<div dir="ltr">And if you are a matlab/octave user, I believe there is an octave program that can be used as an alternative, and that is more robust. (on wien2k website)<div><br></div><div>Cheers</div><div><br></div><div>
Kevin</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Aug 28, 2014 at 8:34 AM, delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>You could also try rotating the cell to have a different axis, x=>y, y=>z, z=>x or x=>y, etc., and maybe supercell will accept it.</p>
<div style="color:rgb(33,33,33)">
<hr style="width:98%;display:inline-block">
<div dir="ltr"><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><b>De:</b> <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Tomas Kana <<a href="mailto:kana@seznam.cz" target="_blank">kana@seznam.cz</a>><br>
<b>Enviado:</b> jueves, 28 de agosto de 2014 10:23 a.m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] (no subject)</font>
<div> </div>
</div><div><div class="h5">
<div>
<p>Dear Sikander,</p>
<p>The program supercell just tells you that it does not want </p>
<p>CYZ lattice. You should rewrite your original cell in a Primitive lattice </p>
<p>(P instead of CYZ). Your original CYZ lattice is base-centered. </p>
<p>Rewrite the CYZ (or the number of space group) in w2web to P.</p>
<p>Then you must double the number of atomic positions.</p>
<p>To every position x,y,z you must add a position x, y+0.5, z+0.5</p>
<p>After finishing, check your primitive structure (P) by running </p>
<p>x sgroup</p>
<p>and see if case.outputsgroup and mainly case.struct_sgroup </p>
<p>knows that your cell can be given as CYZ. If your case.struct_sgroup </p>
<p>is the same as the original CYZ structure, you have it. </p>
<p>Then normally proceed with x supercell. </p>
<p></p>
<p>Hope this helps.</p>
<p>Tomas</p>
<p></p>
<br>
<blockquote>
<div>
<div style="color:rgb(0,0,0);font-family:times new roman,new york,times,serif;font-size:18pt;background-color:rgb(255,255,255)">
<div>Dear All please help me</div>
<div>I am making the supercell,</div>
<div>when i give </div>
<div>x supercell command </div>
<div>then i get this problem</div>
<div>Filename of struct file:</div>
<div>case.struct</div>
<div><span style="font-size:18pt"> Fatal Error occured:</span><br>
</div>
<div> Unknown lattice type: CYZ</div>
<div><span style="font-size:18pt"> Program terminated.</span><br>
</div>
<div><br>
</div>
<div>0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w</div>
<div>with regards</div>
<div>sikander</div>
<div><br>
</div>
</div>
</div>
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