<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>use Cryscon software.</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;">best wishes</div><div><br></div> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> GHOSH Suddhasattwa <ssghosh@igcar.gov.in><br> <b><span style="font-weight: bold;">To:</span></b> 'A Mailing list for WIEN2k users' <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, 6 February 2014 11:59 AM<br> <b><span style="font-weight:
bold;">Subject:</span></b> Re: [Wien] showing rhombohedral in hexagonal symmetry<br> </font> </div> <div class="y_msg_container"><br><meta http-equiv="x-dns-prefetch-control" content="off"><div id="yiv422120211">
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<div class="yiv422120211MsoNormal"><span style="font-size:11.0pt;">Please use Bilbao
crystallographic server suite of programs for transforming your structure to
hexagonal setting. </span></div>
<div class="yiv422120211MsoNormal"><span style="font-size:11.0pt;"> </span></div>
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<div class="yiv422120211MsoNormal"><b><span style="font-size: 10pt; font-family: Tahoma, sans-serif;">From:</span></b><span style="font-size: 10pt; font-family: Tahoma, sans-serif;"> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>negin
kamali<br>
<b>Sent:</b> Thursday, February 06, 2014 11:50 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] showing rhombohedral in hexagonal symmetry</span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;">Dear Wien2K Users,</span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;">I want to run the <span class="yiv422120211mark">sm</span>-element in hexagonal
symmetry. Sm-element is a <span class="yiv422120211mark">rhombohedral</span> structure with
166(R-3m space group) and a=8.966A and alpha=23.13 and the atomic position are
(0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9).</span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;">I know, In WIEN2K, when we want to run <span class="yiv422120211mark">rhombohedral</span>
structure, we must to change the lattice constant to hexagonal which is in <span class="yiv422120211mark">sm</span> case a=b=3.621 and c=26.25 A (aphlfa=beta=90 and
gamma=120), but i could not determine the positions in hexagonal axes.As you know
in crystallography the R-3m space group has two sub-state first r-axes an
second h-axes.</span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;">So, i want to know;</span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;">First: how the number of atoms are changed in this conversion
(from <span class="yiv422120211mark">rhombohedral</span> to hexagonal symmetry)? (it
means, is it necessary to change number of atom when i want to convert a <span class="yiv422120211mark">rhombohedral</span> symmetry to hexagonal) Second: What are the
atomic positions in h-axes?</span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;"> </span></div>
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<div class="yiv422120211MsoNormal" style="background:white;"><span style="font-size:14.0pt;color:black;"> </span></div>
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