[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[sdpd] Re: Peak missing! - Solved
<x-html>
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd";>
<html>
<head>
</head>
<body style="background-color: #ffffff;">
<!--~-|**|PrettyHtmlStartT|**|-~-->
<div id="ygrp-mlmsg" style="width:655px; position:relative;">
<div id="ygrp-msg" style="width: 470px; margin:0; padding:0 25px 0 0; float:left; z-index:1;">
<!--~-|**|PrettyHtmlEndT|**|-~-->
<div id="ygrp-text">
<p>Thaks a lot,<br>
I really didn't care about that.<br>
Higor.<br>
<br>
--- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a>, Radovan Cerny <Radovan.Cerny...@<wbr>...> wrote:<br>
><br>
> I think that your problem is in oxygen position. It should be 1/2 1/2 0.<br>
> <br>
> Another typical error.<br>
> <br>
> Measure two times before you cut (a Czech proverb ) ...<br>
> <br>
> <br>
> Best regards<br>
> <br>
> Radovan<br>
> <br>
> higorfav a écrit :<br>
> > The tetragonal space group is the P4mm.<br>
> > The coordenates and the system used was BaTiO3 cubic phase. (Pm-3m)<br>
> > <br>
> > atom x y z<br>
> > Ba 0 0 0<br>
> > Ti 0.5 0.5 0.5 <br>
> > O 0.5 0 0<br>
> > <br>
> > Thanks for the help.<br>
> > Higor.<br>
> > <br>
> > <br>
> > <br>
> > --- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a>, Radovan Cerny <Radovan.Cerny...@<wbr>> wrote:<br>
> > <br>
> >>The problem you had was the wrong choice of the origin with<br>
respect to <br>
> >>the numerical values of the atomic coordinates you had. That's a<br>
> > <br>
> > typical <br>
> > <br>
> >>error in the case of space groups which are tabulated with two<br>
> > <br>
> > different <br>
> > <br>
> >>origins.<br>
> >>That's not the case of Higor. His space group is Pm-3m.<br>
> >>What are the atoms and atomic coordinates you have?<br>
> >><br>
> >>Radovan<br>
> >><br>
> >>Lujun...@EKM a écrit :<br>
> >><br>
> >>>Hi, Higor:<br>
> >>><br>
> >>>i hope i have understood your situation...<br>
> >>>i came across the similar problem. Fortunately, Prof. Gottschalk<br>
> > <br>
> > told me the right way. Please see the Step 1 in the link for details<br>
> > <a href="http://www.physik.uni-augsburg.de/~lujun/.";>http://www.physik.<wbr>uni-augsburg.<wbr>de/~lujun/<wbr>.</a><br>
> > <br>
> >>>Faithfully<br>
> >>>Jun Lu<br>
> >>>---------<wbr>-<br>
> >>>Lst. Prof. Lijie Qiao<br>
> >>>Department of Materials Physics and Chemistry<br>
> >>>University of Science and Technology Beijing<br>
> >>>100083 Beijing<br>
> >>>P.R. China<br>
> >>><a href="http://www.instrument.com.cn/ilog/handsomeland/";>http://www.instrume<wbr>nt.com.cn/<wbr>ilog/handsomelan<wbr>d/</a><br>
> >>><br>
> >>>Lst. Prof. Loidl and Lunkenheimer<br>
> >>>Experimental Physics V<br>
> >>>Center for Electronic Correlations and Magnetism (EKM)<br>
> >>>University of Augsburg<br>
> >>>Universitaetsstr<wbr>. 2<br>
> >>>86159 Augsburg<br>
> >>>Germany<br>
> >>><a href="http://www.physik.uni-augsburg.de/exp5";>http://www.physik.<wbr>uni-augsburg.<wbr>de/exp5</a><br>
> >>> <br>
> >>> ----- Original Message ----- <br>
> >>> From: higorfav <br>
> >>> To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a> <br>
> >>> Sent: Wednesday, October 22, 2008 11:19 AM<br>
> >>> Subject: [sdpd] Peak missing!<br>
> >>><br>
> >>><br>
> >>> Dear all,<br>
> >>> I tried to refine a spectra that teorically should be cubic, but<br>
> > <br>
> > whem<br>
> > <br>
> >>> I started the refinement just one peak (111) is missing on teorical<br>
> >>> fitting, but the phase matchs with the experimental peak.<br>
> >>> Trying tetragonal symmetry, all peaks agree and refinement goes<br>
> > <br>
> > well.<br>
> > <br>
> >>> I tried to change the origin of the system without result.<br>
> >>> The question is:<br>
> >>> Is there something to do in order to fit that missing peak or I<br>
have<br>
> >>> to assume that the symmetry is tretagonal? Does anybody have<br>
> > <br>
> > some ideas?<br>
> > <br>
> >>> Thanks in avance.<br>
> >>> Higor.<br>
> >>><br>
> >>><br>
> >>><br>
> >>> <br>
> >>><br>
> >>>[Non-text portions of this message have been removed]<br>
> >>><br>
> >>><br>
> >>>---------<wbr>---------<wbr>---------<wbr>---------<br>
> >>><br>
> >>>Yahoo! Groups Links<br>
> >>><br>
> >>><br>
> >>><br>
> >><br>
> >><br>
> >>-- <br>
> >>Radovan Cerny<br>
> >>Laboratoire de Cristallographie<br>
> >>24, quai Ernest-Ansermet<br>
> >>CH-1211 Geneva 4, Switzerland<br>
> >>Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08<br>
> >>mailto : Radovan.Cerny...@<br>
> >>URL : <a href="http://www.unige.ch/sciences/crystal/cerny/rcerny.htm";>http://www.unige.<wbr>ch/sciences/<wbr>crystal/cerny/<wbr>rcerny.htm</a><br>
> >><br>
> > <br>
> > <br>
> > <br>
> > <br>
> > ------------<wbr>---------<wbr>---------<wbr>------<br>
> > <br>
> > Yahoo! Groups Links<br>
> > <br>
> > <br>
> > <br>
> <br>
> <br>
> -- <br>
> Radovan Cerny<br>
> Laboratoire de Cristallographie<br>
> 24, quai Ernest-Ansermet<br>
> CH-1211 Geneva 4, Switzerland<br>
> Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08<br>
> mailto : Radovan.Cerny...@<wbr>...<br>
> URL : <a href="http://www.unige.ch/sciences/crystal/cerny/rcerny.htm";>http://www.unige.<wbr>ch/sciences/<wbr>crystal/cerny/<wbr>rcerny.htm</a><br>
><br>
<br>
</p>
</div>
<!--~-|**|PrettyHtmlStart|**|-~-->
<span width="1" style="color: white;">__._,_.___</span>
<!-- Start the section with Message In topic -->
<div id="ygrp-actbar">
<span class="left">
<a href="http://groups.yahoo.com/group/sdpd/message/2249;_ylc=X3oDMTM0ZGI3ZGplBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzIyNTgEc2VjA2Z0cgRzbGsDdnRwYwRzdGltZQMxMjI0Njc5NzMzBHRwY0lkAzIyNDk-";>
Messages in this topic </a> (<span class="bld">9</span>)
</span>
<a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJwYXMybjMxBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzIyNTgEc2VjA2Z0cgRzbGsDcnBseQRzdGltZQMxMjI0Njc5NzMz?act=reply&messageNum=2258";>
<span class="bld">
Reply </span> (via web post)
</a> |
<a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJldmVtcGR0BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA250cGMEc3RpbWUDMTIyNDY3OTczMw--"; class="bld">
Start a new topic </a>
</div>
<!------- Start Nav Bar ------>
<!-- |**|begin egp html banner|**| -->
<div id="ygrp-vitnav">
<a href="http://groups.yahoo.com/group/sdpd/messages;_ylc=X3oDMTJlZTBwMW80BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA21zZ3MEc3RpbWUDMTIyNDY3OTczMw--";>Messages</a>
| <a href="http://groups.yahoo.com/group/sdpd/files;_ylc=X3oDMTJmMmRrcDFjBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2ZpbGVzBHN0aW1lAzEyMjQ2Nzk3MzM-";>Files</a>
| <a href="http://groups.yahoo.com/group/sdpd/photos;_ylc=X3oDMTJlcXBjOW12BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA3Bob3QEc3RpbWUDMTIyNDY3OTczMw--";>Photos</a>
| <a href="http://groups.yahoo.com/group/sdpd/links;_ylc=X3oDMTJmc29qMHI2BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2xpbmtzBHN0aW1lAzEyMjQ2Nzk3MzM-";>Links</a>
| <a href="http://groups.yahoo.com/group/sdpd/database;_ylc=X3oDMTJjZ3Nham03BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2RiBHN0aW1lAzEyMjQ2Nzk3MzM-";>Database</a>
| <a href="http://groups.yahoo.com/group/sdpd/polls;_ylc=X3oDMTJmMjdjYXJoBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA3BvbGxzBHN0aW1lAzEyMjQ2Nzk3MzM-";>Polls</a>
| <a href="http://groups.yahoo.com/group/sdpd/members;_ylc=X3oDMTJlNTVmcGxrBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA21icnMEc3RpbWUDMTIyNDY3OTczMw--";>Members</a>
| <a href="http://groups.yahoo.com/group/sdpd/calendar;_ylc=X3oDMTJkcWJnODc1BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2NhbARzdGltZQMxMjI0Njc5NzMz";>Calendar</a>
</div>
<!-- |**|end egp html banner|**| -->
<div id="ygrp-grft">
</div>
<!-- yahoo logo -->
<!-- |**|begin egp html banner|**| -->
<div id="ygrp-ft">
<a href="http://groups.yahoo.com/;_ylc=X3oDMTJkc3RyMnU2BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2dmcARzdGltZQMxMjI0Njc5NzMz";>
<img src="http://us.i1.yimg.com/us.yimg.com/i/yg/img/logo/ma_grp_160.gif"; height="15" width="106" border="0" alt="Yahoo! Groups"></a> <br>
<a href="http://groups.yahoo.com/group/sdpd/join;_ylc=X3oDMTJma3E5anU2BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA3N0bmdzBHN0aW1lAzEyMjQ2Nzk3MzM-";>Change settings via the Web</a> (Yahoo! ID required) <br>
Change settings via email: <a href="mailto:sdpd-digest...@yahoogroups.com?subject=Email Delivery: Digest">Switch delivery to Daily Digest</a> | <a href = "mailto:sdpd-traditional...@yahoogroups.com?subject=Change Delivery Format: Traditional">Switch format to Traditional</a> <br>
<a href="http://groups.yahoo.com/group/sdpd;_ylc=X3oDMTJkZWE2dGc5BF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2hwZgRzdGltZQMxMjI0Njc5NzMz";>
Visit Your Group
</a> |
<a href="http://docs.yahoo.com/info/terms/";>
Yahoo! Groups Terms of Use </a> |
<a href="mailto:sdpd-unsubscribe...@yahoogroups.com?subject=";>
Unsubscribe </a>
</div> <!-- |**|end egp html banner|**| -->
</div> <!-- ygrp-msg -->
<!-- Sponsor -->
<!-- |**|begin egp html banner|**| -->
<div id="ygrp-sponsor" style="width:160px; float:right; clear:none; margin:0 0 25px 0; background:white;">
<!-- Network content -->
<!-- Start Recommendations -->
<div id="ygrp-reco">
</div>
<!-- End Recommendations -->
<!-- Start vitality -->
<div id="ygrp-vital">
<div id="vithd">Recent Activity</div>
<ul style="list-style-type:none; padding: 0; margin: 2px 0;">
<li style="clear: both;">
<div class="ct" style="float: right;"><span style="display:none"> </span>1</div>
<div class="cat"><a href="http://groups.yahoo.com/group/sdpd/members;_ylc=X3oDMTJmZnNhNWNvBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZtYnJzBHN0aW1lAzEyMjQ2Nzk3MzM-";>New Members</a></div>
</li>
</ul>
<a href="http://groups.yahoo.com/group/sdpd;_ylc=X3oDMTJldWV1NWdiBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZnaHAEc3RpbWUDMTIyNDY3OTczMw--";>
Visit Your Group </a>
</div>
<!-- Network content -->
<div id="nc">
<div class="ad">
<div id="hd1">Yahoo! Finance</div>
<p><a href="http://us.ard.yahoo.com/SIG=13oge5tl3/M=493064.12016257.12445664.8674578/D=groups/S=1705083412:NC/Y=YAHOO/EXP=1224686933/L=/B=DlNiBkLaX.4-/J=1224679733442558/A=4507179/R=0/SIG=12de4rskk/*http://us.rd.yahoo.com/evt=50284/*http://finance.yahoo.com/personal-finance";>It's Now Personal</a></p>
<p>Guides, news,</p>
<p>advice & more.</p> </div>
<div class="ad">
<div id="hd1">Find helpful tips</div>
<p><a href="http://us.ard.yahoo.com/SIG=13o2rl77k/M=493064.12016258.12582637.8674578/D=groups/S=1705083412:NC/Y=YAHOO/EXP=1224686933/L=/B=D1NiBkLaX.4-/J=1224679733442558/A=5191954/R=0/SIG=112mhte3e/*http://www.ygroupsblog.com/blog/";>for Moderators</a></p>
<p>on the Yahoo!</p>
<p>Groups team blog.</p> </div>
<div class="ad">
<div id="hd1">Yahoo! Groups</div>
<p><a href="http://us.ard.yahoo.com/SIG=13o8mfuqj/M=493064.12662709.12980595.8674578/D=groups/S=1705083412:NC/Y=YAHOO/EXP=1224686933/L=/B=EFNiBkLaX.4-/J=1224679733442558/A=5349286/R=0/SIG=11ks6tatn/*http://advision.webevents.yahoo.com/HealthyLiving/";>Discover healthy</a></p>
<p>living groups and</p>
<p>live a full life.</p> </div>
</div>
</div> <!-- |**|end egp html banner|**| -->
<div style="clear:both; color: #FFF; font-size:1px;">.</div>
</div> <img src="http://geo.yahoo.com/serv?s=97359714/grpId=1052548/grpspId=1705083412/msgId=2258/stime=1224679733/nc1=4507179/nc2=5191954/nc3=5349286"; width="1" height="1"> <br>
<span style="color: white;">__,_._,___</span>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</body>
<!--~-|**|PrettyHtmlStart|**|-~-->
<head>
<style type="text/css">
<!--
#ygrp-mkp{
border: 1px solid #d8d8d8;
font-family: Arial;
margin: 14px 0px;
padding: 0px 14px;
}
#ygrp-mkp hr{
border: 1px solid #d8d8d8;
}
#ygrp-mkp #hd{
color: #628c2a;
font-size: 85%;
font-weight: bold;
line-height: 122%;
margin: 10px 0px;
}
#ygrp-mkp #ads{
margin-bottom: 10px;
}
#ygrp-mkp .ad{
padding: 0 0;
}
#ygrp-mkp .ad a{
color: #0000ff;
text-decoration: none;
}
-->
</style>
</head>
<head>
<style type="text/css">
<!--
#ygrp-sponsor #ygrp-lc{
font-family: Arial;
}
#ygrp-sponsor #ygrp-lc #hd{
margin: 10px 0px;
font-weight: bold;
font-size: 78%;
line-height: 122%;
}
#ygrp-sponsor #ygrp-lc .ad{
margin-bottom: 10px;
padding: 0 0;
}
-->
</style>
</head>
<head>
<style type="text/css">
<!--
#ygrp-mlmsg {font-size:13px; font-family: arial,helvetica,clean,sans-serif;*font-size:small;*font:x-small;}
#ygrp-mlmsg table {font-size:inherit;font:100%;}
#ygrp-mlmsg select, input, textarea {font:99% arial,helvetica,clean,sans-serif;}
#ygrp-mlmsg pre, code {font:115% monospace;*font-size:100%;}
#ygrp-mlmsg * {line-height:1.22em;}
#ygrp-text{
font-family: Georgia;
}
#ygrp-text p{
margin: 0 0 1em 0;
}
#ygrp-tpmsgs{
font-family: Arial;
clear: both;
}
#ygrp-vitnav{
padding-top: 10px;
font-family: Verdana;
font-size: 77%;
margin: 0;
}
#ygrp-vitnav a{
padding: 0 1px;
}
#ygrp-actbar{
clear: both;
margin: 25px 0;
white-space:nowrap;
color: #666;
text-align: right;
}
#ygrp-actbar .left{
float: left;
white-space:nowrap;
}
.bld{font-weight:bold;}
#ygrp-grft{
font-family: Verdana;
font-size: 77%;
padding: 15px 0;
}
#ygrp-ft{
font-family: verdana;
font-size: 77%;
border-top: 1px solid #666;
padding: 5px 0;
}
#ygrp-mlmsg #logo{
padding-bottom: 10px;
}
#ygrp-reco {
margin-bottom: 20px;
padding: 0px;
}
#ygrp-reco #reco-head {
font-weight: bold;
color: #ff7900;
}
#reco-grpname{
font-weight: bold;
margin-top: 10px;
}
#reco-category{
font-size: 77%;
}
#reco-desc{
font-size: 77%;
}
#ygrp-vital{
background-color: #e0ecee;
margin-bottom: 20px;
padding: 2px 0 8px 8px;
}
#ygrp-vital #vithd{
font-size: 77%;
font-family: Verdana;
font-weight: bold;
color: #333;
text-transform: uppercase;
}
#ygrp-vital ul{
padding: 0;
margin: 2px 0;
}
#ygrp-vital ul li{
list-style-type: none;
clear: both;
border: 1px solid #e0ecee;
}
#ygrp-vital ul li .ct{
font-weight: bold;
color: #ff7900;
float: right;
width: 2em;
text-align:right;
padding-right: .5em;
}
#ygrp-vital ul li .cat{
font-weight: bold;
}
#ygrp-vital a{
text-decoration: none;
}
#ygrp-vital a:hover{
text-decoration: underline;
}
#ygrp-sponsor #hd{
color: #999;
font-size: 77%;
}
#ygrp-sponsor #ov{
padding: 6px 13px;
background-color: #e0ecee;
margin-bottom: 20px;
}
#ygrp-sponsor #ov ul{
padding: 0 0 0 8px;
margin: 0;
}
#ygrp-sponsor #ov li{
list-style-type: square;
padding: 6px 0;
font-size: 77%;
}
#ygrp-sponsor #ov li a{
text-decoration: none;
font-size: 130%;
}
#ygrp-sponsor #nc{
background-color: #eee;
margin-bottom: 20px;
padding: 0 8px;
}
#ygrp-sponsor .ad{
padding: 8px 0;
}
#ygrp-sponsor .ad #hd1{
font-family: Arial;
font-weight: bold;
color: #628c2a;
font-size: 100%;
line-height: 122%;
}
#ygrp-sponsor .ad a{
text-decoration: none;
}
#ygrp-sponsor .ad a:hover{
text-decoration: underline;
}
#ygrp-sponsor .ad p{
margin: 0;
}
o{font-size: 0; }
.MsoNormal{
margin: 0 0 0 0;
}
#ygrp-text tt{
font-size: 120%;
}
blockquote{margin: 0 0 0 4px;}
.replbq{margin:4}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html><!--End group email -->
</x-html>