<div>I have read the former maillist and I can get the struct in rhombohedral lattice.</div>
<div>But I want to get the struct in hexagonal setting which is 3 times as large as the R settings, because it is difficiult to make supercell for R lattice.</div>
<div> </div>
<div>I have converted it to H lattice and got the positions, but I don't know how to generate the structure in wien2k.</div>
<div> </div>
<div>I tried to input all the positions and chose P (or H,R) but it found the wrong spacegroup.</div>
<div>Can you give me some suggestions? Thanks!<br><br> </div>
<div><span class="gmail_quote">2007/1/18, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">It is documented (and discussed several times) that for rhombohedral<br>groups (R...), which have both, a rhombohedral and a hexagonal setting,
<br>you have to specify the hexagonal lattice parameters, but the<br>rhombohedral coordinates. There is even a tool hex2rhomb which helps<br>you. See UG.<br><br>ARIN CHURCH schrieb:<br>> Dear wien users,<br>> I have a structure which is hexagonal with spacegroup R-3C(167).
<br>> However, when I input structure in StructGen,<br>> I found it generate struct according to R-3C rhombohedral axes, for<br>> example, the wyckoff position of (x, 0, 1/4)<br>> should be 18e and (x, y, z) be 36f in hexagonal axes, but it just
<br>> generates 12f positions. then I can't get the proper struct.<br>> How to deal with this? Is it a bug of wien2k? Thanks in advance.(my<br>> wien2k version is wien2k_06.3)<br>><br>><br>><br>>
<br>><br>><br>> Arin<br>><br>><br>> ------------------------------------------------------------------------<br>><br>> _______________________________________________<br>> Wien mailing list<br>>
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<br>--<br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
<br>Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:<br><a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------
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