<div dir="ltr">Dear Prof Blaha<br><br>Further to the problem I mentioned in my previous posting, here I attach the Wyckoff symmetry points for the space group 164. As you can note the site 2d: (2/3, 1/3, z) has two multiplicity but the we got 6 multiplicity when generating the structure file. Is the problem with the version I'm using <br>
<h2 align="center">Wyckoff Positions of Group 164 (<i>P</i>-3<i>m</i>1) </h2><center><table border="5"><tbody><tr><th rowspan="2">Multiplicity</th> <th rowspan="2">Wyckoff<br> letter</th> <th rowspan="2">Site<br>symmetry</th>
<th colspan="2">Coordinates</th></tr><tr><td align="center"><br></td></tr><tr><td align="center">12</td><td align="center">j</td><td align="center">1</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=y&zc=z&orgpos=x,y,z&standard=1">(x,y,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-y&yc=x-y&zc=z&orgpos=-y,x-y,z&standard=1">(-y,x-y,z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-xppy&yc=-x&zc=z&orgpos=-xppy,-x,z&standard=1">(-x+y,-x,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=y&yc=x&zc=-z&orgpos=y,x,-z&standard=1">(y,x,-z)</a> </td></tr>
<tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x-y&yc=-y&zc=-z&orgpos=x-y,-y,-z&standard=1">(x-y,-y,-z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-xppy&zc=-z&orgpos=-x,-xppy,-z&standard=1">(-x,-x+y,-z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-y&zc=-z&orgpos=-x,-y,-z&standard=1">(-x,-y,-z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=y&yc=-xppy&zc=-z&orgpos=y,-xppy,-z&standard=1">(y,-x+y,-z)</a> </td>
</tr>
<tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x-y&yc=x&zc=-z&orgpos=x-y,x,-z&standard=1">(x-y,x,-z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-y&yc=-x&zc=z&orgpos=-y,-x,z&standard=1">(-y,-x,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-xppy&yc=y&zc=z&orgpos=-xppy,y,z&standard=1">(-x+y,y,z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x-y&zc=z&orgpos=x,x-y,z&standard=1">(x,x-y,z)</a> </td>
</tr>
</tbody></table></td></tr>
<tr><td align="center">6</td><td align="center">i</td><td align="center">.m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=-x&zc=z&orgpos=x,-x,z&standard=1">(x,-x,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=2x&zc=z&orgpos=x,2x,z&standard=1">(x,2x,z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-2x&yc=-x&zc=z&orgpos=-2x,-x,z&standard=1">(-2x,-x,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=x&zc=-z&orgpos=-x,x,-z&standard=1">(-x,x,-z)</a> </td></tr>
<tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=2x&yc=x&zc=-z&orgpos=2x,x,-z&standard=1">(2x,x,-z)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-2x&zc=-z&orgpos=-x,-2x,-z&standard=1">(-x,-2x,-z)</a> </td>
</tr></tbody></table></td></tr>
<tr><td align="center">6</td><td align="center">h</td><td align="center">.2.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=0&zc=1/2&orgpos=x,0,1/2&standard=1">(x,0,1/2)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=x&zc=1/2&orgpos=0,x,1/2&standard=1">(0,x,1/2)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-x&zc=1/2&orgpos=-x,-x,1/2&standard=1">(-x,-x,1/2)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=0&zc=1/2&orgpos=-x,0,1/2&standard=1">(-x,0,1/2)</a> </td></tr>
<tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=-x&zc=1/2&orgpos=0,-x,1/2&standard=1">(0,-x,1/2)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x&zc=1/2&orgpos=x,x,1/2&standard=1">(x,x,1/2)</a> </td>
</tr></tbody></table></td></tr>
<tr><td align="center">6</td><td align="center">g</td><td align="center">.2.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=0&zc=0&orgpos=x,0,0&standard=1">(x,0,0)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=x&zc=0&orgpos=0,x,0&standard=1">(0,x,0)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-x&zc=0&orgpos=-x,-x,0&standard=1">(-x,-x,0)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=0&zc=0&orgpos=-x,0,0&standard=1">(-x,0,0)</a> </td></tr>
<tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=-x&zc=0&orgpos=0,-x,0&standard=1">(0,-x,0)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x&zc=0&orgpos=x,x,0&standard=1">(x,x,0)</a> </td>
</tr></tbody></table></td></tr>
<tr><td align="center">3</td><td align="center">f</td><td align="center">.2/m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=1/2&orgpos=1/2,0,1/2&standard=1">(1/2,0,1/2)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=1/2&orgpos=0,1/2,1/2&standard=1">(0,1/2,1/2)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=1/2&zc=1/2&orgpos=1/2,1/2,1/2&standard=1">(1/2,1/2,1/2)</a> </td>
</tr></tbody></table></td></tr>
<tr><td align="center">3</td><td align="center">e</td><td align="center">.2/m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=0&orgpos=1/2,0,0&standard=1">(1/2,0,0)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=0&orgpos=0,1/2,0&standard=1">(0,1/2,0)</a> </td><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=1/2&zc=0&orgpos=1/2,1/2,0&standard=1">(1/2,1/2,0)</a> </td>
</tr></tbody></table></td></tr>
<tr><td align="center">2</td><td align="center">d</td><td align="center">3m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/3&yc=2/3&zc=z&orgpos=1/3,2/3,z&standard=1">(1/3,2/3,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=2/3&yc=1/3&zc=-z&orgpos=2/3,1/3,-z&standard=1">(2/3,1/3,-z)</a> </td></tr></tbody></table></td></tr>
<tr><td align="center">2</td><td align="center">c</td><td align="center">3m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=z&orgpos=0,0,z&standard=1">(0,0,z)</a> </td>
<td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=-z&orgpos=0,0,-z&standard=1">(0,0,-z)</a> </td></tr></tbody></table></td></tr>
<tr><td align="center">1</td><td align="center">b</td><td align="center">-3m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=1/2&orgpos=0,0,1/2&standard=1">(0,0,1/2)</a> </td>
</tr></tbody></table></td></tr>
<tr><td align="center">1</td><td align="center">a</td><td align="center">-3m.</td><td><table><tbody><tr><td><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=0&orgpos=0,0,0&standard=1">(0,0,0)</a> </td>
</tr></tbody></table></td></tr>
</tbody></table></center> <br><br><div class="gmail_quote">On Tue, Dec 11, 2012 at 10:51 AM, Osama Yassin <span dir="ltr"><<a href="mailto:oyassin63@gmail.com" target="_blank">oyassin63@gmail.com</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">Dear Prof Blaha,,<br>The structure file is included. I did set gamma=120. What I noted now is that the unit is in Ang but the values are in bohr unit.<br>
<br>Please adivse.... <br>O A Yassin<br>===========================================<br>
SnS2 <br>H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 <br>MODE OF CALC=RELA <span style="color:rgb(255,0,0)">unit=ang <br> 6.893724 6.893724 10.673177</span> 90.000000 90.000000120.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 0<br>Sn NPT= 781 R0=0.00001000 RMT= 2.3100 Z: 50.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>ATOM 2: X=0.66700000 Y=0.33300000 Z=0.25000000<br> MULT= 6 ISPLIT= 0<br>ATOM 2:X= 0.33300000 Y=0.66700000 Z=0.75000000<br>ATOM 2:X= 0.66700000 Y=0.33400000 Z=0.25000000<br>
ATOM 2:X= 0.33300000 Y=0.66600000 Z=0.75000000<br>ATOM 2:X= 0.66600000 Y=0.33300000 Z=0.25000000<br>ATOM 2:X= 0.33400000 Y=0.66700000 Z=0.75000000<br>S NPT= 781 R0=0.00010000 RMT= 0.0000 Z: 16.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0 NUMBER OF SYMMETRY OPERATIONS<br><br><br><div class="gmail_quote"><div class="im">On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
</div><div><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Because you made some error when creating the struct file.<br>
<br>
Since you did not include it, we can only speculate ....<br>
<br>
Maybe you forgot to set gamma=120 ? or you mistyped the positions, ....<br>
<br>
Am 11.12.2012 06:56, schrieb Osama Yassin:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
Dear Wien2k user,,<br>
<br>
In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), respectively. The lattice<br>
parameters are 3.648 and 5.899 A. Upon automatically setting the RMT, I got RMT for S atom equals zero.<br>
<br>
May you please explain why I got zero value and how to sort out this problem.<br>
<br>
--<br></div>
*_Osama _*<br>
*Prof Dr Osama Ali Yassin *****<br>
*/Professor of Solid State Physics and ICTP regular associate/*<br>
*/Department of Physics, Faculty of Science/*<br>
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *<br>
*<br>
*<div><br>
<br>
<br>
<br>
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</div></blockquote><span><font color="#888888">
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-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
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Fax: +43-1-5880115698<br>
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</div></div></blockquote></div></div></div><br><br clear="all"><br>-- <br><div dir="ltr"><div class="im"><div><b><span style="font-size:28pt;line-height:42px"><u><font face="'Kunstler Script'">Osama </font></u></span></b></div>
<div>
<b><span style="font-size:28pt;line-height:115%;font-family:'Brush Script MT'">Prof Dr
Osama Ali Yassin </span></b><b><span style="font-size:28pt;line-height:115%;font-family:'Brush Script MT'"> </span></b><font size="4"><b><font face="tahoma, sans-serif"> </font><font face="georgia, serif"> </font><font face="'comic sans ms', sans-serif"> </font></b></font></div>
<div><b style="font-family:'courier new',monospace"><i>Professor of Solid State Physics and ICTP regular associate</i></b></div></div><div><div class="im"><font face="'courier new', monospace"><b><i>Department of Physics, Faculty of Science</i></b></font><br>
</div><div class="im"><b><font color="#000099">Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia</font> </b><div><b><br></b></div></div></div></div><br>
</div>
</blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div><b><span style="font-size:28pt;line-height:42px"><u><font face="'Kunstler Script'">Osama </font></u></span></b></div><div><b><span style="font-size:28pt;line-height:115%;font-family:'Brush Script MT'">Prof Dr
Osama Ali Yassin </span></b><b><span style="font-size:28pt;line-height:115%;font-family:'Brush Script MT'"> </span></b><font size="4"><b><font face="tahoma, sans-serif"> </font><font face="georgia, serif"> </font><font face="'comic sans ms', sans-serif"> </font></b></font></div>
<div><b style="font-family:'courier new',monospace"><i>Professor of Solid State Physics and ICTP regular associate</i></b></div><div><font face="'courier new', monospace"><b><i>Department of Physics, Faculty of Science</i></b></font><br>
<b><font color="#000099">Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia</font> </b><div><b><br></b></div></div></div><br>
</div>