<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
Hello, </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
I have synchrotron PDF data. F(Q) was obtained by calibrating using GSAS II. The initial run with a weight of 0.01 for the X-ray reciprocal block seems to give me a huge Chi2 (0.1222E+5). This doesn't seem reasonable. I was wondering if you might be able
with this. Here is the .dat file I am using - </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span>TITLE :: Na2SnO3<br>
</span>
<div>MATERIAL :: Na2SnO3<br>
</div>
<div>PHASE :: C2c<br>
</div>
<div>TEMPERATURE :: RT<br>
</div>
<div>PRESSURE :: RP<br>
</div>
<div>DATA_NOTE :: First<br>
</div>
<div>RMC_NOTE :: tutorial example: not necessarily the best fit!<br>
</div>
<div>INVESTIGATOR :: Arun<br>
</div>
<div><br>
</div>
<div>NUMBER_DENSITY :: 0.070712 Angstrom^(-3)<br>
</div>
<div>MAXIMUM_MOVES :: 0.02 0.02 0.02 Angstrom<br>
</div>
<div>R_SPACING :: 0.0200 Angstrom<br>
</div>
<div>PRINT_PERIOD :: 1000<br>
</div>
<div>TIME_LIMIT :: 0.0 MINUTES<br>
</div>
<div>SAVE_PERIOD :: 0.0 MINUTES<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>ATOMS :: Na Sn O<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>FIXED_COORDINATION_CONSTRAINTS :: 2<br>
</div>
<div> > CSTR1 :: 1 3 1.9 2.9 6 1.0 0.00001<br>
</div>
<div> > CSTR2 :: 2 3 1.9 2.6 6 1.0 0.00001<br>
</div>
<div> <br>
</div>
<div>DISTANCE_WINDOW ::<br>
</div>
<div> > MNDIST :: 3.1 3.1 1.9 3.3 1.9 2.8<br>
</div>
<div> > MXDIST :: 4.0 4.0 2.8 4.0 2.5 4.0 <br>
</div>
<div><br>
</div>
<div>INPUT_CONFIGURATION_FORMAT :: rmc6f<br>
</div>
<div>SAVE_CONFIGURATION_FORMAT :: rmc6f<br>
</div>
<div><br>
</div>
<div> <br>
</div>
<div>IGNORE_HISTORY_FILE ::<br>
</div>
<div><br>
</div>
<div>FLAGS ::<br>
</div>
<div> > NO_MOVEOUT<br>
</div>
<div> > NO_SAVE_CONFIGURATIONS<br>
</div>
<div> > NO_RESOLUTION_CONVOLUTION<br>
</div>
<div><br>
</div>
<div>XRAY_RECIPROCAL_SPACE_DATA ::<br>
</div>
<div> > FILENAME :: Na2PrO3.fq<br>
</div>
<div> > DATA_TYPE :: F(Q)<br>
</div>
<div> > FIT_TYPE :: F(Q)<br>
</div>
<div> > CONVOLVE ::<br>
</div>
<div> > FITTED_SCALE<br>
</div>
<div> > RECIPROCAL_SPACE_FIT :: 100 2850 1<br>
</div>
<div> > RECIPROCAL_SPACE_PARAMETERS :: 100 2850 0.01<br>
</div>
<div><br>
</div>
<div> <br>
</div>
<div>END ::<br>
</div>
<div><br>
</div>
<div>Cheers</div>
<div>Arun </div>
<span></span><br>
</div>
</body>
</html>