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839	mso-add-space:auto;
840	mso-pagination:widow-orphan;
841	border:none;
842	mso-border-bottom-alt:solid #5B9BD5 1.0pt;
843	mso-border-bottom-themecolor:accent1;
844	padding:0in;
845	mso-padding-alt:0in 0in 4.0pt 0in;
846	font-size:26.0pt;
847	font-family:"Calibri Light",sans-serif;
848	mso-ascii-font-family:"Calibri Light";
849	mso-ascii-theme-font:major-latin;
850	mso-fareast-font-family:"Times New Roman";
851	mso-fareast-theme-font:major-fareast;
852	mso-hansi-font-family:"Calibri Light";
853	mso-hansi-theme-font:major-latin;
854	mso-bidi-font-family:"Times New Roman";
855	mso-bidi-theme-font:major-bidi;
856	color:#323E4F;
857	mso-themecolor:text2;
858	mso-themeshade:191;
859	letter-spacing:.25pt;
860	mso-font-kerning:14.0pt;}
861	p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
862	{mso-style-noshow:yes;
863	mso-style-priority:10;
864	mso-style-unhide:no;
865	mso-style-qformat:yes;
866	mso-style-link:"Title Char";
867	mso-style-next:Normal;
868	mso-style-type:export-only;
869	margin:0in;
870	margin-bottom:.0001pt;
871	mso-add-space:auto;
872	mso-pagination:widow-orphan;
873	border:none;
874	mso-border-bottom-alt:solid #5B9BD5 1.0pt;
875	mso-border-bottom-themecolor:accent1;
876	padding:0in;
877	mso-padding-alt:0in 0in 4.0pt 0in;
878	font-size:26.0pt;
879	font-family:"Calibri Light",sans-serif;
880	mso-ascii-font-family:"Calibri Light";
881	mso-ascii-theme-font:major-latin;
882	mso-fareast-font-family:"Times New Roman";
883	mso-fareast-theme-font:major-fareast;
884	mso-hansi-font-family:"Calibri Light";
885	mso-hansi-theme-font:major-latin;
886	mso-bidi-font-family:"Times New Roman";
887	mso-bidi-theme-font:major-bidi;
888	color:#323E4F;
889	mso-themecolor:text2;
890	mso-themeshade:191;
891	letter-spacing:.25pt;
892	mso-font-kerning:14.0pt;}
893	p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
894	{mso-style-noshow:yes;
895	mso-style-priority:10;
896	mso-style-unhide:no;
897	mso-style-qformat:yes;
898	mso-style-link:"Title Char";
899	mso-style-next:Normal;
900	mso-style-type:export-only;
901	margin-top:0in;
902	margin-right:0in;
903	margin-bottom:15.0pt;
904	margin-left:0in;
905	mso-add-space:auto;
906	mso-pagination:widow-orphan;
907	border:none;
908	mso-border-bottom-alt:solid #5B9BD5 1.0pt;
909	mso-border-bottom-themecolor:accent1;
910	padding:0in;
911	mso-padding-alt:0in 0in 4.0pt 0in;
912	font-size:26.0pt;
913	font-family:"Calibri Light",sans-serif;
914	mso-ascii-font-family:"Calibri Light";
915	mso-ascii-theme-font:major-latin;
916	mso-fareast-font-family:"Times New Roman";
917	mso-fareast-theme-font:major-fareast;
918	mso-hansi-font-family:"Calibri Light";
919	mso-hansi-theme-font:major-latin;
920	mso-bidi-font-family:"Times New Roman";
921	mso-bidi-theme-font:major-bidi;
922	color:#323E4F;
923	mso-themecolor:text2;
924	mso-themeshade:191;
925	letter-spacing:.25pt;
926	mso-font-kerning:14.0pt;}
927	a:link, span.MsoHyperlink
928	{mso-style-noshow:yes;
929	mso-style-priority:99;
930	color:blue;
931	text-decoration:underline;
932	text-underline:single;}
933	a:visited, span.MsoHyperlinkFollowed
934	{mso-style-noshow:yes;
935	mso-style-priority:99;
936	color:purple;
937	text-decoration:underline;
938	text-underline:single;}
939	p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
940	{mso-style-noshow:yes;
941	mso-style-priority:99;
942	mso-style-link:"Document Map Char";
943	margin:0in;
944	margin-bottom:.0001pt;
945	mso-pagination:widow-orphan;
946	font-size:8.0pt;
947	font-family:"Tahoma",sans-serif;
948	mso-fareast-font-family:"Times New Roman";
949	mso-fareast-theme-font:minor-fareast;}
950	p
951	{mso-style-noshow:yes;
952	mso-style-priority:99;
953	mso-margin-top-alt:auto;
954	margin-right:0in;
955	mso-margin-bottom-alt:auto;
956	margin-left:0in;
957	mso-pagination:widow-orphan;
958	font-size:12.0pt;
959	font-family:"Times New Roman",serif;
960	mso-fareast-font-family:"Times New Roman";
961	mso-fareast-theme-font:minor-fareast;}
962	pre
963	{mso-style-noshow:yes;
964	mso-style-priority:99;
965	mso-style-link:"HTML Preformatted Char";
966	margin:0in;
967	margin-bottom:.0001pt;
968	mso-pagination:widow-orphan;
969	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;
970	font-size:10.0pt;
971	font-family:"Courier New";
972	mso-fareast-font-family:"Times New Roman";}
973	p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
974	{mso-style-noshow:yes;
975	mso-style-priority:99;
976	mso-style-link:"Balloon Text Char";
977	margin:0in;
978	margin-bottom:.0001pt;
979	mso-pagination:widow-orphan;
980	font-size:8.0pt;
981	font-family:"Tahoma",sans-serif;
982	mso-fareast-font-family:"Times New Roman";
983	mso-fareast-theme-font:minor-fareast;}
984	span.MsoPlaceholderText
985	{mso-style-noshow:yes;
986	mso-style-priority:99;
987	mso-style-unhide:no;
988	color:gray;}
989	p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
990	{mso-style-noshow:yes;
991	mso-style-priority:1;
992	mso-style-unhide:no;
993	mso-style-qformat:yes;
994	mso-style-parent:"";
995	margin:0in;
996	margin-bottom:.0001pt;
997	mso-pagination:widow-orphan;
998	font-size:12.0pt;
999	font-family:"Times New Roman",serif;
1000	mso-fareast-font-family:"Times New Roman";
1001	mso-fareast-theme-font:minor-fareast;}
1002	p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1003	{mso-style-noshow:yes;
1004	mso-style-priority:34;
1005	mso-style-unhide:no;
1006	mso-style-qformat:yes;
1007	margin-top:0in;
1008	margin-right:0in;
1009	margin-bottom:0in;
1010	margin-left:.5in;
1011	margin-bottom:.0001pt;
1012	mso-add-space:auto;
1013	mso-pagination:widow-orphan;
1014	font-size:12.0pt;
1015	font-family:"Times New Roman",serif;
1016	mso-fareast-font-family:"Times New Roman";
1017	mso-fareast-theme-font:minor-fareast;}
1018	p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1019	{mso-style-noshow:yes;
1020	mso-style-priority:34;
1021	mso-style-unhide:no;
1022	mso-style-qformat:yes;
1023	mso-style-type:export-only;
1024	margin-top:0in;
1025	margin-right:0in;
1026	margin-bottom:0in;
1027	margin-left:.5in;
1028	margin-bottom:.0001pt;
1029	mso-add-space:auto;
1030	mso-pagination:widow-orphan;
1031	font-size:12.0pt;
1032	font-family:"Times New Roman",serif;
1033	mso-fareast-font-family:"Times New Roman";
1034	mso-fareast-theme-font:minor-fareast;}
1035	p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1036	{mso-style-noshow:yes;
1037	mso-style-priority:34;
1038	mso-style-unhide:no;
1039	mso-style-qformat:yes;
1040	mso-style-type:export-only;
1041	margin-top:0in;
1042	margin-right:0in;
1043	margin-bottom:0in;
1044	margin-left:.5in;
1045	margin-bottom:.0001pt;
1046	mso-add-space:auto;
1047	mso-pagination:widow-orphan;
1048	font-size:12.0pt;
1049	font-family:"Times New Roman",serif;
1050	mso-fareast-font-family:"Times New Roman";
1051	mso-fareast-theme-font:minor-fareast;}
1052	p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1053	{mso-style-noshow:yes;
1054	mso-style-priority:34;
1055	mso-style-unhide:no;
1056	mso-style-qformat:yes;
1057	mso-style-type:export-only;
1058	margin-top:0in;
1059	margin-right:0in;
1060	margin-bottom:0in;
1061	margin-left:.5in;
1062	margin-bottom:.0001pt;
1063	mso-add-space:auto;
1064	mso-pagination:widow-orphan;
1065	font-size:12.0pt;
1066	font-family:"Times New Roman",serif;
1067	mso-fareast-font-family:"Times New Roman";
1068	mso-fareast-theme-font:minor-fareast;}
1069	span.MsoIntenseReference
1070	{mso-style-priority:32;
1071	mso-style-unhide:no;
1072	mso-style-qformat:yes;
1073	font-variant:small-caps;
1074	color:#ED7D31;
1075	mso-themecolor:accent2;
1076	letter-spacing:.25pt;
1077	font-weight:bold;
1078	text-decoration:underline;
1079	text-underline:single;}
1080	span.Heading1Char
1081	{mso-style-name:"Heading 1 Char";
1082	mso-style-priority:9;
1083	mso-style-unhide:no;
1084	mso-style-locked:yes;
1085	mso-style-link:"Heading 1";
1086	mso-ansi-font-size:24.0pt;
1087	mso-bidi-font-size:24.0pt;
1088	font-family:"Times New Roman",serif;
1089	mso-ascii-font-family:"Times New Roman";
1090	mso-fareast-font-family:"Times New Roman";
1091	mso-fareast-theme-font:minor-fareast;
1092	mso-hansi-font-family:"Times New Roman";
1093	mso-bidi-font-family:"Times New Roman";
1094	mso-font-kerning:18.0pt;
1095	font-weight:bold;}
1096	span.Heading2Char
1097	{mso-style-name:"Heading 2 Char";
1098	mso-style-noshow:yes;
1099	mso-style-priority:9;
1100	mso-style-unhide:no;
1101	mso-style-locked:yes;
1102	mso-style-link:"Heading 2";
1103	mso-ansi-font-size:18.0pt;
1104	mso-bidi-font-size:18.0pt;
1105	font-family:"Times New Roman",serif;
1106	mso-ascii-font-family:"Times New Roman";
1107	mso-fareast-font-family:"Times New Roman";
1108	mso-fareast-theme-font:minor-fareast;
1109	mso-hansi-font-family:"Times New Roman";
1110	mso-bidi-font-family:"Times New Roman";
1111	font-weight:bold;}
1112	span.Heading3Char
1113	{mso-style-name:"Heading 3 Char";
1114	mso-style-noshow:yes;
1115	mso-style-priority:9;
1116	mso-style-unhide:no;
1117	mso-style-locked:yes;
1118	mso-style-link:"Heading 3";
1119	mso-ansi-font-size:13.5pt;
1120	mso-bidi-font-size:13.5pt;
1121	font-family:"Times New Roman",serif;
1122	mso-ascii-font-family:"Times New Roman";
1123	mso-fareast-font-family:"Times New Roman";
1124	mso-fareast-theme-font:minor-fareast;
1125	mso-hansi-font-family:"Times New Roman";
1126	mso-bidi-font-family:"Times New Roman";
1127	font-weight:bold;}
1128	span.Heading4Char
1129	{mso-style-name:"Heading 4 Char";
1130	mso-style-noshow:yes;
1131	mso-style-priority:9;
1132	mso-style-unhide:no;
1133	mso-style-locked:yes;
1134	mso-style-link:"Heading 4";
1135	mso-ansi-font-size:13.0pt;
1136	mso-bidi-font-size:13.0pt;
1137	font-family:"Calibri Light",sans-serif;
1138	mso-ascii-font-family:"Calibri Light";
1139	mso-ascii-theme-font:major-latin;
1140	mso-fareast-font-family:"Times New Roman";
1141	mso-fareast-theme-font:major-fareast;
1142	mso-hansi-font-family:"Calibri Light";
1143	mso-hansi-theme-font:major-latin;
1144	mso-bidi-font-family:"Times New Roman";
1145	mso-bidi-theme-font:major-bidi;
1146	color:#5B9BD5;
1147	mso-themecolor:accent1;
1148	font-weight:bold;
1149	font-style:italic;}
1150	span.Heading5Char
1151	{mso-style-name:"Heading 5 Char";
1152	mso-style-noshow:yes;
1153	mso-style-priority:9;
1154	mso-style-unhide:no;
1155	mso-style-locked:yes;
1156	mso-style-link:"Heading 5";
1157	mso-ansi-font-size:12.0pt;
1158	mso-bidi-font-size:12.0pt;
1159	font-family:"Times New Roman",serif;
1160	mso-ascii-font-family:"Times New Roman";
1161	mso-fareast-font-family:"Times New Roman";
1162	mso-fareast-theme-font:minor-fareast;
1163	mso-hansi-font-family:"Times New Roman";
1164	mso-bidi-font-family:"Times New Roman";
1165	color:#4F4FFF;
1166	font-weight:bold;}
1167	span.HTMLPreformattedChar
1168	{mso-style-name:"HTML Preformatted Char";
1169	mso-style-noshow:yes;
1170	mso-style-priority:99;
1171	mso-style-unhide:no;
1172	mso-style-locked:yes;
1173	mso-style-link:"HTML Preformatted";
1174	font-family:"Courier New";
1175	mso-ascii-font-family:"Courier New";
1176	mso-fareast-font-family:"Times New Roman";
1177	mso-hansi-font-family:"Courier New";
1178	mso-bidi-font-family:"Courier New";}
1179	p.msonormal0, li.msonormal0, div.msonormal0
1180	{mso-style-name:msonormal;
1181	mso-style-noshow:yes;
1182	mso-style-priority:99;
1183	mso-style-unhide:no;
1184	mso-margin-top-alt:auto;
1185	margin-right:0in;
1186	mso-margin-bottom-alt:auto;
1187	margin-left:0in;
1188	mso-pagination:widow-orphan;
1189	font-size:12.0pt;
1190	font-family:"Times New Roman",serif;
1191	mso-fareast-font-family:"Times New Roman";
1192	mso-fareast-theme-font:minor-fareast;}
1193	span.TitleChar
1194	{mso-style-name:"Title Char";
1195	mso-style-priority:10;
1196	mso-style-unhide:no;
1197	mso-style-locked:yes;
1198	mso-style-link:Title;
1199	mso-ansi-font-size:26.0pt;
1200	mso-bidi-font-size:26.0pt;
1201	font-family:"Calibri Light",sans-serif;
1202	mso-ascii-font-family:"Calibri Light";
1203	mso-ascii-theme-font:major-latin;
1204	mso-fareast-font-family:"Times New Roman";
1205	mso-fareast-theme-font:major-fareast;
1206	mso-hansi-font-family:"Calibri Light";
1207	mso-hansi-theme-font:major-latin;
1208	mso-bidi-font-family:"Times New Roman";
1209	mso-bidi-theme-font:major-bidi;
1210	color:#323E4F;
1211	mso-themecolor:text2;
1212	mso-themeshade:191;
1213	letter-spacing:.25pt;
1214	mso-font-kerning:14.0pt;}
1215	span.DocumentMapChar
1216	{mso-style-name:"Document Map Char";
1217	mso-style-noshow:yes;
1218	mso-style-priority:99;
1219	mso-style-unhide:no;
1220	mso-style-locked:yes;
1221	mso-style-link:"Document Map";
1222	mso-ansi-font-size:8.0pt;
1223	mso-bidi-font-size:8.0pt;
1224	font-family:"Tahoma",sans-serif;
1225	mso-ascii-font-family:Tahoma;
1226	mso-fareast-font-family:"Times New Roman";
1227	mso-fareast-theme-font:minor-fareast;
1228	mso-hansi-font-family:Tahoma;
1229	mso-bidi-font-family:Tahoma;}
1230	span.BalloonTextChar
1231	{mso-style-name:"Balloon Text Char";
1232	mso-style-noshow:yes;
1233	mso-style-priority:99;
1234	mso-style-unhide:no;
1235	mso-style-locked:yes;
1236	mso-style-link:"Balloon Text";
1237	mso-ansi-font-size:8.0pt;
1238	mso-bidi-font-size:8.0pt;
1239	font-family:"Tahoma",sans-serif;
1240	mso-ascii-font-family:Tahoma;
1241	mso-fareast-font-family:"Times New Roman";
1242	mso-fareast-theme-font:minor-fareast;
1243	mso-hansi-font-family:Tahoma;
1244	mso-bidi-font-family:Tahoma;}
1245	span.SpellE
1246	{mso-style-name:"";
1247	mso-spl-e:yes;}
1248	span.GramE
1249	{mso-style-name:"";
1250	mso-gram-e:yes;}
1251	.MsoChpDefault
1252	{mso-style-type:export-only;
1253	mso-default-props:yes;
1254	font-size:10.0pt;
1255	mso-ansi-font-size:10.0pt;
1256	mso-bidi-font-size:10.0pt;
1257	font-family:"Calibri",sans-serif;
1258	mso-ascii-font-family:Calibri;
1259	mso-ascii-theme-font:minor-latin;
1260	mso-fareast-font-family:Calibri;
1261	mso-fareast-theme-font:minor-latin;
1262	mso-hansi-font-family:Calibri;
1263	mso-hansi-theme-font:minor-latin;
1264	mso-bidi-font-family:"Times New Roman";
1265	mso-bidi-theme-font:minor-bidi;}
1266	@page WordSection1
1267	{size:8.5in 11.0in;
1268	margin:1.0in 1.0in 1.0in 1.0in;
1269	mso-header-margin:.5in;
1270	mso-footer-margin:.5in;
1271	mso-paper-source:0;}
1272	div.WordSection1
1273	{page:WordSection1;}
1274	/* List Definitions */
1275	@list l0
1276	{mso-list-id:15860155;
1277	mso-list-type:hybrid;
1278	mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1279	@list l0:level1
1280	{mso-level-tab-stop:none;
1281	mso-level-number-position:left;
1282	margin-left:.75in;
1283	text-indent:-.25in;}
1284	@list l0:level2
1285	{mso-level-number-format:alpha-lower;
1286	mso-level-tab-stop:none;
1287	mso-level-number-position:left;
1288	margin-left:1.25in;
1289	text-indent:-.25in;}
1290	@list l0:level3
1291	{mso-level-number-format:roman-lower;
1292	mso-level-tab-stop:none;
1293	mso-level-number-position:right;
1294	margin-left:1.75in;
1295	text-indent:-9.0pt;}
1296	@list l0:level4
1297	{mso-level-tab-stop:none;
1298	mso-level-number-position:left;
1299	margin-left:2.25in;
1300	text-indent:-.25in;}
1301	@list l0:level5
1302	{mso-level-number-format:alpha-lower;
1303	mso-level-tab-stop:none;
1304	mso-level-number-position:left;
1305	margin-left:2.75in;
1306	text-indent:-.25in;}
1307	@list l0:level6
1308	{mso-level-number-format:roman-lower;
1309	mso-level-tab-stop:none;
1310	mso-level-number-position:right;
1311	margin-left:3.25in;
1312	text-indent:-9.0pt;}
1313	@list l0:level7
1314	{mso-level-tab-stop:none;
1315	mso-level-number-position:left;
1316	margin-left:3.75in;
1317	text-indent:-.25in;}
1318	@list l0:level8
1319	{mso-level-number-format:alpha-lower;
1320	mso-level-tab-stop:none;
1321	mso-level-number-position:left;
1322	margin-left:4.25in;
1323	text-indent:-.25in;}
1324	@list l0:level9
1325	{mso-level-number-format:roman-lower;
1326	mso-level-tab-stop:none;
1327	mso-level-number-position:right;
1328	margin-left:4.75in;
1329	text-indent:-9.0pt;}
1330	@list l1
1331	{mso-list-id:608973138;
1332	mso-list-type:hybrid;
1333	mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1334	@list l1:level1
1335	{mso-level-tab-stop:none;
1336	mso-level-number-position:left;
1337	margin-left:.25in;
1338	text-indent:-.25in;}
1339	@list l1:level2
1340	{mso-level-number-format:alpha-lower;
1341	mso-level-tab-stop:none;
1342	mso-level-number-position:left;
1343	margin-left:.75in;
1344	text-indent:-.25in;}
1345	@list l1:level3
1346	{mso-level-number-format:roman-lower;
1347	mso-level-tab-stop:none;
1348	mso-level-number-position:right;
1349	margin-left:1.25in;
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1677	</head>
1678
1679	<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1680
1681	<div class=WordSection1>
1682
1683	<h1>Simple Magnetic Structures in GSAS-II </h1>
1684
1685	<h2>Introduction</h2>
1686
1687	<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1688	structure factor consists of two non-interacting components.</p>
1689
1690	<p class=MsoNormal><o:p> </o:p></p>
1691
1692	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1696	<v:formulas>
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1698	<v:f eqn="sum @0 1 0"/>
1699	<v:f eqn="sum 0 0 @1"/>
1700	<v:f eqn="prod @2 1 2"/>
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1717
1718	<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
1719	polarized, the sample has no texture and there is only elastic scattering. The
1720	first term is the ordinary nuclear structure factor found for all crystalline
1721	materials and the second is the magnetic scattering. Note that the result is a
1722	sum of squares implying that the nuclear and magnetic scattering intensities
1723	are summed to give the total that is measured in a magnetic powder diffraction
1724	experiment. This allows us to model the structure as two separate crystalline
1725	phases; one consists of the chemical arrangement of all the atoms in the
1726	crystal structure described with a conventional unit cell and space group, and
1727	the other contains only the magnetic atoms in a perhaps different unit cell
1728	with a magnetic space group to describe the atom and magnetic moment
1729	arrangement. Needless to say both phases must describe the same atomic
1730	arrangement for the magnetic ions; these will be linked as needed by
1731	constraints in order to maintain this arrangement.</p>
1732
1733	<p class=MsoNormal>The magnetic scattering component has two factors</p>
1734
1735	<p class=MsoNormal><o:p> </o:p></p>
1736
1737	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1743
1744	<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1745	is a scalar containing the magnetic form factor (<span class=SpellE><i
1746	style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1747	moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1748	a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1749	normal neutron scattering lengths. Thus, magnetic scattering intensities are
1750	similar to those from the chemical structure. The first term (<span
1751	class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1752	depends on the projection of the magnetic moment onto the scattering vector for
1753	the reflection. If the scattering vector (unit vector <span class=SpellE><b
1754	style='mso-bidi-font-weight:normal'>ε<sub>h</sub></b></span>) is parallel
1755	to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1756	then the magnetic scattering intensity is zero and is large if the vectors are
1757	perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1758	the structure by examining the observed magnetic intensities of low index
1759	reflections.</p>
1760
1761	<p class=MsoNormal><o:p> </o:p></p>
1762
1763	<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1764	magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1765	is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1766	strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1767	cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1768	ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1769	were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1770	providing the data).</p>
1771
1772	<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1773
1774	<p class=MsoNormal><o:p> </o:p></p>
1775
1776	<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1777
1778	<h3>Step 1: Read in the data file</h3>
1779
1780	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1781	text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1782	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1783	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
1784	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1785	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1786	minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1787	to read the data file into the current GSAS-II project. This read option is set
1788	to read any of the powder data formats defined for GSAS (angles in <span
1789	class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1790	the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1791	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1792	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1793	format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1794	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1795	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1796	format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1797	style='mso-spacerun:yes'> </span>In those cases, you would change the file
1798	directory to <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. to see
1805	them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1806	minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1807	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1809	minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1810	Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1811	downloaded the exercise files (recommended), then the </span><span
1812	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1813	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1814	Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1815	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1816	mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1817	minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1818	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1819	entry will bring you to the location where the files have been downloaded. (It
1820	is also possible to download them manually from <a
1821	href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1822	In this case you will need to navigate to the download location manually.)<br>
1823	For this tutorial you should see the data file in the file browser, but if
1824	extensions on data files are not the expected ones, you may need to change the
1825	file type to <b style='mso-bidi-font-weight:normal'>All files (.)</b> to find
1826	the desired file.</span></p>
1827
1828	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1829	auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1830	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1831	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
1832	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1833	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1834	minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1835	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1836	minor-latin'> data</span> file in the first dialog and press <b
1837	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1838	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1839	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1840	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1841	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1842	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1843	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1844	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1845	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1846	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1847	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1848	minor-latin'>Yes</span></b></span> button to proceed.</p>
1849
1850	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1851	text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1852	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1853	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Since
1854	this data file does not define an instrument parameter file, a file dialog will
1855	appear for you to select the correct instrument parameter file. Select <b
1856	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1857	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1858	minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1859	the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1860	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1861	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1862	class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1863	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1864	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1865	minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1866
1867	<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1868	o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1869	visibility:visible;mso-wrap-style:square'>
1870	<v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1871	</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1872	src="SimpleMagnetic_files/image078.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1873
1874	<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1875	powder pattern</p>
1876
1877	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1878	id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1879	height:401.25pt;visibility:visible;mso-wrap-style:square'>
1880	<v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1881	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1882	src="SimpleMagnetic_files/image080.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1883
1884	<h3>Step 2: Select Limits </h3>
1885
1886	<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1887	data than we need, so it is helpful to cut down the range and one probably
1888	doesnt want to use the two very broad peaks at the upper end of the pattern as
1889	they dont contain much information for the magnetic structure. One also should
1890	be careful in selecting he lower limit especially for magnetic structure
1891	studies as a small peak may be hidden at low angles that can decisively
1892	determine a magnetic structure (there is none here but this issue will be
1893	apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1894	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1895	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1896	item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1897	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1898	data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1899	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1900	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1901	set of entry boxes to set <span class=SpellE><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'>Tmin</span></b></span>
1904	and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1905	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1906	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1907	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1908	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1909	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1910	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1911	minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1912	to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1913	and the red upper limit is just below that last two broad peaks. You may also
1914	drag the limit lines to the desired location or place them by a left mouse
1915	click on a data point for the lower limit or a right click on a data point for
1916	the upper limit. The plot should look like</p>
1917
1918	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1919	id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1920	height:401.25pt;visibility:visible;mso-wrap-style:square'>
1921	<v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1922	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1923	src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1924
1925	<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1926
1927	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1928	text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1929	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1930	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
1931	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1933	minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1934	information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1935	option is set to read Crystallographic Information Files (CIF). Other submenu
1936	items will read phase information in other formats.<span
1937	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
1938	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1939	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1940	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1941	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1942	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1943	menu entry to open this page and downloaded the exercise files (recommended),
1944	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1945	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1946	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1947	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1948	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1949	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1950	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1951	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1952	location where the files have been downloaded. (It is also possible to download
1953	them manually from <a
1954	href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1955	In this case you will need to navigate to the download location manually.)</span></p>
1956
1957	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1958	auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1959	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1960	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
1961	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1962	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1963	minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1964	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1965	minor-latin'> data</span> file in the first dialog and press <b
1966	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1967	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1968	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1969	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1970	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1971	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1972	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1973	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1974	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1975	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1976	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1977	minor-latin'>Yes</span></b></span> button to proceed. You will get the
1978	opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1979	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1980	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1981	to continue.</p>
1982
1983	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1984	auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1985	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1986	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Next
1987	is the histogram selection window; this connects the phase to the data so it
1988	can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1989
1990	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1991	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1992	o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
1993	visibility:visible;mso-wrap-style:square'>
1994	<v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
1995	</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
1996	src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1997
1998	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
1999	the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2000	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2001	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2002	and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2003	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2004	minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2005	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2006	o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2007	visibility:visible;mso-wrap-style:square'>
2008	<v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2009	</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2010	src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2011
2012	<h3>Step 4. Check powder pattern indexing</h3>
2013
2014	<p class=MsoNormal>Here the objective is to determine how the reflection
2015	positions generated from the chemical (nuclear) crystal structure lattice
2016	match up with the peaks observed for this antiferromagnet. </p>
2017
2018	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2019	text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2020	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2021	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
2022	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2023	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2024	minor-latin'>Unit Cells List</span></b> from the tree entries under the
2025	histogram (begins with PWDR); the Indexing controls will be shown<br>
2026	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2027	o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2028	visibility:visible;mso-wrap-style:square'>
2029	<v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2030	</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2031	src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2032
2033	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2034	auto'>This can be use lattice parameters & space groups to generate
2035	expected reflection positions to check against the peaks in the powder pattern.
2036	</p>
2037
2038	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2039	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2040	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2041	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>One
2042	could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2043	& enter lattice parameters by hand, but the easy way is to use the chemical
2044	lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2045	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2046	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2047	Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2048	appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2049	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2051	This was taken from the Phases present in this project; there could be more
2052	than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2053	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2054	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2055	menu item allows you to get lattice information from any one of the other phase
2056	containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2057	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2058	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2059	and the Indexing controls will be change<br>
2060	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2061	o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2062	visibility:visible;mso-wrap-style:square'>
2063	<v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2064	</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2065	src="SimpleMagnetic_files/image084.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2066	showing the lattice constants for LaMnO3 you had obtained from the <span
2067	class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2068	class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2069	the space group for LaMnO3 (P n m a).</p>
2070
2071	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2072	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2073	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2074	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Press
2075	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2076	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2077	minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2078	after a short pause (while reflections are generated), the plot will show the
2079	calculated reflection line positions.<br>
2080	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2081	o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2082	visibility:visible;mso-wrap-style:square'>
2083	<v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2084	</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2085	src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2086
2087	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2088	auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2089	lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2090	that may be space group extinct and/or magnetically extinct. BN: a reflection
2091	that is space group extinct could still be allowed for magnetic scattering.</p>
2092
2093	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2094	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2095	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2096	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Zoom
2097	in on the lowest part of the pattern to see details of the indexing<br>
2098	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2099	o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2100	visibility:visible;mso-wrap-style:square'>
2101	<v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2102	</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2103	src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2104
2105	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2106	auto'>Note that every observed peak is indexed (unfortunately the peak at
2107	~15.69°2Θ is probably a contaminant it doesnt exactly match the two
2108	calculated lines that straddle it).</p>
2109
2110	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2111	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2112	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2113	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Change
2114	the space group to <b style='mso-bidi-font-weight:normal'><span
2115	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2116	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2117	(near the bottom of the pull down); the indexing will immediately change<br>
2118	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2119	o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2120	visibility:visible;mso-wrap-style:square'>
2121	<v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2122	</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2123	src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2124	Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2125	indexed; this is likely to be a magnetic only peak as expected from an
2126	antiferromagnet; there is another at ~34.4°2Θ. Reset the space group to <b
2127	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2128	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2129	minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2130	and put the cursor on these two in turn; a popup box will tell you they are the
2131	(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2132	the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2133	magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2134	but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2135	dont know yet if they are magnetically allowed, but are zero because of the
2136	magnetic moment direction.</p>
2137
2138	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2139	auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2140	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2141	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Reset
2142	the space group to <b style='mso-bidi-font-weight:normal'><span
2143	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2144	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2145	the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2146	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2147	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2148	the tab will be changed showing some more options</p>
2149
2150	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2151	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2152	o:spid="_x0000_i1087" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2153	visibility:visible;mso-wrap-style:square'>
2154	<v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2155	</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2156	src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2157
2158	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2159	auto'><span class=GramE>and</span> the powder indexing lines will also change
2160	showing every line to be indexed for the magnetic space group P n m a.
2161	However there are other spin selections (8 in all!) that might be possible. We
2162	have to introduce some time reversal operations (or spin flips). These are
2163	given by a choice of <b style='mso-bidi-font-weight:normal'><span
2164	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2165	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
2166	or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2167	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2168	minor-latin'>black</span></b> for mx, my & <span class=SpellE>mz</span>
2169	(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting <b
2170	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2171	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2172	minor-latin'>black</span></b> or <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	for each; each time the plot will show the allowed reflections. Unfortunately
2176	this is not very definitive for selecting the magnetic space group; 4 choices
2177	will index the 1<sup>st</sup> line & 4 will not. The allowed ones are <span
2178	class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb & <span
2179	class=SpellE>rbr</span> (b=black & r=red). In order to reject the <span
2180	class=SpellE>rrr</span> & <span class=SpellE>bbb</span> choices, you have
2181	to assume that the peak at ~15.69°2Θ is a contaminant and that the two
2182	reflections next to it 100 & 001 are indeed absent; this leaves two
2183	choices, <span class=SpellE>Pnma</span> and <span class=SpellE>Pnma</span>.
2184	If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2185	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2186	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2187	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2188	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2189	minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2190	appear showing the magnetic symmetry operators with spin inversion ones in red.
2191	For <span class=SpellE>Pnma</span> (e.g. <span class=SpellE>rbr</span>) the
2192	operators are</p>
2193
2194	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2195	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2196	o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2197	visibility:visible;mso-wrap-style:square'>
2198	<v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2199	</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2200	src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2201
2202	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2203	auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnma</span>
2204	(e.g. brb) are</p>
2205
2206	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2207	auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2208	o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2209	visibility:visible;mso-wrap-style:square'>
2210	<v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2211	</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2212	src="SimpleMagnetic_files/image090.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2213
2214	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2215	is worthwhile noticing that the inversion operator (-1) is red in the latter
2216	but not in the former since an atom at an inversion center cannot have a
2217	magnetic moment if there is also spin inversion. More about this later. Press <b
2218	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2219	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2220	minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2221	choice we have to examine what happens to the atoms for each choice. In some
2222	cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2223	a magnetic moment so it must be rejected. We will try this in the next step. </p>
2224
2225	<h3>Step 5. Make the magnetic phase</h3>
2226
2227	<p class=MsoNormal>In the previous step we did not have to resort to any doubling
2228	of a cell axis to explain the suite of magnetic reflections, so the propagation
2229	vector is zero (in case anyone asks!). To make the magnetic cell from the
2230	chemical cell we will use the transform tool that is in GSAS-II in the General
2231	tab for the chemical structure. That tab is</p>
2232
2233	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2234	id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2235	height:230.25pt;visibility:visible;mso-wrap-style:square'>
2236	<v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2237	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2238	src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2239
2240	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2241	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2242	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2243	menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2244	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2245	minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2246	dialog box will appear with stuff needed to effect a cell transformation.</p>
2247
2248	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2249	id="Picture_x0020_76" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2250	height:327pt;visibility:visible;mso-wrap-style:square'>
2251	<v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2252	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
2253	src="SimpleMagnetic_files/image029.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2254
2255	<p class=MsoNormal>The order of operations for the transformation is given at
2256	the top of the window; the U vector permits applying an origin shift to the atom
2257	coordinates before the transformation and the V vector is for an origin shift
2258	after the transformation. The lattice parameters are transformed by changing
2259	the metric tensor via</p>
2260
2261	<p class=MsoNormal><o:p> </o:p></p>
2262
2263	<p class=MsoNormal><span class=GramE>g</span> = <span class=SpellE>gM</span></p>
2264
2265	<p class=MsoNormal><o:p> </o:p></p>
2266
2267	<p class=MsoNormal>The atoms positions are transformed via</p>
2268
2269	<p class=MsoNormal><o:p> </o:p></p>
2270
2271	<p class=MsoNormal>X = M*(X-U<span class=GramE>)+</span>V</p>
2272
2273	<p class=MsoNormal><o:p> </o:p></p>
2274
2275	<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2276	transformation matrix. The anisotropic thermal parameters are transformed via</p>
2277
2278	<p class=MsoNormal><o:p> </o:p></p>
2279
2280	<p class=MsoNormal>U = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2281	class=GramE>(</span>M)</p>
2282
2283	<p class=MsoNormal><o:p> </o:p></p>
2284
2285	<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2286	transformations for e.g. swapping axes. In this case we are not transforming the
2287	unit cell so the matrix is just the unit matrix (ones on diagonal) and we are
2288	not shifting the origin so U & V are zeros. We do want the new phase to be
2289	magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2290	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2291	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2292	phase magnetic</span></b> button; the dialog will be redrawn</p>
2293
2294	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2295	id="Picture_x0020_77" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2296	height:324.75pt;visibility:visible;mso-wrap-style:square'>
2297	<v:imagedata src="SimpleMagnetic_files/image031.png" o:title=""/>
2298	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
2299	src="SimpleMagnetic_files/image031.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2300
2301	<p class=MsoNormal>This allows one to select possible magnetic lattice
2302	centering operations as given by the BNS nomenclature. This can be needed if
2303	one had discovered a requirement of doubling a cell axis in the previous step
2304	(e.g. a nonzero propagation vector). This is not required in this case and we
2305	are using the space group (<span class=SpellE>Pnma</span>) for the magnetic
2306	cell. Leave the box at the bottom about constraints checked as we want them to
2307	tie the two phases together.<span style='mso-spacerun:yes'> </span>Press <b
2308	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2309	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2310	minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2311
2312	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2313	id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2314	visibility:visible;mso-wrap-style:square'>
2315	<v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2316	</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2317	src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2318
2319	<p class=MsoNormal>This allows one to reject certain atoms that are known to
2320	not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2321	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2322	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2323	to continue. A new phase will be created and the General tab for it will be
2324	shown.</p>
2325
2326	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2327	id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2328	visibility:visible;mso-wrap-style:square'>
2329	<v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2330	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2331	src="SimpleMagnetic_files/image092.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2332
2333	<p class=MsoNormal>The phase is named with mag appended to the end, the phase
2334	type is magnetic and there are magnetic spin operator selections part way down
2335	the page. You also can see the <span class=SpellE>Lande</span> g factor can be
2336	changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2337	To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2338	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2339	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2340	from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2341
2342	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2343	id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2344	visibility:visible;mso-wrap-style:square'>
2345	<v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2346	</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2347	src="SimpleMagnetic_files/image093.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2348
2349	<p class=MsoNormal>This shows all the possible required constraints between the
2350	chemical structure and the magnetic one. The first eight are for the <span
2351	class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2352	probably necessary for this analysis but the others will do no harm. The last
2353	three tie the lattices together. Select the <span class=SpellE><b
2354	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2355	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2356	minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2357	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2358	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2359	tab</p>
2360
2361	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2362	id="Picture_x0020_32" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;
2363	height:139.5pt;visibility:visible;mso-wrap-style:square'>
2364	<v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2365	</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2366	src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2367
2368	<p class=MsoNormal>This gives the constraints between the two phases for scale factors
2369	(e.g. phase fractions) and the size & mustrain sample broadening terms. NB:
2370	this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2371	was modeled that way. If you want to use one of the more complex sample
2372	broadening models, you will have to revisit this tab and put in the appropriate
2373	entries to tie those parameters together.</p>
2374
2375	<h3>Step 6. Select spin configuration</h3>
2376
2377	<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2378	consistent with the observed peaks; <span class=SpellE>Pnma</span> and <span
2379	class=SpellE>Pnma</span> (there was also the possibility of <span
2380	class=SpellE>Pnma</span> or <span class=SpellE>Pnma</span> if one chose not
2381	to ignore that contaminating peak at ~15.69°2Θ). First lets try <span
2382	class=SpellE>Pnma</span>; select <b style='mso-bidi-font-weight:normal'><span
2383	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2384	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
2385	for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2386	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2387	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2388	the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2389	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2390	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2391	tab; it will show</p>
2392
2393	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2394	id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2395	height:111.75pt;visibility:visible;mso-wrap-style:square'>
2396	<v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2397	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2398	src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2399
2400	<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2401	class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span>) are grey
2402	indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2403	atom site in the space group <span class=SpellE>Pnma</span>. The site symmetry
2404	is marked as -1 indicating an inversion center with spin inversion; this
2405	precludes a magnetic moment. So we need to try the other choice, <span
2406	class=SpellE>Pnma</span>. Return to the <b style='mso-bidi-font-weight:normal'><span
2407	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2408	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2409	tab and change the <b style='mso-bidi-font-weight:normal'><span
2410	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2411	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2412	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2413	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2414	minor-latin'>my</span></b> & <span class=SpellE><b style='mso-bidi-font-weight:
2415	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2416	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2417	spin operators to <b style='mso-bidi-font-weight:normal'><span
2418	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2419	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>,
2420	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2421	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2422	minor-latin'>black</span></b> & <b style='mso-bidi-font-weight:normal'><span
2423	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2424	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>,
2425	respectively. The tab will refresh at each change. When done it should look
2426	like</p>
2427
2428	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2429	id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2430	height:231pt;visibility:visible;mso-wrap-style:square'>
2431	<v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2432	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2433	src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2434
2435	<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pnma</span>.
2436	The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2437	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2438	minor-latin'>Atoms</span></b> tab now shows</p>
2439
2440	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2441	id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2442	height:121.5pt;visibility:visible;mso-wrap-style:square'>
2443	<v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2444	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2445	src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2446
2447	<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2448	moment components, because the site symmetry is -1 which allows a magnetic
2449	moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2450	moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2451	and <span class=SpellE>Pnma</span>. The latter can be rejected immediately
2452	because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2453	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2454	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2455	spins?</span></b> button to show the operators), leaving only <span
2456	class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pnma</span>.
2457	Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2458	the choice to <span class=SpellE>Pnma</span> (red, black & red);
2459	well test <span class=SpellE>Pnma</span> later. This might be a good place to
2460	save the project; I called it <b style='mso-bidi-font-weight:normal'><span
2461	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2462	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>.</p>
2463
2464	<h3>Step 7. Solving the magnetic structure</h3>
2465
2466	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2467	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2468	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2469	style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
2470	</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2471
2472	<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2473	consider, <span class=SpellE>Pnma</span> and possibly <span class=SpellE>Pnma</span>,
2474	but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2475	My & <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2476	(the 010) is magnetic and strong, it is likely that the value of <span
2477	class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2478	making a hold on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2479	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2480	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2481	item from the GSAS-II tree; it will show the constraints generated when the
2482	magnetic phase was made</p>
2483
2484	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2485	id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2486	height:230.25pt;visibility:visible;mso-wrap-style:square'>
2487	<v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2488	</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2489	src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2490
2491	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2492	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2493	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2494	class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2495	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2496	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2497	minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2498
2499	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2500	id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2501	height:168.75pt;visibility:visible;mso-wrap-style:square'>
2502	<v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2503	</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2504	src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2505
2506	<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2507	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2508	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2509	class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2510	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2511	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2512	The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2513	for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2514
2515	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2516	id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2517	height:227.25pt;visibility:visible;mso-wrap-style:square'>
2518	<v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2519	</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2520	src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2521
2522	<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2523	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2524	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2525	<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2526	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2527	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2528	tab; you should see</p>
2529
2530	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2531	id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2532	height:75.75pt;visibility:visible;mso-wrap-style:square'>
2533	<v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2534	</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2535	src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2536
2537	<p class=MsoNormal>The least squares will not begin a refinement of <span
2538	class=SpellE>Mx</span> & <span class=SpellE>Mz</span> starting from zero
2539	since either +/- values are equally possible; the result will be a singularity.
2540	So these values must be offset so set them to <b style='mso-bidi-font-weight:
2541	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2542	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2543	each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2544	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2545	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2546	Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2547	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2548	minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2549	to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2550
2551	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2552	id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2553	height:425.25pt;visibility:visible;mso-wrap-style:square'>
2554	<v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2555	</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2556	src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2557
2558	<p class=MsoNormal>There does not appear to be any calculated magnetic
2559	intensity, but a zoom onto the low angle (10-30°2Θ) part of the pattern
2560	shows that some intensity was obtained, but clearly not enough.</p>
2561
2562	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2563	id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2564	height:425.25pt;visibility:visible;mso-wrap-style:square'>
2565	<v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2566	</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2567	src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2568
2569	<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2570	squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2571	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2572	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2573	minor-latin'>M</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
2574	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2575	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2576	The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2577	the low angle portion will show a much better fit.</p>
2578
2579	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2580	id="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;height:426pt;
2581	visibility:visible;mso-wrap-style:square'>
2582	<v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2583	</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2584	src="SimpleMagnetic_files/image108.png" v:shapes="_x0000_i1068"><![endif]></span></p>
2585
2586	<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2587	refinement still needs to be done, well do that in the next step after we test
2588	the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2589	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2590	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2591	minor-latin'>LaMnO3 try1</span></b>).</p>
2592
2593	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2594	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2595	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2596	style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
2597	</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2598
2599	<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2600	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2601	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2602	file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2603	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2604	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2605	<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2606	General tab will be shown</p>
2607
2608	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2609	id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2610	height:263.25pt;visibility:visible;mso-wrap-style:square'>
2611	<v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2612	</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2613	src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2614
2615	<p class=MsoNormal>Now set the spin operators to all <b style='mso-bidi-font-weight:
2616	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2617	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>
2618	for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2619	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2620	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2621	tab</p>
2622
2623	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2624	id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2625	height:93pt;visibility:visible;mso-wrap-style:square'>
2626	<v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2627	</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2628	src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2629
2630	<p class=MsoNormal>Again, one can make the same argument that since the 010
2631	reflection is large then <span class=GramE>My</span> should be zero. Set <span
2632	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2633	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2634	minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> & <span
2635	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2636	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2637	minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2638	then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2639	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2640	minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2641	hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2642	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2643	minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2644	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2645	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2646	minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2647	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2648	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2649	from the main menu to do a Rietveld refinement. It converges to <span
2650	class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pnma</span>
2651	model at the same step. The low angle portion of the powder pattern shows</p>
2652
2653	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2654	id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2655	height:426pt;visibility:visible;mso-wrap-style:square'>
2656	<v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2657	</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2658	src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2659
2660	<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2661	but not enough. Again well try to refine the <span class=SpellE>Mx</span>
2662	& <span class=SpellE>Mz</span> components to see what happens. Set the
2663	refine flag for <span class=SpellE>Mn</span> to <b style='mso-bidi-font-weight:
2664	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2665	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
2666	and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2667	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2668	minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2669	residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2670	portion will show a much better fit which is very similar, but slightly poorer
2671	than the result from the <span class=SpellE>Pnma</span> model. To see how,
2672	examine a slightly higher angle region (30-55°2Θ) and compare it with the
2673	same region for the plot for the <span class=SpellE>Pnma</span> model (youll
2674	need2 instances of GSAS-II running to do this)</p>
2675
2676	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2677	id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2678	height:188.25pt;visibility:visible;mso-wrap-style:square'>
2679	<v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2680	</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2681	src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2682
2683	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2684	id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:457.5pt;
2685	height:176.25pt;visibility:visible;mso-wrap-style:square'>
2686	<v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2687	</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2688	src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2689
2690	<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
2691	34.4°2Θ that are well fit by the <span class=SpellE>Pnma</span> model
2692	and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2693	class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pnma</span>
2694	is selected as probably correct. NB: neither model produced any intensity for
2695	the peak at ~15.69°2Θ, so it is most likely to be from a minor
2696	contaminating phase; we can either ignore it or exclude it in the final
2697	refinements.</p>
2698
2699	<h3>Step 8. Complete refinement of the <span class=SpellE>Pnma</span> model
2700	for LaMnO<sub>3</sub></h3>
2701
2702	<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2703	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2704	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2705	try1.gpx</span></b> project file which should have the <span class=SpellE>Pnma</span>
2706	model for the magnetic structure, and look at the powder pattern to decide how
2707	to proceed to complete the refinement.</p>
2708
2709	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2710	id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2711	height:396pt;visibility:visible;mso-wrap-style:square'>
2712	<v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2713	</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2714	src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2715
2716	<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2717	parameters and sample position need to be refined. It is important to remember
2718	that if a parameter in one phase is varied then the corresponding one in the
2719	other phase must also be varied, otherwise GSAS-II will report the error and
2720	refuse to attempt the refinement. To set refinement of the lattice parameters,
2721	bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2722	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2723	minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2724	phase & check the <b style='mso-bidi-font-weight:normal'><span
2725	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2726	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2727	cell</span></b> box for the lattice parameters. Then select <b
2728	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2729	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2730	minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2731
2732	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2733	id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2734	height:237.75pt;visibility:visible;mso-wrap-style:square'>
2735	<v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2736	</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2737	src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2738
2739	<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2740	style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2741	Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2742	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2743	minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2744	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2745	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2746	minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2747	the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2748	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2749	minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2750	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2751	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2752	minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2753	Also, it would appear that the instrument parameters do not adequately describe
2754	the anisotropic broadening of the lowest angle reflection so we will need to
2755	include that. Select <b style='mso-bidi-font-weight:normal'><span
2756	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2757	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2758	Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2759	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2760	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2761	Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2762	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2763	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2764	until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesnt
2765	change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2766	~6.6% with a nice clean plot</p>
2767
2768	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2769	id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:465pt;
2770	height:404.25pt;visibility:visible;mso-wrap-style:square'>
2771	<v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2772	</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2773	src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2774
2775	<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2776	parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2777	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2778	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2779	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2780	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2781	minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2782
2783	<p class=MsoNormal>Phase, double click the refine column heading and select <b
2784	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2785	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2786	minor-latin'>X</span></b> & <b style='mso-bidi-font-weight:normal'><span
2787	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2788	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2789	This will add these parameters as allowed by symmetry to the refinement. Now go
2790	to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2791	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2792	minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
2793	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2794	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2795	class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
2796	Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2797	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2798	minor-latin'>U</span></b> & <b style='mso-bidi-font-weight:normal'><span
2799	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2800	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
2801	the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
2802	tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
2803	Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2804	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2805	minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
2806	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'>PWDR</span></b> entry and increase the number of terms to <b
2809	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2810	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2811	minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2812	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2813	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2814	until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2815	a plot that is hardly different from the previous one. If you press the <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'>W</span></b> key with the focus on the plot, GSAS-II will show
2819	the weighted difference curve below the plot</p>
2820
2821	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2822	id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2823	height:395.25pt;visibility:visible;mso-wrap-style:square'>
2824	<v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2825	</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2826	src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2827
2828	<p class=MsoNormal>This curve shows a couple of peaks which are from some
2829	contaminating phase, but otherwise the fluctuations are mostly within 2<span
2830	style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2831	moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2832	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2833	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2834	minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2835	zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2836	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2837	minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2838	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2839	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2840	minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2841	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2842	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2843	minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2844	refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2845	was a valid assumption.</p>
2846
2847	<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2848
2849	<p class=MsoNormal>To draw the magnetic structure select the <b
2850	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2851	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2852	minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2853	have a single line matching that of the Atoms table with a few extra columns.</p>
2854
2855	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2856	id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2857	height:96.75pt;visibility:visible;mso-wrap-style:square'>
2858	<v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2859	</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2860	src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2861
2862	<p class=MsoNormal><o:p> </o:p></p>
2863
2864	<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2865	atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2866	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2867	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2868	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2869	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2870	minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2871	entries</p>
2872
2873	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2874	id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2875	height:185.25pt;visibility:visible;mso-wrap-style:square'>
2876	<v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2877	</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2878	src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2879
2880	<p class=MsoNormal>The plot will show the unit cell contents of <span
2881	class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2882	in layers along the b-axis with the <span class=GramE>moments</span>
2883	antiparallel from one layer to the next. Some are red indicating that a spin
2884	inversion operation was applied for that atom moment.</p>
2885
2886	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2887	id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2888	height:384.75pt;visibility:visible;mso-wrap-style:square'>
2889	<v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2890	</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2891	src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2892
2893	<p class=MsoNormal>This completes this tutorial; you can save the project if
2894	you wish & close GSAS-II.</p>
2895
2896	<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2897
2898	<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2899	profoundly changed by addition of Ca in place of some of the La; in this case
2900	ferromagnetic ordering apparently was obtained. This tutorial will investigate
2901	that from neutron powder data collected at 50K on the same instrument as the
2902	first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2903	Start GSAS-II if you have not done so already.</p>
2904
2905	<p class=MsoNormal><o:p> </o:p></p>
2906
2907	<h3>Step 1: Read in the data file</h3>
2908
2909	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2910	text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2911	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2912	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
2913	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2914	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2915	minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2916	to read the data file into the current GSAS-II project. This read option is set
2917	to read any of the powder data formats defined for GSAS (angles in <span
2918	class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2919	the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2920	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2921	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2922	format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2923	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2924	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2925	format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2926	style='mso-spacerun:yes'> </span>In those cases, you would change the file
2927	directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2928	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2929	minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2930	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2931	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2932	minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2933	(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2934	Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2935	minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2936	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2937	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2938	minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2939	Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2940	downloaded the exercise files (recommended), then the </span><span
2941	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2942	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2943	Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2944	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2945	mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2946	minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2947	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2948	entry will bring you to the location where the files have been downloaded. (It
2949	is also possible to download them manually from <a
2950	href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
2951	In this case you will need to navigate to the download location manually.)<br>
2952	For this tutorial you should see the data file in the file browser, but if
2953	extensions on data files are not the expected ones, you may need to change the
2954	file type to <b style='mso-bidi-font-weight:normal'>All files (.)</b> to find
2955	the desired file.</span></p>
2956
2957	<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2958	auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2959	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2960	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
2961	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2962	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2963	minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2964	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2965	minor-latin'> data</span> file in the first dialog and press <b
2966	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2967	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2968	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2969	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2970	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2971	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2972	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2973	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2974	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2975	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2976	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2977	minor-latin'>Yes</span></b></span> button to proceed.</p>
2978
2979	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2980	text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2981	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2982	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Since
2983	this data file does not define an instrument parameter file, a file dialog will
2984	appear for you to select the correct instrument parameter file. Select <b
2985	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2986	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2987	minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2988	the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2989	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2990	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2991	class=SpellE>iparm</span> file</span></b> to see it. At this point the <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'>GSAS-II data tree</span></b> window will have several entries </p>
2995
2996	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2997	id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
2998	height:207pt;visibility:visible;mso-wrap-style:square'>
2999	<v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3000	</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3001	src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3002
3003	<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3004	plot window will show the powder pattern</p>
3005
3006	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3007	id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3008	height:407.25pt;visibility:visible;mso-wrap-style:square'>
3009	<v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3010	</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3011	src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3012
3013	<h3>Step 2: Select Limits </h3>
3014
3015	<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3016	data than we need, so it is helpful to cut down the range. Click on the <b
3017	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3018	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3019	minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3020	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3021	mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3022	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3023	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3024	minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3025	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3026	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3027	minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3028	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3029	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3030	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3031	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3032	and <b 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'>157.5</span></b>. Notice on the plot that the limit lines have
3035	moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3036	peak and the red upper limit is just below that last broad hump. You may also
3037	drag the limit lines to the desired location or place them by a left mouse
3038	click on a data point for the lower limit or a right click on a data point for
3039	the upper limit.</p>
3040
3041	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3042	id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3043	height:426pt;visibility:visible;mso-wrap-style:square'>
3044	<v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3045	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3046	src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3047
3048	<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3049	La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3050
3051	<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3052	text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3053	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3054	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Use
3055	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3056	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3057	minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3058	information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3059	option is set to read Crystallographic Information Files (CIF). Other submenu
3060	items will read phase information in other formats.<span
3061	style='mso-spacerun:yes'> </span>Because you used <span style='mso-fareast-font-family:
3062	Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3063	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3064	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3065	mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3066	style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3067	menu entry to open this page and downloaded the exercise files (recommended),
3068	then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3069	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3070	mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3071	minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3072	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3073	minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3074	mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3075	Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3076	location where the files have been downloaded. (It is also possible to download
3077	them manually from <a
3078	href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3079	In this case you will need to navigate to the download location manually.)</span></p>
3080
3081	<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3082	text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3083	style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3084	style='font:7.0pt "Times New Roman"'>      </span></span></span><![endif]>Select
3085	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3086	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3087	minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3088	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3089	minor-latin'> data</span> file in the first dialog and press <b
3090	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3091	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3092	minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3093	class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3094	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3095	minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3096	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3097	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3098	minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3099	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3100	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3101	minor-latin'>Yes</span></b></span> button to proceed. You will get the
3102	opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3103	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3104	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3105	to continue.</p>
3106
3107	<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3108	window; this connects the phase to the data so it can be used in subsequent</p>
3109
3110	<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3111	id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3112	height:168pt;visibility:visible;mso-wrap-style:square'>
3113	<v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3114	</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3115	src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3116
3117	<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3118	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3119	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3120	minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3121	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3122	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3123	The General tab for the phase is shown next<br>
3124	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3125	o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3126	visibility:visible;mso-wrap-style:square'>
3127	<v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3128	</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3129	src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3130
3131	<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3132	the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3133	is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3134	this case just as well as the standard setting so we can proceed without any
3135	concern.</p>
3136
3137	<h3>Step 4. Check powder pattern indexing</h3>
3138
3139	<p class=MsoNormal>Here the objective is to determine how the reflection
3140	positions generated from the chemical (nuclear) crystal structure lattice
3141	match up with the peaks observed for this antiferromagnet. </p>
3142
3143	<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3144	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3145	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3146	List</span></b> from the tree entries under the histogram (begins with PWDR);
3147	the Indexing controls will be shown<br>
3148	<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3149	o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3150	visibility:visible;mso-wrap-style:square'>
3151	<v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3152	</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3153	src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3154
3155	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3156	can be use lattice parameters & space groups to generate expected
3157	reflection positions to check against the peaks in the powder pattern. Do <b
3158	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3159	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3160	minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3161	selection box will appear with only one choice. This was taken from the Phases
3162	present in this project; there could be more than one depending on what you
3163	loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3164	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3165	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3166	menu item allows you to get lattice information from any one of the other phase
3167	containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3168	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3169	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3170	and the Indexing controls will be change</p>
3171
3172	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3173	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3174	o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3175	visibility:visible;mso-wrap-style:square'>
3176	<v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3177	</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3178	src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3179	style='mso-special-character:line-break'>
3180	<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3181	<![endif]></p>
3182
3183	<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3184	LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3185	file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3186	lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3187	(P b n m).</p>
3188
3189	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3190	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3191	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3192	minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3193	after a short pause (while reflections are generated), the plot will show the
3194	calculated reflection line positions. Zoom in on the lowest part of the pattern
3195	to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3196	id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:465.75pt;
3197	height:327pt;visibility:visible;mso-wrap-style:square'>
3198	<v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3199	</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3200	src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3201
3202	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3203	that almost every observed peak is indexed; even the two weak peaks that are on
3204	either side of the 1<sup>st</sup> strong peak. More about those later. There is
3205	also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &
3206	67.4°2Θ); probably some contaminating minor phase. Well have to ignore
3207	them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing
3208	will change.</p>
3209
3210	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3211	id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3212	height:329.25pt;visibility:visible;mso-wrap-style:square'>
3213	<v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3214	</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3215	src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3216	Then check the box <b style='mso-bidi-font-weight:normal'><span
3217	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3218	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3219	class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3220	the tab will be changed showing some more options</p>
3221
3222	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3223	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3224	o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3225	visibility:visible;mso-wrap-style:square'>
3226	<v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3227	</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3228	src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3229
3230	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3231	the sample is ferromagnetic, all the magnetic scattering could be expected to
3232	coincide with the scattering from the chemical cell. There are no extra
3233	reflections; making it difficult to discern which spin configuration is
3234	appropriate without knowing the scattering from the chemical cell. Changing the
3235	spins will cause the lowest index lines to be extinct (as antiferromagnetic
3236	selections are made); these can be seen by moving the lower limit to below
3237	10°2Θ. The problem is that they may have no intensity because of the
3238	moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> ≠
3239	0, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3240	allowed by the magnetic symmetry. Thus, we will have to defer this testing
3241	until after we have a computed pattern from the chemical cell and can compute
3242	some trial patterns from the magnetic cell.</p>
3243
3244	<h3>Step 5. Make the magnetic phase</h3>
3245
3246	<p class=MsoNormal>In the previous step we did not have to resort to any
3247	doubling of a cell axis to explain the suite of magnetic reflections, so the
3248	propagation vector is zero (in case anyone asks!). To make the magnetic cell
3249	from the chemical cell we will use the transform tool that is in GSAS-II in the
3250	General tab for the chemical structure. That tab is</p>
3251
3252	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3253	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3254	o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3255	visibility:visible;mso-wrap-style:square'>
3256	<v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3257	</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3258	src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3259
3260	<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3261	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3262	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3263	menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3264	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3265	minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3266	dialog box will appear with stuff needed to effect a cell transformation.</p>
3267
3268	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3269	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
3270	o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:327pt;
3271	visibility:visible;mso-wrap-style:square'>
3272	<v:imagedata src="SimpleMagnetic_files/image142.png" o:title=""/>
3273	</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
3274	src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
3275
3276	<p class=MsoNormal>The order of operations for the transformation is given at
3277	the top of the window; this was described in the 1<sup>st</sup> part of this
3278	tutorial. We do want the new phase to be magnetic so press the <b
3279	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3280	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3281	minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3282	redrawn</p>
3283
3284	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3285	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79"
3286	o:spid="_x0000_i1043" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
3287	visibility:visible;mso-wrap-style:square'>
3288	<v:imagedata src="SimpleMagnetic_files/image144.png" o:title=""/>
3289	</v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
3290	src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
3291
3292	<p class=MsoNormal>This allows one to select possible magnetic lattice
3293	centering operations as given by the BNS nomenclature. This can be needed if
3294	one had discovered a requirement of doubling a cell axis in the previous step
3295	(e.g. a nonzero propagation vector). This is not required in this case and we
3296	are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3297	the magnetic cell that is used for the chemical cell. Leave the box at the
3298	bottom about constraints checked as we want them to tie the two phases
3299	together.<span style='mso-spacerun:yes'> </span>Press <b style='mso-bidi-font-weight:
3300	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3301	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3302	to continue; a new popup will appear</p>
3303
3304	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3305	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3306	o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3307	visibility:visible;mso-wrap-style:square'>
3308	<v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3309	</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3310	src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3311
3312	<p class=MsoNormal>This allows one to reject certain atoms that are known to
3313	not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3314	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3315	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3316	to continue. A new phase will be created and the General tab for it will be
3317	shown.</p>
3318
3319	<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3320	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3321	o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3322	visibility:visible;mso-wrap-style:square'>
3323	<v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3324	</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3325	src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3326
3327	<p class=MsoNormal>The phase is named with mag appended to the end, the phase
3328	type is magnetic and there are magnetic spin operator selections part way down
3329	the page; they are all black. You also can see the <span class=SpellE>Lande</span>
3330	g factor can be changed if needed and the phase only contains the <span
3331	class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3332	built linking the two phases together. Look at Constraints if you wish to see
3333	them.</p>
3334
3335	<h3>Step 6. Select spin configuration</h3>
3336
3337	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3338	the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3339	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3340	minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3341	are shown</p>
3342
3343	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3344	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3345	o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3346	visibility:visible;mso-wrap-style:square'>
3347	<v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3348	</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3349	src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3350
3351	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3352	that <span class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span> are
3353	shown with 0.0 for each and the site symmetry is -1; an inversion with no
3354	spin flip allows the site to have a magnetic moment. So the all black
3355	configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3356	symmetry. If you make one of the spin operators <b style='mso-bidi-font-weight:
3357	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3358	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3359	(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3360	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3361	minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3362	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3363	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3364	class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3365	the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3366	that the inversion operation (#5) also has a spin inversion. This spin
3367	arrangement wouldnt allow the <span class=SpellE>Mn</span> to have a moment so
3368	it must be rejected.</p>
3369
3370	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3371	style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3372	id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3373	height:199.5pt;visibility:visible;mso-wrap-style:square'>
3374	<v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3375	</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3376	src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3377
3378	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3379	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3380	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3381	minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3382	& <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3383	nonzero value.</p>
3384
3385	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3386	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3387	o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3388	visibility:visible;mso-wrap-style:square'>
3389	<v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3390	</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3391	src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3392
3393	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3394	you try other spin configurations this way, you will quickly see that an odd
3395	number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3396	centers with spin flips and all must be rejected on that basis leaving only
3397	configurations with an even number of spin flips (e.g. <span class=SpellE>bbb</span>,
3398	<span class=SpellE>rrb</span>, <span class=SpellE>rbr</span> and <span
3399	class=SpellE>brr</span>) for which the inversion center does not have a spin
3400	flip and thus can carry a magnetic moment. We will have to test each in turn,
3401	moreover the moment direction also needs to be established (e.g. values of <span
3402	class=SpellE>Mx</span>, My & <span class=SpellE>Mz</span>).</p>
3403
3404	<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3405
3406	<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3407	of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3408	and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3409	behavior if any are started at zero. So we must begin any test refinement with
3410	nonzero moment components. We may discover later that some moment component is
3411	nearly zero; it can then be set to zero and a hold placed on that value to
3412	avoid the singularity. We will need to test each spin configuration in turn
3413	& then compare them to find the best one. To proceed select the <span
3414	class=SpellE>the</span> magnetic phase and set the spins to <span
3415	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3416	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3417	minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span> (i.e. all <b
3418	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3419	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3420	minor-latin'>black</span></b>). Then select the <b style='mso-bidi-font-weight:
3421	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3422	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3423	tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3424	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3425	minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3426	class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3427	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3428	minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3429	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3430	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3431	minor-latin'>My</span></b> & <span class=SpellE><b style='mso-bidi-font-weight:
3432	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3433	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3434	this provides a suitable starting point. The default refinement is just scale
3435	factor & background; do <b style='mso-bidi-font-weight:normal'><span
3436	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3437	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3438	It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3439	will look like</p>
3440
3441	<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3442	style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3443	o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3444	visibility:visible;mso-wrap-style:square'>
3445	<v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3446	</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3447	src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3448
3449	<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3450	there is intensity mismatches at low angles because the magnetic structure is
3451	incorrect, but there is also misfits due to peak position errors. We can refine
3452	lattice parameters and sample position to address this. Select each phase in
3453	turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3454	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3455	minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3456	<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3457	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3458	minor-latin'>General</span></b> tab for each; the constraints connecting them
3459	were built earlier by the Transform operation in GSAS-II. Next select <b
3460	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3461	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3462	minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3463	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3464	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3465	entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3466	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3467	minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3468	and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3469	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3470	minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3471	refinement; change <b style='mso-bidi-font-weight:normal'><span
3472	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3473	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3474	radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3475	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3476	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3477	so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3478	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3479	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3480	again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3481	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3482	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3483	minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3484	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3485	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3486	Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3487	name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3488	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3489	minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3490	class=SpellE>gpx</span> is assumed & the <span class=SpellE>bbb</span>
3491	refers to the <span class=SpellE>all black</span> configuration which we will
3492	test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3493	the spin configurations.</p>
3494
3495	<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3496	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3497	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3498	style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
3499	</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3500	configuration <span class=SpellE>Pbnm</span></h4>
3501
3502	<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3503	magnetic moment components to obtain the optimal values for the spin
3504	configuration and thus the best fit. Select the magnetic phase and go to the <b
3505	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3506	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3507	minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3508	and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3509	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3510	minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> from the popup
3511	dialog. It should look like</p>
3512
3513	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3514	id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3515	height:89.25pt;visibility:visible;mso-wrap-style:square'>
3516	<v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3517	</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3518	src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3519
3520	<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3521	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3522	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3523	from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3524	and still a poor fit for the low angle reflections</p>
3525
3526	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3527	id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3528	height:329.25pt;visibility:visible;mso-wrap-style:square'>
3529	<v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3530	</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3531	src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3532
3533	<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3534	are</p>
3535
3536	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3537	id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471pt;
3538	height:92.25pt;visibility:visible;mso-wrap-style:square'>
3539	<v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3540	</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3541	src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3542
3543	<p class=MsoNormal>So we test the next possibility.</p>
3544
3545	<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3546	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3547	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3548	style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
3549	</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3550	configuration <span class=SpellE>Pbnm</span></h4>
3551
3552	<p class=MsoNormal>Since we want to be able to compare results, start a new
3553	GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3554	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3555	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3556	project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3557	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3558	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3559	as</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3560	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3561	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3562	class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3563	then your reference starting structure will be lost!). Then select the magnetic
3564	phase and the General tab is displayed. Set the spin configuration to <b
3565	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3566	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3567	minor-latin'>red</span></b>, <b style='mso-bidi-font-weight:normal'><span
3568	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3569	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3570	<span class=GramE>& </span><b style='mso-bidi-font-weight:normal'><span
3571	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3572	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>.
3573	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3574	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3575	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3576	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3577	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3578	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3579	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3580	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3581	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3582	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3583	minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3584	<span class=SpellE>Rwp</span> ~8.0% which is much better than the <span
3585	class=SpellE>bbb</span> spin configuration and the plot gives a far better fit
3586	to the low angle peaks</p>
3587
3588	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3589	id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:472.5pt;
3590	height:331.5pt;visibility:visible;mso-wrap-style:square'>
3591	<v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3592	</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3593	src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3594
3595	<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3596	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3597	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3598	tab shows a very strong <span class=SpellE>Mz</span> component <span
3599	class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3600	class=SpellE>Mn</span> with the other two components near zero.</p>
3601
3602	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3603	id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3604	height:88.5pt;visibility:visible;mso-wrap-style:square'>
3605	<v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3606	</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3607	src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3608
3609	<p class=MsoNormal>Lets test the next one.</p>
3610
3611	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3612	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3613	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3614	style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
3615	</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3616	configuration <span class=SpellE>Pbnm</span></h4>
3617
3618	<p class=MsoNormal><o:p> </o:p></p>
3619
3620	<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3621	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3622	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3623	minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3624	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3625	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3626	project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3627	the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3628	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3629	minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3630	the magnetic phase and the General tab is displayed. Set the spin configuration
3631	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3632	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3633	minor-latin'>red</span></b>, <b style='mso-bidi-font-weight:normal'><span
3634	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3635	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>
3636	<span class=GramE>& </span><b style='mso-bidi-font-weight:normal'><span
3637	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3638	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>.
3639	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3640	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3641	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3642	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3643	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3644	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3645	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3646	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3647	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3648	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3649	minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3650	poorer (<span class=SpellE>Rwp</span> ~8.2%) than the <span class=SpellE>rrb</span>
3651	model. The plot is very similar</p>
3652
3653	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3654	id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3655	height:330.75pt;visibility:visible;mso-wrap-style:square'>
3656	<v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3657	</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3658	src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3659
3660	<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3661	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3662	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3663	display shows a strong <span class=GramE>My</span> moment component with <span
3664	class=SpellE>Mx</span> & <span class=SpellE>Mz</span> small</p>
3665
3666	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3667	id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3668	height:94.5pt;visibility:visible;mso-wrap-style:square'>
3669	<v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3670	</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3671	src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3672
3673	<p class=MsoNormal>We should now check the last spin configuration.</p>
3674
3675	<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3676	style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3677	mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3678	style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
3679	</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3680	configuration <span class=SpellE>Pbnm</span></h4>
3681
3682	<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3683	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3684	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3685	minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3686	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3687	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3688	project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3689	the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3690	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3691	minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3692	the magnetic phase and the General tab is displayed. Set the spin configuration
3693	to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3694	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3695	minor-latin'>black</span></b>, <b style='mso-bidi-font-weight:normal'><span
3696	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3697	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>
3698	<span class=GramE>& </span><b style='mso-bidi-font-weight:normal'><span
3699	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3700	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>.
3701	Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3702	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3703	minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3704	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3705	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3706	minor-latin'>refine</span></b> flag to <b style='mso-bidi-font-weight:normal'><span
3707	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3708	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
3709	then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3710	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3711	minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3712	the <span class=SpellE>rrb</span> model (Rwp~8.0%) but better than the <span
3713	class=SpellE>rbr</span> one. The plot is very similar</p>
3714
3715	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3716	id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3717	height:333pt;visibility:visible;mso-wrap-style:square'>
3718	<v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3719	</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3720	src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3721
3722	<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3723	class=SpellE>Mx</span> moment component with My & <span class=SpellE>Mz</span>
3724	small.</p>
3725
3726	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3727	id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3728	height:81pt;visibility:visible;mso-wrap-style:square'>
3729	<v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3730	</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3731	src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3732
3733	<p class=MsoNormal><o:p> </o:p></p>
3734
3735	<p class=MsoNormal>Clearly the <span class=SpellE>bbb</span> configuration is
3736	not correct, but which one of the other three is difficult to choose at
3737	present. Lets complete the refinement on each one and see where that leads.
3738	All that is required is to add the remaining atom parameters (<b
3739	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3740	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3741	minor-latin'>X</span></b> & <b style='mso-bidi-font-weight:normal'><span
3742	style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3743	mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3744	For each of the <span class=SpellE>rrb</span>, <span class=SpellE>rbr</span>
3745	and <span class=SpellE>brr</span> models go to each phase <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'>Atoms</span></b> tab and change the refinement flags to <b
3749	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3750	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3751	minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3752	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3753	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3754	for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3755	normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3756	minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3757	terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3758	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3759	minor-latin'>6</span></b> for each; that will provide slight improvement as
3760	well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3761	"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3762	minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for each
3763	one. After several cycles of refinement I find the <span class=SpellE>rrb</span>
3764	model <span class=SpellE>Rwp</span>=7.615%, the <span class=SpellE>rbr</span>
3765	model <span class=SpellE>Rwp</span>=7.716% and the <span class=SpellE>brr</span>
3766	model <span class=SpellE>Rwp</span>=7.591%.</p>
3767
3768	<p class=MsoNormal>Finally, if one examines the Atom tabs for the <span
3769	class=SpellE>rrb</span> and <span class=SpellE>brr</span> models, the <span
3770	class=GramE>My</span> component of the magnetic moment is quite close to zero
3771	(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3772	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3773	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3774	minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3775	style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3776	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3777	minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3778	Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3779	mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3780	minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3781	for the <span class=SpellE>rrb</span> model and <span class=SpellE>Rwp</span>=7.558%
3782	for the <span class=SpellE>brr</span> model indicating a slight preference
3783	for the latter. A very close look at the peak at 32.7°2Θ gives some
3784	indication of where this small difference in residual comes from (<span
3785	class=SpellE>rrb</span> on left & <span class=SpellE>brr</span> on
3786	right).The plots are the square root of intensity and the weighted difference
3787	is shown below. </p>
3788
3789	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3790	id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3791	height:510.75pt;visibility:visible;mso-wrap-style:square'>
3792	<v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3793	</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3794	src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3795	id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3796	height:510pt;visibility:visible;mso-wrap-style:square'>
3797	<v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3798	</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3799	src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3800
3801	<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3802	& 020 for the <span class=SpellE>rrb</span> model; for the <span
3803	class=SpellE>brr</span> model the 200 is absent. This extra reflection makes a
3804	contribution to the profile for <span class=SpellE>rrb</span> that makes the
3805	fit slightly worse than for the <span class=SpellE>brr</span> model. Thus,
3806	the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3807	as <span class=SpellE>Pbnm</span> (not <span class=SpellE>Pbnm</span>). The
3808	structure looks like</p>
3809
3810	<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3811	id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3812	height:501.75pt;visibility:visible;mso-wrap-style:square'>
3813	<v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3814	</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3815	src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3816
3817	<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3818	arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3819	=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3820	x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3821	slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3822	put any calculated intensity into the 1<sup>st</sup> weak peak (101 & 011)
3823	at 19.82°2Θ thus confirming that the canting is apparently real.</p>
3824
3825	<p class=MsoNormal>This completes the simple magnetic structure tutorials.</p>
3826
3827	<p class=MsoNormal><o:p> </o:p></p>
3828
3829	<p class=MsoNormal><o:p> </o:p></p>
3830
3831	</div>
3832
3833	</body>
3834
3835	</html>

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