<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">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>
<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 class="im">
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 class="im"><br>
<br>
<br>
<br>
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-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</div></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>