<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div><span id="misspell-0" class="">Dear Wien</span>2K Users,</div><div>I want to run the <span id="misspell-1" class="mark">sm</span>-<span id="misspell-2" class="">element</span> in hexagonal symmetry. Sm-element is a <span id="misspell-2" class="mark">rhombohedral</span> structure with 166(R-3m space group) and a=8.966A and <span id="misspell-3" class="">alpha</span>=23.13 and the atomic position are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9).</div><div>I know, In WIEN2K, when we want to run <span id="misspell-5" class="mark">rhombohedral</span> structure, we must to change the <span id="misspell-6" class="">lattice</span> constant to hexagonal which is in <span id="misspell-7" class="mark">sm</span> case a=b=3.621 and c=26.25 A (<span id="misspell-8" class="">aphlfa</span>=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 <span id="misspell-9" class="">sub-state</span> first r-axes an second h-axes.</div><div>So, i want to <span id="misspell-10" class="">know</span>;<br></div><div> First: how the number of atoms are changed in this conversion (from <span id="misspell-11" class="mark">rhombohedral</span> to hexagonal symmetry)? (it means, is it <span id="misspell-12" class=""><span>necessary</span></span> to change number of atom when i want to convert a <span id="misspell-12" class="mark">rhombohedral</span> symmetry to hexagonal) Second: What are the atomic positions in h-axes?<br></div><div><br></div><div><br></div></div></body></html>