Changeset 1728 for Tutorials/CFjadarite


Ignore:
Timestamp:
Mar 17, 2015 12:57:26 PM (8 years ago)
Author:
vondreele
Message:

revise jadarite charge flipping tutorial

Location:
Tutorials/CFjadarite
Files:
18 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/CFjadarite/Charge Flipping in GSAS.htm

    r1718 r1728  
    2323  <o:Author>vondreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>6</o:Revision>
    26   <o:TotalTime>15</o:TotalTime>
     25  <o:Revision>7</o:Revision>
     26  <o:TotalTime>127</o:TotalTime>
    2727  <o:Created>2014-07-21T14:56:00Z</o:Created>
    28   <o:LastSaved>2015-03-16T20:57:00Z</o:LastSaved>
     28  <o:LastSaved>2015-03-17T17:47:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>2237</o:Words>
    31   <o:Characters>12754</o:Characters>
     30  <o:Words>2225</o:Words>
     31  <o:Characters>12684</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    33   <o:Lines>106</o:Lines>
     33  <o:Lines>105</o:Lines>
    3434  <o:Paragraphs>29</o:Paragraphs>
    35   <o:CharactersWithSpaces>14962</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>14880</o:CharactersWithSpaces>
    3636  <o:Version>15.00</o:Version>
    3737 </o:DocumentProperties>
    … …  
    646646        {font-family:"Cambria Math";
    647647        panose-1:2 4 5 3 5 4 6 3 2 4;
    648         mso-font-charset:1;
     648        mso-font-charset:0;
    649649        mso-generic-font-family:roman;
    650         mso-font-format:other;
    651650        mso-font-pitch:variable;
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     651        mso-font-signature:-536870145 1107305727 0 0 415 0;}
    653652@font-face
    654653        {font-family:Calibri;
    … …  
    15521551<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
    15531552of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
    1554 diffraction data via charge flipping. This structure was originally solved by
    1555 Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
    1556 
    1557 <p class=MsoNormal>If you have not done so already, <a
    1558 href="Starting%20GSAS.htm">start GSAS-II</a> and open the GSAS-II project file
    1559 (I called it <span class=SpellE>jadarite.gpx</span>) you saved from the second
    1560 part of the <a href="Fit%20Peaks.htm#kryptonite_peak_fit">peak fitting-indexing
    1561 exercise</a>. If you didn’t do that exercise, do it now.</p>
     1553diffraction data via charge flipping. This structure was originally solved by Pam
     1554Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
     1555
     1556<p class=MsoNormal>If you have not done so already, start GSAS-II and open the
     1557GSAS-II project file (I called it <span class=SpellE>jadarite.gpx</span>) you
     1558saved from the second part of the peak fitting-indexing exercise. If you didn’t
     1559do that exercise, do it now.</p>
    15621560
    15631561<h2>Step 1. Setup for Pawley refinement</h2>
    … …  
    16541652 <o:lock v:ext="edit" aspectratio="t"/>
    16551653</v:shapetype><v:shape id="_x0000_i1047" type="#_x0000_t75" style='width:542.25pt;
    1656  height:356.25pt;visibility:visible;mso-wrap-style:square'>
     1654 height:375pt;visibility:visible;mso-wrap-style:square'>
    16571655 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/>
    1658 </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
     1656</v:shape><![endif]--><![if !vml]><img width=723 height=500
    16591657src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
    16601658
    … …  
    16711669 height:252pt;visibility:visible;mso-wrap-style:square'>
    16721670 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/>
    1673 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
     1671</v:shape><![endif]--><![if !vml]><img width=346 height=336
    16741672src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    16751673
    … …  
    16821680<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    16831681 id="Picture_x0020_25" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;
    1684  height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1682 height:375pt;visibility:visible;mso-wrap-style:square'>
    16851683 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/>
    1686 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=535
     1684</v:shape><![endif]--><![if !vml]><img width=479 height=500
    16871685src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    16881686
    … …  
    17171715 height:225pt;visibility:visible;mso-wrap-style:square'>
    17181716 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/>
    1719 </v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300
     1717</v:shape><![endif]--><![if !vml]><img width=500 height=300
    17201718src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    17211719
    … …  
    17391737
    17401738<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1741  id="Picture_x0020_5" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
     1739 id="Picture_x0020_26" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
    17421740 height:450pt;visibility:visible;mso-wrap-style:square'>
    17431741 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
    1744 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1745 src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1742</v:shape><![endif]--><![if !vml]><img width=700 height=600
     1743src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    17461744
    17471745<p class=MsoNormal>It is evident from examining the plot that improvement can
    … …  
    17771775
    17781776<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1779  id="Picture_x0020_8" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
     1777 id="Picture_x0020_27" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    17801778 height:450pt;visibility:visible;mso-wrap-style:square'>
    17811779 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
    1782 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1783 src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1780</v:shape><![endif]--><![if !vml]><img width=700 height=600
     1781src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    17841782
    17851783<p class=MsoNormal>This may be good enough to try charge flipping.</p>
    … …  
    18621860 height:225pt;visibility:visible;mso-wrap-style:square'>
    18631861 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/>
    1864 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
     1862</v:shape><![endif]--><![if !vml]><img width=450 height=300
    18651863src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    18661864
    … …  
    18721870 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image015.png" o:title=""
    18731871  croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/>
    1874 </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=386
     1872</v:shape><![endif]--><![if !vml]><img width=451 height=386
    18751873src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    18761874
    … …  
    19451943
    19461944<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1947  id="Picture_x0020_9" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:337.5pt;
    1948  height:379.5pt;visibility:visible;mso-wrap-style:square'>
     1945 id="Picture_x0020_28" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:375pt;
     1946 height:369.75pt;visibility:visible;mso-wrap-style:square'>
    19491947 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/>
    1950 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506
    1951 src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1948</v:shape><![endif]--><![if !vml]><img width=500 height=493
     1949src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    19521950
    19531951<p class=MsoNormal>These are now ready to turn into atoms. Do <b
    … …  
    19571955selected positions and the <b style='mso-bidi-font-weight:normal'><span
    19581956style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1959 mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
     1957mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 14 new H
    19601958atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
    1961 so 13 atoms should correspond to all but the Li &amp; H atoms.</p>
     1959so 14 atoms should correspond to all but the H atoms.</p>
    19621960
    19631961<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    19661964 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image019.png" o:title=""
    19671965  croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
    1968 </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389
     1966</v:shape><![endif]--><![if !vml]><img width=451 height=389
    19691967src="Charge%20Flipping%20in%20GSAS_files/image020.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>
    19701968
    19711969<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1972  id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    1973  height:292.5pt;visibility:visible;mso-wrap-style:square'>
     1970 id="Picture_x0020_29" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:532.5pt;
     1971 height:306pt;visibility:visible;mso-wrap-style:square'>
    19741972 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/>
    1975 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390
    1976 src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1973</v:shape><![endif]--><![if !vml]><img width=710 height=408
     1974src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    19771975
    19781976<p class=MsoNormal>The atom names indicate the peak magnitude to aid
    … …  
    20001998
    20011999<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2002  id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    2003  height:295.5pt;visibility:visible;mso-wrap-style:square'>
     2000 id="Picture_x0020_30" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:450pt;
     2001 height:300pt;visibility:visible;mso-wrap-style:square'>
    20042002 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/>
    2005 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394
    2006 src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     2003</v:shape><![endif]--><![if !vml]><img width=600 height=400
     2004src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    20072005
    20082006<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
    … …  
    20412039"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    20422040</span></span></span><![endif]>And so on until each atom is identified. NB: the
    2043 Na atom will be relatively isolated.</p>
     2041Na &amp; Li (if seen) atoms will be relatively isolated.</p>
    20442042
    20452043<p class=MsoNormal>When I finished my structure looked like</p>
    … …  
    20502048 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image025.png" o:title=""
    20512049  croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/>
    2052 </v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576
     2050</v:shape><![endif]--><![if !vml]><img width=702 height=576
    20532051src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p>
    20542052
    … …  
    20602058 height:290.25pt;visibility:visible;mso-wrap-style:square'>
    20612059 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/>
    2062 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387
     2060</v:shape><![endif]--><![if !vml]><img width=700 height=387
    20632061src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
    20642062
    … …  
    20892087 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image029.png" o:title=""
    20902088  croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/>
    2091 </v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531
     2089</v:shape><![endif]--><![if !vml]><img width=701 height=531
    20922090src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
    20932091
    … …  
    21562154
    21572155<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2158  id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    2159  height:450pt;visibility:visible;mso-wrap-style:square'>
     2156 id="Picture_x0020_32" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
     2157 height:383.25pt;visibility:visible;mso-wrap-style:square'>
    21602158 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/>
    2161 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2162 src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     2159</v:shape><![endif]--><![if !vml]><img width=700 height=511
     2160src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
    21632161
    21642162<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
    … …  
    21842182 height:225pt;visibility:visible;mso-wrap-style:square'>
    21852183 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/>
    2186 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
     2184</v:shape><![endif]--><![if !vml]><img width=700 height=300
    21872185src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    21882186
    … …  
    22532251mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    22542252tab window. The map will be computed via fast Fourier techniques and is very
    2255 fast. A few lines summarizing the map is printed on the console, the structure plot
    2256 may show a single green dot somewhere (it could be hidden beneath an atom!),
    2257 this is the highest point in the map.</p>
     2253fast. A few lines summarizing the map is printed on the console, the structure
     2254plot may show a single green dot somewhere (it could be hidden beneath an
     2255atom!), this is the highest point in the map.</p>
    22582256
    22592257<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    … …  
    22712269 height:337.5pt;visibility:visible;mso-wrap-style:square'>
    22722270 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/>
    2273 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450
     2271</v:shape><![endif]--><![if !vml]><img width=366 height=450
    22742272src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    22752273
    … …  
    22792277 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image037.png" o:title=""
    22802278  croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/>
    2281 </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399
     2279</v:shape><![endif]--><![if !vml]><img width=466 height=399
    22822280src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
    22832281
    … …  
    23072305</span></span></span><![endif]>Using the mouse, position the multicolored cross
    23082306directly in the center of one of the presumed Li atom peaks. Rotate the drawing
    2309 around with the left mouse button and shift the cross with the right mouse button.
    2310 You can zoom in using the roll wheel on the mouse (or else use the <b
     2307around with the left mouse button and shift the cross with the right mouse
     2308button. You can zoom in using the roll wheel on the mouse (or else use the <b
    23112309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23122310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
    … …  
    23212319 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image039.png" o:title=""
    23222320  cropbottom="13787f" cropleft="10923f" cropright="20900f"/>
    2323 </v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403
     2321</v:shape><![endif]--><![if !vml]><img width=467 height=403
    23242322src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
    23252323
    … …  
    23502348 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image041.png" o:title=""
    23512349  croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/>
    2352 </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396
     2350</v:shape><![endif]--><![if !vml]><img width=464 height=396
    23532351src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
    23542352
    … …  
    23572355 height:225pt;visibility:visible;mso-wrap-style:square'>
    23582356 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/>
    2359 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
     2357</v:shape><![endif]--><![if !vml]><img width=700 height=300
    23602358src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    23612359
    … …  
    23682366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23692367mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    2370 GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to ~11.3%.
    2371 Next set all <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2368GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
     2369~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
     2370style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2371mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
     2372style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2373mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
     2374and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
    23722375"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2373 minor-latin'>refine</span></b> flags to <b style='mso-bidi-font-weight:normal'><span
    2374 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2375 mso-hansi-theme-font:minor-latin'>XU</span></b> and repeat <b style='mso-bidi-font-weight:
    2376 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2377 minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. My
    2378 residual is now <span class=SpellE>Rwp</span> ~10.8%. Maybe we can find the
    2379 H-atom.</p>
     2376minor-latin'>Calculate/Refine</span></b>. My residual is now <span
     2377class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
    23802378
    23812379<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
    … …  
    23962394 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
    23972395  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
    2398 </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403
     2396</v:shape><![endif]--><![if !vml]><img width=464 height=403
    23992397src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
    24002398
    … …  
    24122410already but this step changes the name from <b style='mso-bidi-font-weight:
    24132411normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2414 minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the
    2415 Calculate/Refine without varying any of the H-atom parameters; my final <span
    2416 class=SpellE>Rwp</span> = 10.69% (you don’t get much improvement for adding an
    2417 H-atom to an oxide structure).</p>
     2412minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the <b
     2413style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
     2415without varying any of the H-atom parameters; my final <span class=SpellE>Rwp</span>
     2416= 10.69% (you don’t get much improvement for adding an H-atom to an oxide
     2417structure).</p>
    24182418
    24192419</div>

  • Tutorials/CFjadarite/Charge Flipping in GSAS_files/props053.xml

    r1718 r1728  
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