hi ,<br>If your problem is solved then it is good, otherwise use the following co-ordinates<br><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="ProgId" content="Word.Document"><meta name="Generator" content="Microsoft Word 12"><meta name="Originator" content="Microsoft Word 12"><link rel="File-List" href="file:///C:%5CUsers%5Cravi%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml"><link rel="themeData" href="file:///C:%5CUsers%5Cravi%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx"><link rel="colorSchemeMapping" href="file:///C:%5CUsers%5Cravi%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml"><style>
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<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;">coordinates --> atmoic positions{bohr}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;">Ti<span style=""> </span>0.00000000000000<span style=""> </span>3.21920458635140<span style=""> </span>2.21041264840500</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;">Ti<span style="">
</span>2.78791295220304<span style="">
</span>1.60960229317570<span style="">
</span>6.63123794521501</span></p>
and if you want cell vectors also then these are,<br><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="ProgId" content="Word.Document"><meta name="Generator" content="Microsoft Word 12"><meta name="Originator" content="Microsoft Word 12"><link rel="File-List" href="file:///C:%5CUsers%5Cravi%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml"><link rel="themeData" href="file:///C:%5CUsers%5Cravi%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx"><link rel="colorSchemeMapping" href="file:///C:%5CUsers%5Cravi%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml"><style>
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<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;">cell vectors</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;"><span style=""> </span>5.57582590440609<span style="">
</span>0.00000000000000<span style="">
</span>0.00000000000000</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;"><span style=""> </span>-2.78791295220304<span style="">
</span>4.82880688029501<span style="">
</span>0.00000000000000</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 10pt; font-family: "Lucida Console"; color: black;"><span style="">
</span>0.00000000000000<span style="">
</span>0.00000000000000<span style="">
</span>8.84165059362001</span></p>
<br>Gud luck,<br>Dev Sharma<br><br><div class="gmail_quote">On Wed, Sep 2, 2009 at 7:36 PM, Bertrand SITAMTZE <span dir="ltr"><<a href="mailto:siyouber@yahoo.fr">siyouber@yahoo.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
<br>Dear all,<br><br>Titanium belongs to the
hexagonal P6<sub>3</sub>/mmc
(n° 194) space group. I would like somebody to confirm that my attached <br>input section concerning the bravais lattice and specially the atomic positions are good.<br><br>&SYSTEM<br>ibrav=4<br>celldm(1)=5.576203<br>
celldm(3)=1.587874<br>nat=2<br>ntyp=1<br>ecutwfc=40.0<br>/<br>&ELECTRONS<br>diagonalization='cg'<br>/<br>ATOMIC_SPECIES<br>Ti 47.867 Ti.pw91-nsp-van.UPF<br>ATOMIC_POSITIONS<br>Ti 0.3333 0.6666 0.2500<br>Ti 0.6666 0.3333 0.7500<br>
K_POINTS automatic<br>8 8 4 0 0 0<br><br><br>Best regards<br><br>*********************<br>Bertrand SITAMTZE<br>PhD student<br>Department of Physics<br>University of Yaoundé I-Cameroon<br>***********************<br><br></td>
</tr></tbody></table><br>
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