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<body class='hmmessage'><div dir='ltr'><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>Respected Peter Blaha and Wien2k users,</i></font><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>I am working on Co3O4 material (space group 227). To generate the structure of said material, I gave the wyckoff positions as,</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>8(a) (0 0 0) for Co tetragonal sites, 16(d) (5/8 5/8 5/8) for Co octahedral sites and 32(e) (x x x) x=0.388 for O. Lattice parameter as a=8.083 angstrom.</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>After that the program generate 4 positions for 8(a) sites, 2 positions for 16(d) sites and 8 positions for 32(e) sites according choice 2 for space group 227. But I need to generate the structure according to choice 1 for space group 227.</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>Q1. Is there any option in Wien2k program to selected choice 1 for space group 227?</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>Q2. Is there any other procedure to generate structure according to choice 1?</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>How I can do this?</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>Please help.</i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i><br></i></font></div><div><font face="Calibri" size="3" style="font-size:12pt;" color="#000000"><i>With regards,<br id="FontBreak"></i></font><br><br><em>::::::::::.........::::::::::..........::::::::::..........::::::::::..........::::::::::</em><br><em>.................. K. K. Suthar [Research Scholar] </em><em>..................</em><br><em>.................. Department of Physics </em><em>...............................</em><br><em>.................. MLSU, Udaipur 313 001 </em><em>.............................</em><br><em>.................. Mob. No. - +918003180325 </em><em>.......................</em><br><em>::::::::::.........::::::::::..........::::::::::..........::::::::::..........::::::::::</em><br><br></div> </div></body>
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