<div dir="ltr">Than you Prof Blaha,,<br>Now it is working,,,<br><br>Best regards<br><br>Osama<br><br><div class="gmail_quote">On Tue, Dec 11, 2012 at 11:02 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">You have to enter the positions as 1/3 and not as 0.333<br>
<br>
How should a program know that 0.333 is exactly 1/3 ????<br>
<br>
Look at your stoichiometry ! You have 2 Sn, but 6 S atoms, which makes SnS3 ....<div><div class="h5"><br>
<br>
<br>
On 12/11/2012 08:51 AM, Osama Yassin wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof Blaha,,<br>
The structure file is included. I did set gamma=120. What I noted now is<br>
that the unit is in Ang but the values are in bohr unit.<br>
<br>
Please adivse....<br>
O A Yassin<br>
==============================<u></u>=============<br>
SnS2<br>
H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1<br>
MODE OF CALC=RELA unit=ang<br>
6.893724 6.893724 10.673177 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>
On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha<br></div></div><div class="im">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
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>
<br>
Dear Wien2k user,,<br>
<br>
In literature SnS2 is reported to be a hexagonal with SG: P-3m1<br>
(No. 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3,<br>
z=0.25), respectively. The lattice<br>
parameters are 3.648 and 5.899 A. Upon automatically setting the<br>
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<br>
this problem.<br>
<br>
--<br>
*_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>
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<br>
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<br>
<br>
<br>
--<br>
*_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>
*<br>
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</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<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>