transform operation in GSAS-II. Next select <b
3467	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3468	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3469	minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3470	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3471	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3472	entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3473	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3474	minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3475	and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3476	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3477	minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3478	refinement; change <b style='mso-bidi-font-weight:normal'><span
3479	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3480	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3481	radius</span></b> to <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'>650</span></b>
3484	so the result is in microns. Now do <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'>Calculate/Refine</span></b>
3487	again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3488	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3489	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3490	minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3491	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3492	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3493	Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3494	name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3495	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3496	minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3497	class=SpellE>gpx</span> is assumed & the <span class=SpellE>bbb</span>
3498	refers to the <span class=SpellE>all black</span> configuration which we will
3499	test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3500	the spin configurations.</p>
3501
3502	<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3503	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3504	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3505	style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
3506	</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3507	configuration <span class=SpellE>Pbnm</span></h4>
3508
3509	<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3510	magnetic moment components to obtain the optimal values for the spin
3511	configuration and thus the best fit. Select the magnetic phase and go to the <b
3512	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3513	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3514	minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3515	and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3516	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3517	minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> from the popup
3518	dialog. It should look like</p>
3519
3520	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3521	id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3522	height:89.25pt;visibility:visible;mso-wrap-style:square'>
3523	<v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3524	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3525	src="SimpleMagnetic_files/image150.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3526
3527	<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3528	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3529	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3530	from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3531	and still a poor fit for the low angle reflections</p>
3532
3533	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3534	id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3535	height:330pt;visibility:visible;mso-wrap-style:square'>
3536	<v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3537	</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=440
3538	src="SimpleMagnetic_files/image152.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3539
3540	<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3541	are</p>
3542
3543	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3544	id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471.75pt;
3545	height:92.25pt;visibility:visible;mso-wrap-style:square'>
3546	<v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3547	</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=123
3548	src="SimpleMagnetic_files/image153.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3549
3550	<p class=MsoNormal>So we test the next possibility.</p>
3551
3552	<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3553	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3554	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3555	style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
3556	</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3557	configuration <span class=SpellE>Pbnm</span></h4>
3558
3559	<p class=MsoNormal>Since we want to be able to compare results, start a new
3560	GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3561	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3562	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3563	project. Immediately do a <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'>Save Project
3566	as</span></b> and name it <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'>LaCaMnO3 <span
3569	class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3570	then your reference starting structure will be lost!). Then select the magnetic
3571	phase and the General tab is displayed. Set the spin configuration to <b
3572	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3573	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3574	minor-latin'>red</span></b>, <b style='mso-bidi-font-weight:normal'><span
3575	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3576	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3577	<span class=GramE>& </span><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'>black</span></b>.
3580	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3581	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3582	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3583	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3584	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3585	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3586	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3587	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3588	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3589	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3590	minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3591	<span class=SpellE>Rwp</span> ~8.0% which is much better than the <span
3592	class=SpellE>bbb</span> spin configuration and the plot gives a far better fit
3593	to the low angle peaks</p>
3594
3595	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3596	id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:471.75pt;
3597	height:331.5pt;visibility:visible;mso-wrap-style:square'>
3598	<v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3599	</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=442
3600	src="SimpleMagnetic_files/image154.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3601
3602	<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3603	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3604	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3605	tab shows a very strong <span class=SpellE>Mz</span> component <span
3606	class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3607	class=SpellE>Mn</span> with the other two components near zero.</p>
3608
3609	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3610	id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3611	height:88.5pt;visibility:visible;mso-wrap-style:square'>
3612	<v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3613	</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3614	src="SimpleMagnetic_files/image155.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3615
3616	<p class=MsoNormal>Lets test the next one.</p>
3617
3618	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3619	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3620	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3621	style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
3622	</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3623	configuration <span class=SpellE>Pbnm</span></h4>
3624
3625	<p class=MsoNormal><o:p> </o:p></p>
3626
3627	<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3628	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3629	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3630	minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3631	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3632	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3633	project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3634	the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3635	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3636	minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3637	the magnetic phase and the General tab is displayed. Set the spin configuration
3638	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3639	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3640	minor-latin'>red</span></b>, <b style='mso-bidi-font-weight:normal'><span
3641	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3642	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>
3643	<span class=GramE>& </span><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'>red</span></b>.
3646	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3647	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3648	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3649	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3650	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3651	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3652	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3653	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3654	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3655	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3656	minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3657	poorer (<span class=SpellE>Rwp</span> ~8.2%) than the <span class=SpellE>rrb</span>
3658	model. The plot is very similar</p>
3659
3660	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3661	id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3662	height:330.75pt;visibility:visible;mso-wrap-style:square'>
3663	<v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3664	</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3665	src="SimpleMagnetic_files/image156.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3666
3667	<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3668	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3669	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3670	display shows a strong <span class=GramE>My</span> moment component with <span
3671	class=SpellE>Mx</span> & <span class=SpellE>Mz</span> small</p>
3672
3673	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3674	id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3675	height:94.5pt;visibility:visible;mso-wrap-style:square'>
3676	<v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3677	</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3678	src="SimpleMagnetic_files/image158.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3679
3680	<p class=MsoNormal>We should now check the last spin configuration.</p>
3681
3682	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3683	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3684	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3685	style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
3686	</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3687	configuration <span class=SpellE>Pbnm</span></h4>
3688
3689	<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3690	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3691	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3692	minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3693	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3694	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3695	project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3696	the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3697	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3698	minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3699	the magnetic phase and the General tab is displayed. Set the spin configuration
3700	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3701	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3702	minor-latin'>black</span></b>, <b style='mso-bidi-font-weight:normal'><span
3703	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3704	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3705	<span class=GramE>& </span><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	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3709	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3710	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3711	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3712	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3713	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3714	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3715	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3716	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3717	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3718	minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3719	the <span class=SpellE>rrb</span> model (Rwp~8.0%) but better than the <span
3720	class=SpellE>rbr</span> one. The plot is very similar</p>
3721
3722	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3723	id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3724	height:333pt;visibility:visible;mso-wrap-style:square'>
3725	<v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3726	</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3727	src="SimpleMagnetic_files/image160.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3728
3729	<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3730	class=SpellE>Mx</span> moment component with My & <span class=SpellE>Mz</span>
3731	small.</p>
3732
3733	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3734	id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3735	height:81pt;visibility:visible;mso-wrap-style:square'>
3736	<v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3737	</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3738	src="SimpleMagnetic_files/image175.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3739
3740	<p class=MsoNormal><o:p> </o:p></p>
3741
3742	<p class=MsoNormal>Clearly the <span class=SpellE>bbb</span> configuration is
3743	not correct, but which one of the other three is difficult to choose at
3744	present. Lets complete the refinement on each one and see where that leads.
3745	All that is required is to add the remaining atom parameters (<b
3746	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3747	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3748	minor-latin'>X</span></b> & <b style='mso-bidi-font-weight:normal'><span
3749	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3750	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3751	For each of the <span class=SpellE>rrb</span>, <span class=SpellE>rbr</span>
3752	and <span class=SpellE>brr</span> models go to each phase <b
3753	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3754	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3755	minor-latin'>Atoms</span></b> tab and change the refinement flags to <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'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3759	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3760	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3761	for the magnetic ones. Also make the number of <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'>Background</span></b>
3764	terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3765	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3766	minor-latin'>6</span></b> for each; that will provide slight improvement as
3767	well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3768	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3769	minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3770	each one. After several cycles of refinement I find the <span class=SpellE>rrb</span>
3771	model <span class=SpellE>Rwp</span>=7.615%, the <span class=SpellE>rbr</span>
3772	model <span class=SpellE>Rwp</span>=7.716% and the <span class=SpellE>brr</span>
3773	model <span class=SpellE>Rwp</span>=7.591%.</p>
3774
3775	<p class=MsoNormal>Finally, if one examines the Atom tabs for the <span
3776	class=SpellE>rrb</span> and <span class=SpellE>brr</span> models, the <span
3777	class=GramE>My</span> component of the magnetic moment is quite close to zero
3778	(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3779	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3780	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3781	minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <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'>Constraints</span></b> for each as well to keep them at zero.
3785	Repeat <b 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'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3788	for the <span class=SpellE>rrb</span> model and <span class=SpellE>Rwp</span>=7.558%
3789	for the <span class=SpellE>brr</span> model indicating a slight preference
3790	for the latter. A very close look at the peak at 32.7°2Θ gives some
3791	indication of where this small difference in residual comes from (<span
3792	class=SpellE>rrb</span> on left & <span class=SpellE>brr</span> on
3793	right).The plots are the square root of intensity and the weighted difference
3794	is shown below. </p>
3795
3796	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3797	id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3798	height:511.5pt;visibility:visible;mso-wrap-style:square'>
3799	<v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3800	</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=682
3801	src="SimpleMagnetic_files/image179.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3802	id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3803	height:510pt;visibility:visible;mso-wrap-style:square'>
3804	<v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3805	</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3806	src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3807
3808	<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3809	& 020 for the <span class=SpellE>rrb</span> model; for the <span
3810	class=SpellE>brr</span> model the 200 is absent. This extra reflection makes a
3811	contribution to the profile for <span class=SpellE>rrb</span> that makes the
3812	fit slightly worse than for the <span class=SpellE>brr</span> model. Thus,
3813	the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3814	as <span class=SpellE>Pbnm</span> (not <span class=SpellE>Pbnm</span>). The
3815	structure looks like</p>
3816
3817	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3818	id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3819	height:501.75pt;visibility:visible;mso-wrap-style:square'>
3820	<v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3821	</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3822	src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3823
3824	<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3825	arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3826	=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3827	x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3828	slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3829	put any calculated intensity into the 1<sup>st</sup> weak peak (101 & 011)
3830	at 19.82°2Θ thus confirming that the canting is apparently real.</p>
3831
3832	<p class=MsoNormal>This completes the simple magnetic structure tutorials.</p>
3833
3834	<p class=MsoNormal><o:p> </o:p></p>
3835
3836	<p class=MsoNormal><o:p> </o:p></p>
3837
3838	</div>
3839
3840	</body>
3841
3842	</html>

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