<div dir="ltr">Now it looks reasonable....<br><br>Thank you<br><br><div class="gmail_quote">On Fri, Mar 2, 2012 at 6:52 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">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">I admit, we did not indicate what the letters L and F mean in this PRB.<br>
<br>
Anyway, with a little searching one can find this.<br>
<br>
Just use xcrysden and click on the big (L) and small (F) side-faces of the BZ.<br>
(coordinates (0.5,0,0) and (0.5,0.5,0). (Not (0.5,0.5,0.5)<br>
<br>
Am 02.03.2012 16:14, schrieb Osama Yassin:<div><div class="h5"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof Blaha,,<br>
<br>
may you please send us a template for the R-3m.klist<br>
<br>
Best regards<br>
<br>
On 3/1/12, Peter Blaha<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.<u></u>ac.at</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
xcrysden ....<br>
<br>
bilbao crystallographic server ...<br>
<br>
eventually ctreate case.klist_band (just two directions) by "hand".<br>
<br>
Am 29.02.2012 20:52, schrieb Osama Yassin:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof Blaha<br>
<br>
With reference of your work in PHYSICAL REVIEW B 79, 165209 2009 , about<br>
the band structure as given in Fig 2 and copied below. May you please let<br>
me know how do you<br>
select the k-point of its space group R-3m (No. 166) which is not<br>
supported in Wien2k....<br>
Inline image 1<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>
<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>
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</blockquote>
<br>
<br>
</blockquote>
<br>
-- <br>
<br></div></div>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</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>