<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;} .ms-cui-menu {background-color:#ffffff;border:1px rgb(166, 166, 166) solid;font-family:'Segoe UI','Segoe WP','Segoe UI WPC',Tahoma,Arial,sans-serif;font-size:10pt;color:rgb(51, 51, 51);} .ms-cui-menusection-title {display:none;} .ms-cui-ctl {vertical-align:text-top;text-decoration:none;color:rgb(51, 51, 51);} .ms-cui-ctl-on {background-color:rgb(205, 230, 247);opacity: 0.8;} .ms-cui-img-cont-float {display:inline-block;margin-top:2px} .ms-cui-smenu-inner {padding-top:0px;} .ms-owa-paste-option-icon {margin: 0px 6px 0px 6px;vertical-align:middle!important;padding-bottom: 2px;display:inline-block;} .ms-rtePasteFlyout-option:hover {background-color:rgb(205, 230, 247) !important;opacity:1 !important;} .ms-rtePasteFlyout-option {padding:8px 4px 8px 4px;outline:none;} .ms-cui-menusection {float:left; width:85px;height:24px;overflow:hidden}.wf {speak:none; font-weight:normal; font-variant:normal; text-transform:none; -webkit-font-smoothing:antialiased; vertical-align:middle; display:inline-block;}.wf-family-owa {font-family:'o365Icons'}@font-face { font-family:'o365IconsIE8'; src:url('https://r4.res.outlook.com/owa/prem/16.0.326.10/resources/styles/office365icons.ie8.eot?#iefix') format('embedded-opentype'), url('https://r4.res.outlook.com/owa/prem/16.0.326.10/resources/styles/office365icons.ie8.woff') format('woff'), url('https://r4.res.outlook.com/owa/prem/16.0.326.10/resources/styles/office365icons.ie8.ttf') format('truetype'); font-weight:normal; font-style:normal;}@font-face { font-family:'o365IconsMouse'; src:url('https://r4.res.outlook.com/owa/prem/16.0.326.10/resources/styles/office365icons.mouse.eot?#iefix') format('embedded-opentype'), url('https://r4.res.outlook.com/owa/prem/16.0.326.10/resources/styles/office365icons.mouse.woff') format('woff'), url('https://r4.res.outlook.com/owa/prem/16.0.326.10/resources/styles/office365icons.mouse.ttf') format('truetype'); font-weight:normal; font-style:normal;}.wf-family-owa {font-family:'o365IconsMouse'}.ie8 .wf-family-owa {font-family:'o365IconsIE8'}.ie8 .wf-owa-play-large:before {content:'\e254';}.notIE8 .wf-owa-play-large:before {content:'\e054';}.ie8 .wf-owa-play-large {color:#FFFFFF/*$WFWhiteColor*/;}.notIE8 .wf-owa-play-large {border-color:#FFFFFF/*$WFWhiteColor*/; width:1.4em; height:1.4em; border-width:.1em; border-style:solid; border-radius:.8em; text-align:center; box-sizing:border-box; -moz-box-sizing:border-box; padding:0.1em; color:#FFFFFF/*$WFWhiteColor*/;}.ie8 .wf-size-play-large {width:40px; height:40px; font-size:30px}.notIE8 .wf-size-play-large {width:40px; height:40px; font-size:30px}.notIE8 .wf-owa-triangle-down-small:before {content:'\e052';}.ie8 .wf-owa-triangle-down-small:before { content:'\e052';}.ie8 .wf-owa-triangle-down-small {color:#666666/*$WFGreyColor*/;}.wf-size-x20 {font-size: 20px!important;}--></style>
</head>
<body dir="ltr" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>You should look at the case.struct, there should be two atoms at the same place, for example;</p>
<p>Fe has two atoms in the conventional cell, 000 .5.5.5, but if you put these two atoms and also put the cell as body center then the atom at 000 will be repeated at .5.5.5 and viceversa<br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de sikandar azam <sikandar_hu@yahoo.com><br>
<b>Enviado:</b> jueves, 31 de julio de 2014 04:20 a.m.<br>
<b>Para:</b> Wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] (no subject)</font>
<div> </div>
</div>
<div>
<div style="color:#000; background-color:#fff; font-family:times new roman,new york,times,serif; font-size:18pt">
<div class="" style="">Dear All</div>
<div class="" style="">PLease help regarding this problem</div>
<div class="" style="">> sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 coincide.</div>
<div class="" style="">Error: duplicated atoms found! Atoms #1 and #3 coincide.</div>
<div class="" style="">diff: Sr.outputsgroup: No such file or directory</div>
<div class="" style="">diff: Sr.outputsgroup1: No such file or directory</div>
<div class="" style="">Error: duplicated atoms found! Atoms #1 and #3 coincide.</div>
<div class="" style="">0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w</div>
<div class="" style="">error: command /software/wien2k-13.1/wien2k/sgroup -wi Sr.struct -wo Sr.struct_sgroup -set-TOL=0.00001 failed</div>
<div class="" style=""><br class="" style="">
</div>
<div class="" style="">with best regards</div>
<div class="" style="">sikander</div>
<div class="" style=""><br class="" style="">
</div>
</div>
</div>
</div>
</body>
</html>