<html><body><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:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:18pt"><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></body></html>