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<div class="moz-cite-prefix">This is happening with the latest
XCrySDen version?<br>
<br>
If you are perhaps using an older version, I believe versions
before 1.5.60 did not understand the new QE syntax as discussed in
the following posts:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/xcrysden/2014-January/001531.html">http://www.democritos.it/pipermail/xcrysden/2014-January/001531.html</a><br>
<a class="moz-txt-link-freetext" href="http://qe-forge.org/pipermail/pw_forum/2015-June/107132.html">http://qe-forge.org/pipermail/pw_forum/2015-June/107132.html</a><br>
<br>
On 1/18/2016 11:25 AM, Muthu V wrote:<br>
</div>
<blockquote
cite="mid:CAPKCeTLTa5PzODD40TCeAwJW-cgZRcbmz4UrZd_Km-PX3ML7mw@mail.gmail.com"
type="cite">
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<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">Dear all<br>
</div>
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">here i have attached my input
file where i have defined Si-110 surface unit cell. i have
used ibrave =0 and then defined cell_parameters bohr,
initially.<br>
<br>
CELL_PARAMETERS bohr <br>
7.343274350 0.000000000 0.000000000 <br>
0.000000000 7.343274346 0.000000000 <br>
0.000000000 -0.000000000 10.240261020 <br>
<br>
</div>
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">but what i have observed is
that when i changed unit system bohr to angstrom as<br>
CELL_PARAMETERS angstrom<br>
7.343274350 0.000000000 0.000000000 <br>
0.000000000 7.343274346 0.000000000 <br>
0.000000000 -0.000000000 10.240261020 <br>
</div>
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">the bond length is still
unchanged but 1 bohr = 0.5294angstrom so i expect bond
changes in bond length since i change only the unit system and
not the numerical values <br>
<br>
</div>
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">so where is the mistake?<br>
</div>
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">Thank you <br clear="all">
</div>
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<div class="gmail_signature">
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<div dir="ltr"><span
style="background-color:rgb(243,243,243)"><span
style="font-family:georgia,serif"><span
style="color:rgb(0,0,255)"><i><span
style="font-size:12pt;line-height:115%"><b><span
style="color:rgb(0,0,0)">---------------------------------</span><br>
</b></span></i></span><span
style="font-family:comic sans ms,sans-serif"><span
style="color:rgb(0,0,255)"><font size="2"><span
style="line-height:115%"><b><span
style="line-height:115%">
<div class="gmail_default"
style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0);display:inline"><i>Muthu
V</i></div>
</span><span style="line-height:150%"><br>
<div dir="ltr"><span
style="background-color:rgb(243,243,243)"><span
style="font-family:georgia,serif"><span style="font-family:comic sans
ms,sans-serif"><span
style="color:rgb(0,0,255)"><font
size="2"><span
style="line-height:115%"><b><span
style="line-height:150%"><i>
<div
class="gmail_default"
style="font-family:comic
sans
ms,sans-serif;color:rgb(0,0,0);display:inline">
Sri
Paramakalyani
College</div>
<br>
</i></span></b><span
style="line-height:150%"></span></span></font></span></span></span></span><span
style="color:rgb(0,0,0)"><b><span><span
style="background-color:rgb(243,243,243)"><span
style="font-family:georgia,serif"><i><span
style="font-size:12pt;line-height:115%">---------------------------------</span></i></span></span></span></b></span></div>
</span></b></span></font></span></span></span></span></div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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