Changeset 600


Ignore:
Timestamp:
May 7, 2012 4:35:20 PM (9 years ago)
Author:
vondreele
Message:
 
Location:
trunk
Files:
7 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASII.py

    r599 r600  
    482482    def _init_ctrls(self, parent):
    483483        wx.Frame.__init__(self, name='GSASII', parent=parent,
    484             size=wx.Size(300, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
     484            size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')
    485485        clientSize = wx.ClientDisplayRect()
    486486        Size = self.GetSize()
  • trunk/GSASIIgrid.py

    r599 r600  
    3333htmlFrame = None
    3434if sys.platform.lower().startswith('win'):
    35     helpMode = 'browser'    # need a global control to set this
    36 #    helpMode = 'internal'    # need a global control to set this
     35#    helpMode = 'browser'    # need a global control to set this
     36    helpMode = 'internal'    # need a global control to set this
    3737else:
    3838    helpMode = 'browser'    # need a global control to set this
     
    179179        back = wx.Button(self, -1, "Back")
    180180        back.Bind(wx.EVT_BUTTON, self.OnBack)
    181         self.htmlwin = G2HtmlWindow(self, id, size=(602,450))
     181        self.htmlwin = G2HtmlWindow(self, id, size=(750,450))
    182182        sizer.Add(self.htmlwin, 1,wx.EXPAND)
    183183        sizer.Add(back, 0, wx.ALIGN_LEFT, 0)
  • trunk/help/Neutron CW Powder Data.htm

    r598 r600  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>7</o:Revision>
    26   <o:TotalTime>623</o:TotalTime>
     25  <o:Revision>10</o:Revision>
     26  <o:TotalTime>635</o:TotalTime>
    2727  <o:Created>2012-05-06T20:38:00Z</o:Created>
    28   <o:LastSaved>2012-05-07T19:30:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-07T21:35:00Z</o:LastSaved>
    2929  <o:Pages>8</o:Pages>
    30   <o:Words>1695</o:Words>
    31   <o:Characters>9665</o:Characters>
     30  <o:Words>1686</o:Words>
     31  <o:Characters>9616</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>80</o:Lines>
    3434  <o:Paragraphs>22</o:Paragraphs>
    35   <o:CharactersWithSpaces>11338</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>11280</o:CharactersWithSpaces>
    3636  <o:Version>14.00</o:Version>
    3737 </o:DocumentProperties>
     
    758758        mso-ansi-font-size:10.0pt;
    759759        mso-bidi-font-size:10.0pt;
     760        font-family:"Calibri","sans-serif";
    760761        mso-ascii-font-family:Calibri;
    761762        mso-ascii-theme-font:minor-latin;
     
    776777 /* List Definitions */
    777778 @list l0
    778         {mso-list-id:-132;
    779         mso-list-type:simple;
    780         mso-list-template-ids:491691282;}
    781 @list l0:level1
    782         {mso-level-tab-stop:1.25in;
    783         mso-level-number-position:left;
    784         margin-left:1.25in;
    785         text-indent:-.25in;}
    786 @list l1
    787         {mso-list-id:-131;
    788         mso-list-type:simple;
    789         mso-list-template-ids:-839065542;}
    790 @list l1:level1
    791         {mso-level-tab-stop:1.0in;
    792         mso-level-number-position:left;
    793         margin-left:1.0in;
    794         text-indent:-.25in;}
    795 @list l2
    796         {mso-list-id:-130;
    797         mso-list-type:simple;
    798         mso-list-template-ids:557449798;}
    799 @list l2:level1
    800         {mso-level-tab-stop:.75in;
    801         mso-level-number-position:left;
    802         margin-left:.75in;
    803         text-indent:-.25in;}
    804 @list l3
    805         {mso-list-id:-129;
    806         mso-list-type:simple;
    807         mso-list-template-ids:-2105238956;}
    808 @list l3:level1
    809         {mso-level-tab-stop:.5in;
    810         mso-level-number-position:left;
    811         text-indent:-.25in;}
    812 @list l4
    813         {mso-list-id:-128;
    814         mso-list-type:simple;
    815         mso-list-template-ids:-1892404988;}
    816 @list l4:level1
    817         {mso-level-number-format:bullet;
    818         mso-level-text:\F0B7;
    819         mso-level-tab-stop:1.25in;
    820         mso-level-number-position:left;
    821         margin-left:1.25in;
    822         text-indent:-.25in;
    823         font-family:Symbol;}
    824 @list l5
    825         {mso-list-id:-127;
    826         mso-list-type:simple;
    827         mso-list-template-ids:1201825090;}
    828 @list l5:level1
    829         {mso-level-number-format:bullet;
    830         mso-level-text:\F0B7;
    831         mso-level-tab-stop:1.0in;
    832         mso-level-number-position:left;
    833         margin-left:1.0in;
    834         text-indent:-.25in;
    835         font-family:Symbol;}
    836 @list l6
    837         {mso-list-id:-126;
    838         mso-list-type:simple;
    839         mso-list-template-ids:-218045854;}
    840 @list l6:level1
    841         {mso-level-number-format:bullet;
    842         mso-level-text:\F0B7;
    843         mso-level-tab-stop:.75in;
    844         mso-level-number-position:left;
    845         margin-left:.75in;
    846         text-indent:-.25in;
    847         font-family:Symbol;}
    848 @list l7
    849         {mso-list-id:-125;
    850         mso-list-type:simple;
    851         mso-list-template-ids:892339406;}
    852 @list l7:level1
    853         {mso-level-number-format:bullet;
    854         mso-level-text:\F0B7;
    855         mso-level-tab-stop:.5in;
    856         mso-level-number-position:left;
    857         text-indent:-.25in;
    858         font-family:Symbol;}
    859 @list l8
    860         {mso-list-id:-120;
    861         mso-list-type:simple;
    862         mso-list-template-ids:-107728698;}
    863 @list l8:level1
    864         {mso-level-tab-stop:.25in;
    865         mso-level-number-position:left;
    866         margin-left:.25in;
    867         text-indent:-.25in;}
    868 @list l9
    869         {mso-list-id:-119;
    870         mso-list-type:simple;
    871         mso-list-template-ids:-415990386;}
    872 @list l9:level1
    873         {mso-level-number-format:bullet;
    874         mso-level-text:\F0B7;
    875         mso-level-tab-stop:.25in;
    876         mso-level-number-position:left;
    877         margin-left:.25in;
    878         text-indent:-.25in;
    879         font-family:Symbol;}
    880 @list l10
    881779        {mso-list-id:425537029;
    882780        mso-list-type:hybrid;
    883781        mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    884 @list l10:level1
     782@list l0:level1
    885783        {mso-level-tab-stop:none;
    886784        mso-level-number-position:left;
    887785        text-indent:-.25in;}
    888 @list l10:level2
     786@list l0:level2
    889787        {mso-level-number-format:alpha-lower;
    890788        mso-level-tab-stop:none;
    891789        mso-level-number-position:left;
    892790        text-indent:-.25in;}
    893 @list l10:level3
     791@list l0:level3
    894792        {mso-level-number-format:roman-lower;
    895793        mso-level-tab-stop:none;
    896794        mso-level-number-position:right;
    897795        text-indent:-9.0pt;}
    898 @list l10:level4
     796@list l0:level4
    899797        {mso-level-tab-stop:none;
    900798        mso-level-number-position:left;
    901799        text-indent:-.25in;}
    902 @list l10:level5
     800@list l0:level5
    903801        {mso-level-number-format:alpha-lower;
    904802        mso-level-tab-stop:none;
    905803        mso-level-number-position:left;
    906804        text-indent:-.25in;}
    907 @list l10:level6
     805@list l0:level6
    908806        {mso-level-number-format:roman-lower;
    909807        mso-level-tab-stop:none;
    910808        mso-level-number-position:right;
    911809        text-indent:-9.0pt;}
    912 @list l10:level7
     810@list l0:level7
    913811        {mso-level-tab-stop:none;
    914812        mso-level-number-position:left;
    915813        text-indent:-.25in;}
    916 @list l10:level8
     814@list l0:level8
    917815        {mso-level-number-format:alpha-lower;
    918816        mso-level-tab-stop:none;
    919817        mso-level-number-position:left;
    920818        text-indent:-.25in;}
    921 @list l10:level9
     819@list l0:level9
    922820        {mso-level-number-format:roman-lower;
    923821        mso-level-tab-stop:none;
    924822        mso-level-number-position:right;
    925823        text-indent:-9.0pt;}
    926 @list l11
     824@list l1
    927825        {mso-list-id:608973138;
    928826        mso-list-type:hybrid;
    929827        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    930 @list l11:level1
     828@list l1:level1
    931829        {mso-level-tab-stop:none;
    932830        mso-level-number-position:left;
    933831        text-indent:-.25in;}
    934 @list l11:level2
     832@list l1:level2
    935833        {mso-level-number-format:alpha-lower;
    936834        mso-level-tab-stop:none;
    937835        mso-level-number-position:left;
    938836        text-indent:-.25in;}
    939 @list l11:level3
     837@list l1:level3
    940838        {mso-level-number-format:roman-lower;
    941839        mso-level-tab-stop:none;
    942840        mso-level-number-position:right;
    943841        text-indent:-9.0pt;}
    944 @list l11:level4
     842@list l1:level4
    945843        {mso-level-tab-stop:none;
    946844        mso-level-number-position:left;
    947845        text-indent:-.25in;}
    948 @list l11:level5
     846@list l1:level5
    949847        {mso-level-number-format:alpha-lower;
    950848        mso-level-tab-stop:none;
    951849        mso-level-number-position:left;
    952850        text-indent:-.25in;}
    953 @list l11:level6
     851@list l1:level6
    954852        {mso-level-number-format:roman-lower;
    955853        mso-level-tab-stop:none;
    956854        mso-level-number-position:right;
    957855        text-indent:-9.0pt;}
    958 @list l11:level7
     856@list l1:level7
    959857        {mso-level-tab-stop:none;
    960858        mso-level-number-position:left;
    961859        text-indent:-.25in;}
    962 @list l11:level8
     860@list l1:level8
    963861        {mso-level-number-format:alpha-lower;
    964862        mso-level-tab-stop:none;
    965863        mso-level-number-position:left;
    966864        text-indent:-.25in;}
    967 @list l11:level9
     865@list l1:level9
    968866        {mso-level-number-format:roman-lower;
    969867        mso-level-tab-stop:none;
    970868        mso-level-number-position:right;
    971869        text-indent:-9.0pt;}
    972 @list l12
     870@list l2
    973871        {mso-list-id:1471098845;
    974872        mso-list-type:hybrid;
    975873        mso-list-template-ids:-55685572 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    976 @list l12:level1
     874@list l2:level1
    977875        {mso-level-tab-stop:none;
    978876        mso-level-number-position:left;
    979877        text-indent:-.25in;}
    980 @list l12:level2
     878@list l2:level2
    981879        {mso-level-number-format:alpha-lower;
    982880        mso-level-tab-stop:none;
    983881        mso-level-number-position:left;
    984882        text-indent:-.25in;}
    985 @list l12:level3
     883@list l2:level3
    986884        {mso-level-number-format:roman-lower;
    987885        mso-level-tab-stop:none;
    988886        mso-level-number-position:right;
    989887        text-indent:-9.0pt;}
    990 @list l12:level4
     888@list l2:level4
    991889        {mso-level-tab-stop:none;
    992890        mso-level-number-position:left;
    993891        text-indent:-.25in;}
    994 @list l12:level5
     892@list l2:level5
    995893        {mso-level-number-format:alpha-lower;
    996894        mso-level-tab-stop:none;
    997895        mso-level-number-position:left;
    998896        text-indent:-.25in;}
    999 @list l12:level6
     897@list l2:level6
    1000898        {mso-level-number-format:roman-lower;
    1001899        mso-level-tab-stop:none;
    1002900        mso-level-number-position:right;
    1003901        text-indent:-9.0pt;}
    1004 @list l12:level7
     902@list l2:level7
    1005903        {mso-level-tab-stop:none;
    1006904        mso-level-number-position:left;
    1007905        text-indent:-.25in;}
    1008 @list l12:level8
     906@list l2:level8
    1009907        {mso-level-number-format:alpha-lower;
    1010908        mso-level-tab-stop:none;
    1011909        mso-level-number-position:left;
    1012910        text-indent:-.25in;}
    1013 @list l12:level9
     911@list l2:level9
    1014912        {mso-level-number-format:roman-lower;
    1015913        mso-level-tab-stop:none;
     
    1084982
    1085983<p class=MsoNormal>In this training exercise you will refine the structure of
    1086 yttrium iron/<span class=SpellE>aluminium</span> garnet using constant
    1087 wavelength neutron data. The structure is cubic with four different atomic sites
    1088 two of which are occupied by both iron and aluminum. The data was taken on the
    1089 D1a powder diffractometer at the ILL, Grenoble, France using 1.909Å wavelength
    1090 neutrons.</p>
    1091 
    1092 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
     984yttrium iron/aluminum garnet using constant wavelength neutron data. The
     985structure is cubic with four different atomic sites two of which are occupied
     986by both iron and aluminum. The data was taken on the D1a powder diffractometer
     987at the ILL, Grenoble, France using 1.909Å wavelength neutrons.</p>
    1093988
    1094989<p class=MsoNormal>If you have not done so already, <a
     
    1097992<h2>Step 1: read in the data file</h2>
    1098993
    1099 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
     994<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    1100995style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    1101996style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    11181013normal'>All files (*.*)</b> to find the desired file.</span></p>
    11191014
    1120 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
     1015<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    11211016style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    11221017style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    11391034minor-latin'>Yes</span></b></span> button to proceed.</p>
    11401035
    1141 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
     1036<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    11421037style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    11431038style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    11491044minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
    11501045
    1151 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1152 
    11531046<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    11541047style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     
    11561049tree</span></b> window will have several entries and the plot window will show
    11571050the powder pattern</p>
    1158 
    1159 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    11601051
    11611052<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    11851076src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    11861077
    1187 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1188 
    11891078<h2>Step 2: Create the phase</h2>
    11901079
    1191 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
     1080<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    11921081style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    11931082style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    12001089minor-latin'>garnet</span></b>’.</p>
    12011090
    1202 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
     1091<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    12031092style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    12041093style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
     
    12271116src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
    12281117
    1229 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1230 
    1231 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
     1118<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    12321119style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    12331120style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
     
    12451132mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>,
    12461133the space group information window will appear</p>
    1247 
    1248 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    12491134
    12501135<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    12551140src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    12561141
    1257 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1258 
    12591142<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
    12601143style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     
    12621145to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
    12631146"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1264 minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display will
    1265 change (principally changes in lattice parameter display).</p>
    1266 
    1267 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
     1147minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
     1148will change (principally changes in lattice parameter display).</p>
     1149
     1150<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    12681151style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    12691152style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
     
    12761159The display will change again to show the cell volume.</p>
    12771160
    1278 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
     1161<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    12791162style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    12801163style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
     
    13041187PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b> check box; the
    13051188window will change again</p>
    1306 
    1307 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    13081189
    13091190<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13141195src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
    13151196
    1316 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1317 
    13181197<p class=MsoListParagraphCxSpLast>I’ve pulled down the bottom of the window to
    13191198show the whole thing. This window is the home of parameters that are both phase
     
    13291208tab; this is where you will insert the atoms for the garnet structure. The 6
    13301209sets of atom coordinates are:</p>
    1331 
    1332 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13331210
    13341211<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
     
    13391216  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13401217  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1341   mso-add-space:auto;text-align:center'>TYPE<o:p></o:p></p>
     1218  mso-add-space:auto;text-align:center'>TYPE</p>
    13421219  </td>
    13431220  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
     
    13451222  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13461223  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1347   mso-add-space:auto;text-align:center'>X<o:p></o:p></p>
     1224  mso-add-space:auto;text-align:center'>X</p>
    13481225  </td>
    13491226  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
     
    13511228  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13521229  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1353   mso-add-space:auto;text-align:center'>Y<o:p></o:p></p>
     1230  mso-add-space:auto;text-align:center'>Y</p>
    13541231  </td>
    13551232  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
     
    13571234  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13581235  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1359   mso-add-space:auto;text-align:center'>Z<o:p></o:p></p>
     1236  mso-add-space:auto;text-align:center'>Z</p>
    13601237  </td>
    13611238 </tr>
     
    13651242  padding:0in 5.4pt 0in 5.4pt'>
    13661243  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1367   mso-add-space:auto;text-align:center'>Y<o:p></o:p></p>
     1244  mso-add-space:auto;text-align:center'>Y</p>
    13681245  </td>
    13691246  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    13721249  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13731250  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1374   mso-add-space:auto;text-align:center'>0.12500<o:p></o:p></p>
     1251  mso-add-space:auto;text-align:center'>0.12500</p>
    13751252  </td>
    13761253  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    13791256  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13801257  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1381   mso-add-space:auto;text-align:center'>0. 00000<o:p></o:p></p>
     1258  mso-add-space:auto;text-align:center'>0. 00000</p>
    13821259  </td>
    13831260  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    13861263  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    13871264  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1388   mso-add-space:auto;text-align:center'>0. 25000<o:p></o:p></p>
     1265  mso-add-space:auto;text-align:center'>0. 25000</p>
    13891266  </td>
    13901267 </tr>
     
    13941271  padding:0in 5.4pt 0in 5.4pt'>
    13951272  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1396   mso-add-space:auto;text-align:center'>FE<o:p></o:p></p>
     1273  mso-add-space:auto;text-align:center'>FE</p>
    13971274  </td>
    13981275  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    14011278  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14021279  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1403   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1280  mso-add-space:auto;text-align:center'>0.00000</p>
    14041281  </td>
    14051282  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    14081285  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14091286  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1410   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1287  mso-add-space:auto;text-align:center'>0.00000</p>
    14111288  </td>
    14121289  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    14151292  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14161293  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1417   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1294  mso-add-space:auto;text-align:center'>0.00000</p>
    14181295  </td>
    14191296 </tr>
     
    14231300  padding:0in 5.4pt 0in 5.4pt'>
    14241301  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1425   mso-add-space:auto;text-align:center'>AL<o:p></o:p></p>
     1302  mso-add-space:auto;text-align:center'>AL</p>
    14261303  </td>
    14271304  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    14301307  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14311308  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1432   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1309  mso-add-space:auto;text-align:center'>0.00000</p>
    14331310  </td>
    14341311  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    14371314  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14381315  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1439   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1316  mso-add-space:auto;text-align:center'>0.00000</p>
    14401317  </td>
    14411318  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    14441321  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14451322  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1446   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1323  mso-add-space:auto;text-align:center'>0.00000</p>
    14471324  </td>
    14481325 </tr>
     
    14521329  padding:0in 5.4pt 0in 5.4pt'>
    14531330  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1454   mso-add-space:auto;text-align:center'>AL<o:p></o:p></p>
     1331  mso-add-space:auto;text-align:center'>AL</p>
    14551332  </td>
    14561333  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    14591336  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14601337  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1461   mso-add-space:auto;text-align:center'>0.37500<o:p></o:p></p>
     1338  mso-add-space:auto;text-align:center'>0.37500</p>
    14621339  </td>
    14631340  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    14661343  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14671344  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1468   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1345  mso-add-space:auto;text-align:center'>0.00000</p>
    14691346  </td>
    14701347  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    14731350  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14741351  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1475   mso-add-space:auto;text-align:center'>0.25000<o:p></o:p></p>
     1352  mso-add-space:auto;text-align:center'>0.25000</p>
    14761353  </td>
    14771354 </tr>
     
    14811358  padding:0in 5.4pt 0in 5.4pt'>
    14821359  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1483   mso-add-space:auto;text-align:center'>FE<o:p></o:p></p>
     1360  mso-add-space:auto;text-align:center'>FE</p>
    14841361  </td>
    14851362  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    14881365  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14891366  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1490   mso-add-space:auto;text-align:center'>0.37500<o:p></o:p></p>
     1367  mso-add-space:auto;text-align:center'>0.37500</p>
    14911368  </td>
    14921369  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    14951372  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    14961373  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1497   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1374  mso-add-space:auto;text-align:center'>0.00000</p>
    14981375  </td>
    14991376  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    15021379  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    15031380  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1504   mso-add-space:auto;text-align:center'>0.25000<o:p></o:p></p>
     1381  mso-add-space:auto;text-align:center'>0.25000</p>
    15051382  </td>
    15061383 </tr>
     
    15101387  padding:0in 5.4pt 0in 5.4pt'>
    15111388  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
    1512   mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
     1389  mso-add-space:auto;text-align:center'>O</p>
    15131390  </td>
    15141391  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
     
    15171394  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    15181395  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1519   mso-add-space:auto;text-align:center'>-0.03000<o:p></o:p></p>
     1396  mso-add-space:auto;text-align:center'>-0.03000</p>
    15201397  </td>
    15211398  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
     
    15241401  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    15251402  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
    1526   mso-add-space:auto;text-align:center'>0.05000<o:p></o:p></p>
     1403  mso-add-space:auto;text-align:center'>0.05000</p>
    15271404  </td>
    15281405  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
     
    15311408  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    15321409  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
    1533   mso-add-space:auto;text-align:center'>0.15000<o:p></o:p></p>
     1410  mso-add-space:auto;text-align:center'>0.15000</p>
    15341411  </td>
    15351412 </tr>
    15361413</table>
    15371414
    1538 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1539 
    15401415<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
    15411416style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1542 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
    1543 atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
     1417mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append atom</span></b>
     1418in the menu on the <b style='mso-bidi-font-weight:normal'><span
    15441419style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    15451420mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    15461421tab 6 times to create the default set of atom places in the table; the table
    15471422will look like</p>
    1548 
    1549 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15501423
    15511424<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    15561429src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    15571430
    1558 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1559 
    15601431<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
    15611432style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    15651436mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
    15661437column; a Periodic Table will appear</p>
    1567 
    1568 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15691438
    15701439<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    15751444src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
    15761445
    1577 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1578 
    1579 <p class=MsoNormal>Each element has a small pull down selection for the possible
    1580 valences (usually choose the “zero” one). Select “Y”, the Table will vanish and
    1581 the Name and Type for that atom will change. Then enter the values for x, y and
    1582 z; you can use Tab to move to the next one. Do this for each atom in the Atom
    1583 table. You can leave both <span class=SpellE>frac</span> and <span
     1446<p class=MsoNormal>Each element has a small pull down selection for the
     1447possible valences (usually choose the “zero” one). Select “Y”, the Table will
     1448vanish and the Name and Type for that atom will change. Then enter the values
     1449for x, y and z; you can use Tab to move to the next one. Do this for each atom
     1450in the Atom table. You can leave both <span class=SpellE>frac</span> and <span
    15841451class=SpellE>Uiso</span> at the default values. Your result should look like</p>
    1585 
    1586 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15871452
    15881453<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026"
    15891454 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
    15901455 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible;
    1591  mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
    1592  mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
    1593  mso-position-horizontal:left;mso-position-horizontal-relative:text;
    1594  mso-position-vertical:top;mso-position-vertical-relative:text'>
     1456 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
     1457 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
     1458 mso-wrap-distance-bottom:0;mso-position-horizontal:left;
     1459 mso-position-horizontal-relative:text;mso-position-vertical:top;
     1460 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
     1461 mso-width-relative:page;mso-height-relative:page'>
    15951462 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
    15961463 <w:wrap type="square"/>
    15971464</v:shape><![endif]--><![if !vml]><img width=700 height=300
    15981465src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12
    1599 v:shapes="Picture_x0020_9"><![endif]><br clear=all style='mso-special-character:
    1600 line-break'>
    1601 </p>
    1602 
    1603 <p class=MsoNormal>You can now do your first Rietveld refinement on this
    1604 problem. To do this, do Calculate/Refine in the GSAS-II data tree menu; a file
    1605 dialog will ask you for a name for this project; you can change the directory
    1606 if you wish. We assume the name “YAG”; the current project will be saved as <span
    1607 class=SpellE>YAG.gpx</span> and the first backup file (YAG.bak0.gpx) will also
    1608 be created and then the Rietveld refinement will be performed. By default, only
    1609 the histogram scale factor (found under Sample Parameters for PWDR <span
    1610 class=SpellE>garnet.raw</span>: BANK1 in the GSAS-II data tree) and 3
    1611 background coefficients are refined. The resulting powder pattern</p>
    1612 
    1613 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1466v:shapes="Picture_x0020_9"><![endif]><br clear=all>
     1467You can now do your first Rietveld refinement on this problem. To do this, do
     1468Calculate/Refine in the GSAS-II data tree menu; a file dialog will ask you for
     1469a name for this project; you can change the directory if you wish. We assume
     1470the name “YAG”; the current project will be saved as <span class=SpellE>YAG.gpx</span>
     1471and the first backup file (YAG.bak0.gpx) will also be created and then the
     1472Rietveld refinement will be performed. By default, only the histogram scale
     1473factor (found under Sample Parameters for PWDR <span class=SpellE>garnet.raw</span>:
     1474BANK1 in the GSAS-II data tree) and 3 background coefficients are refined. The
     1475resulting powder pattern</p>
    16141476
    16151477<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16201482src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
    16211483
    1622 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1623 
    16241484<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
    16251485class=SpellE>Rwp</span> ~33%) and details can be found on the console window.
    1626 What appears to be in error includes some structural features (I’d first suspect
    1627 site fractions for the Fe/Al sites) and something about the peak positions
    1628 (lattice parameter &amp; zero point). We can introduce all these parameters
    1629 now.</p>
    1630 
    1631 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1486What appears to be in error includes some structural features (I’d first
     1487suspect site fractions for the Fe/Al sites) and something about the peak
     1488positions (lattice parameter &amp; zero point). We can introduce all these
     1489parameters now.</p>
     1490
     1491<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    16321492style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    16331493style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     
    16421502minor-latin'>Zero.</span></b></p>
    16431503
    1644 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1504<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    16451505style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    16461506style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     
    16551515tab.</p>
    16561516
    1657 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1517<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    16581518style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    16591519style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
     
    16741534minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the
    16751535following new window</p>
    1676 
    1677 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    16781536
    16791537<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16841542src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    16851543
    1686 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1687 
    16881544<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
    16891545style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    16931549minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
    16941550a new window will appear</p>
    1695 
    1696 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    16971551
    16981552<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    17031557src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
    17041558
    1705 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1706 
    17071559<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
    17081560style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    17161568mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    17171569minor-latin'>Constraints</span></b> window.</p>
    1718 
    1719 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    17201570
    17211571<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    17261576src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
    17271577
    1728 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1729 
    17301578<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
    17311579style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    17371585class=SpellE>Uiso</span>.</p>
    17381586
    1739 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1740 
    1741 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1587<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    17421588style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    17431589style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
     
    17671613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    17681614minor-latin'>Constraints</span></b> window should look like</p>
    1769 
    1770 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    17711615
    17721616<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    17771621src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    17781622
    1779 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1780 
    1781 <p class=MsoListParagraphCxSpMiddle>This process set the equivalences/constraints
    1782 for the two Fe/Al sites in the garnet so that refinement of <span class=SpellE>frac</span>
    1783 and <span class=SpellE>Uiso</span> will succeed. GSAS-II constraints will
    1784 correct the site fractions and <span class=SpellE>Uiso</span> values so that
    1785 they conform to the constraints as written. You need not be concerned about
    1786 their starting values beforehand. Also note the way each parameter was named;
    1787 the general form is <b style='mso-bidi-font-weight:normal'><span
    1788 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1789 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
     1623<p class=MsoListParagraphCxSpMiddle>This process set the
     1624equivalences/constraints for the two Fe/Al sites in the garnet so that
     1625refinement of <span class=SpellE>frac</span> and <span class=SpellE>Uiso</span>
     1626will succeed. GSAS-II constraints will correct the site fractions and <span
     1627class=SpellE>Uiso</span> values so that they conform to the constraints as
     1628written. You need not be concerned about their starting values beforehand. Also
     1629note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
     1630normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1631minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
    17901632class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight:
    17911633normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     
    18021644is an optional number (e.g. an atom number).</p>
    18031645
    1804 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1805 
    1806 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1646<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    18071647style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    18081648style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     
    18371677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    18381678minor-latin'>Atoms</span></b> menu; a new window will appear</p>
    1839 
    1840 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    18411679
    18421680<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18481686style='mso-spacerun:yes'> </span></p>
    18491687
    1850 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1851 
    18521688<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
    18531689normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     
    18621698minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
    18631699in the refine column each of these atoms.</p>
    1864 
    1865 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    18661700
    18671701<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18731707style='mso-spacerun:yes'> </span></p>
    18741708
    1875 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1876 
    18771709<p class=MsoNormal>You are now ready for your second Rietveld refinement;
    18781710select Calculate/Refine from the GSAS-II data tree window. There is now a much
    18791711better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that
    18801712looks like</p>
    1881 
    1882 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    18831713
    18841714<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18891719src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    18901720
    1891 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1892 
    18931721<p class=MsoNormal>There appears to be some differences in peak intensities and
    18941722an interesting offset at the low end of the pattern. Let us add the remaining
     
    19001728"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    19011729minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
    1902 
    1903 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19041730
    19051731<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19101736src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    19111737
    1912 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1913 
    19141738<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
    19151739normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     
    19261750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
    19271751for the O atom. Your list should look like</p>
    1928 
    1929 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19301752
    19311753<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19361758src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    19371759
    1938 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1939 
    19401760<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
    19411761third Rietveld refinement; select Calculate/Refine. The resulting fit is</p>
    1942 
    1943 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19441762
    19451763<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19501768src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    19511769
    1952 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1953 
    1954 <p class=MsoNormal><span class=GramE>with</span> a final <span class=SpellE>Rwp</span>
     1770<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
    19551771~8%. There is still an apparent peak offset at the ends of the pattern and
    19561772perhaps some misfit of the peak widths.</p>
     
    19601776Parameters window. Go there and select their Refine? <span class=GramE>flags</span>.
    19611777Next go to Sample Parameters.</p>
    1962 
    1963 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19641778
    19651779<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19701784src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    19711785
    1972 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1973 
    19741786<p class=MsoNormal>Notice that the Histogram scale factor is already being
    19751787refined. Now you will want to refine both Sample X displacement and Sample Y
     
    19771789if the Goniometer radius is correct; enter 700 for that value. Now you can do
    19781790another Rietveld refinement; the fit</p>
    1979 
    1980 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19811791
    19821792<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19871797src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    19881798
    1989 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1990 
    19911799<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
    19921800class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the
    1993 parameters and their respective <span class=SpellE>esds</span>. I’ve passed some
    1994 of my results in below for you to compare.</p>
    1995 
    1996 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1801parameters and their respective <span class=SpellE>esds</span>. I’ve passed
     1802some of my results in below for you to compare.</p>
    19971803
    19981804<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
     
    20031809
    20041810<p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time
    2005 =<span style='mso-spacerun:yes'>    </span>2.704s, <span
    2006 style='mso-spacerun:yes'>   </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>
     1811=<span style='mso-spacerun:yes'>    </span>2.704s,<span
     1812style='mso-spacerun:yes'>    </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>
    20071813
    20081814<p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family:
     
    21401946style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    21411947style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    2142 </span>3.1816<span style='mso-spacerun:yes'>                    
    2143 </span>52.8438<span style='mso-spacerun:yes'>      </span>116.3967<o:p></o:p></span></p>
     1948</span>3.1816<span style='mso-spacerun:yes'>                     </span>52.8438
     1949<span style='mso-spacerun:yes'>     </span>116.3967<o:p></o:p></span></p>
    21441950
    21451951<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    21721978</span>5.438615<o:p></o:p></span></p>
    21731979
    2174 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    2175 
    21761980<p class=MsoNormal>A useful display to examine is given by selecting Covariance
    21771981in the GSAS-II data tree</p>
    2178 
    2179 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    21801982
    21811983<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21861988src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
    21871989style='font-family:"Courier New"'><o:p></o:p></span></p>
    2188 
    2189 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    21901990
    21911991<p class=MsoNormal>This is a graphical rendering of the variance covariance
     
    22002000see white bands in this display: that is the signature of some singularities in
    22012001your refinement. The offending parameter(s) should not be refined
    2202 independently; perhaps a constraint/equivalence is needed.<o:p></o:p></p>
     2002independently; perhaps a constraint/equivalence is needed.</p>
    22032003
    22042004</div>
  • trunk/help/Starting GSAS.htm

    r591 r600  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>2</o:Revision>
    26   <o:TotalTime>25</o:TotalTime>
     25  <o:Revision>3</o:Revision>
     26  <o:TotalTime>27</o:TotalTime>
    2727  <o:Created>2012-05-05T14:50:00Z</o:Created>
    28   <o:LastSaved>2012-05-05T15:36:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-07T20:05:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    3030  <o:Words>295</o:Words>
     
    3636 </o:DocumentProperties>
    3737</xml><![endif]-->
    38 <link rel=dataStoreItem href="Starting%20GSAS_files/item0008.xml"
    39 target="Starting%20GSAS_files/props009.xml">
     38<link rel=dataStoreItem href="Starting%20GSAS_files/item0010.xml"
     39target="Starting%20GSAS_files/props011.xml">
    4040<link rel=themeData href="Starting%20GSAS_files/themedata.thmx">
    4141<link rel=colorSchemeMapping href="Starting%20GSAS_files/colorschememapping.xml">
     
    923923 <o:lock v:ext="edit" aspectratio="t"/>
    924924</v:shapetype><v:shape id="Picture_x0020_3" o:spid="_x0000_i1026" type="#_x0000_t75"
    925  style='width:468pt;height:263.25pt;visibility:visible;mso-wrap-style:square'>
    926  <v:imagedata src="Starting%20GSAS_files/image001.png" o:title=""/>
    927 </v:shape><![endif]--><![if !vml]><img width=624 height=351
     925 style='width:465pt;height:264pt;visibility:visible;mso-wrap-style:square'>
     926 <v:imagedata src="Starting%20GSAS_files/image001.png" o:title="" cropbottom="17070f"
     927  cropleft="36151f"/>
     928</v:shape><![endif]--><![if !vml]><img width=620 height=352
    928929src="Starting%20GSAS_files/image002.jpg" v:shapes="Picture_x0020_3"><![endif]></span></p>
    929930
  • trunk/help/Starting GSAS_files/filelist.xml

    r588 r600  
    11<xml xmlns:o="urn:schemas-microsoft-com:office:office">
    22 <o:MainFile HRef="../Starting%20GSAS.htm"/>
    3  <o:File HRef="item0008.xml"/>
    4  <o:File HRef="props009.xml"/>
     3 <o:File HRef="item0010.xml"/>
     4 <o:File HRef="props011.xml"/>
    55 <o:File HRef="themedata.thmx"/>
    66 <o:File HRef="colorschememapping.xml"/>
Note: See TracChangeset for help on using the changeset viewer.