<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
</head>
<body 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 tabindex="-1" style="width: 98%; display: inline-block;">
<div id="divRplyFwdMsg" dir="ltr"><font color="#000000" face="Calibri, sans-serif" style="font-size: 11pt;"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana <kana@seznam.cz><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>
<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>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</blockquote>
</div>
</div>
</body>
</html>