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<p class="p1">The <span class="s1"><font face="'courier new', monospace">configure_int_lapw</font></span> script is a bit slow to execute, especially on structures with large numbers of atoms/large QTL files. You will get output like your sample if you use w2web to check <a href="http://case.int">case.int</a> before the script has finished running.</p>
<p class="p1">I assume you are using w2web to configure <a href="http://case.int">case.int</a>; there is a link to view STDOUT provided once you input your desired states. Use the 'reload in reverse order' button to watch the script's output until the top line is '<font face="'courier new', monospace">case</font><span class="s1"><font face="'courier new', monospace">.int is ready for using.</font>'. </span>Then you should have a correct <a href="http://case.int">case.int</a>.</p>
<p class="p1">Regards,</p><span style="white-space:pre-wrap">--<br>Eamon McDermott<br>M.Sc Student<br>Physics and Engineering Physics<br>University of Saskatchewan<br><a href="mailto:eamon.mcdermott@usask.ca" target="_blank">eamon.mcdermott@usask.ca</a><div>
Office: +1-306-966-6380</div><div>Scheduling: <span style="border-collapse:collapse;font-family:arial, sans-serif;font-size:13px"><a href="http://doodle.com/eamon.mcdermott" style="color:rgb(42, 93, 176)" target="_blank">http://doodle.com/eamon.mcdermott</a></span></div>
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<br><div><div>On 2011-10-09, at 3:49 PM, Viktor Zano wrote:</div><br><blockquote type="cite"><span style="font-size:12px;background-color:rgb(255, 255, 255)">Dear WIEN2K users</span><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">I'm trying to make Density of states plot.<br>
</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">After I configure the input-file for TETRA (<a href="http://case.int" target="_blank">case.int</a>), excut it, usually editing that <a href="http://case.int" target="_blank">case.int</a> file doesn't give me the states that I configure. I think that this is a long time bug.</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">Does anyone know how to deal with it?</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">For instance: </span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">After configuring "total 2 tot,d,d-eg,d-t2g </span></font><span style="font-size:12px">3 tot,d,d-eg,d-t2g" (without blanks in strings) I get the <a href="http://case.int" target="_blank">case.int</a>:</span></div>
<div><div style="font-size:12px">Title</div><div style="font-size:12px"> -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>;de)</div><div style="font-size:12px"> 1 N 0.000 # NUMBER OF DOS-CASES specified below, G/L/B broadening (Ry)</div>
<div style="font-size:12px"> 0 1 total # atom, case=column in qtl-header, label</div><div style="font-size:12px"> 1 1 Atom1 tot </div><div style="font-size:12px"> 1 2 Atom1 s</div><div style="font-size:12px">
1 3 Atom1 p</div><div style="font-size:12px"> 2 1 Atom2 tot </div><div style="font-size:12px"><br>
</div><div style="font-size:12px">or something more complicated (composed with 2 parts)</div><div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">Title</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>de)</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 1 N 0.000 # NUMBER OF DOS-CASES specified below, G/L/B broadening (Ry)</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 0 1 total # atom, case=column in qtl-header, label</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 1 1 Atom1 tot </span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 1 2 Atom1 s</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 1 3 Atom1 p</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 2 1 Atom2 tot </span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"><br>
</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"><br>
</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px">phase7_SP #Title</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> -1.000 0.00250 1.200 0.003 #Emin, DE, Emax, Gauss-Broad</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 5 #Number of DOS</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 0 1 total-DOS</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 2 1 tot-Fe1</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 2 7 d-Fe1</span></font></div>
<div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 3 1 tot-Fe2</span></font></div><div><font face="'PrimaSans BT,Verdana,sans-serif'"><span style="font-size:12px"> 3 7 d-Fe2</span></font></div>
</div><div style="font-size:12px"><br>
</div><div style="font-size:12px">Is anyone knows all the codes the edit manualy? meaning "2 7 d-Fe1" is atom2 (which is Fe1), d electrons. But what is the code 2 dz2, dx2y2, etc. or d-t2g and t-eg?</div><div style="font-size:12px">
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</div><div style="font-size:12px">Thanks, Victor</div></div><div><span style="font-size:12px"><br>
</span></div><div><span style="font-size:12px"><br>
</span></div><div><span style="font-size:12px"><br>
</span></div><br><br>____________________________<br>Victor Y. Zenou<br>PhD student<br>Department of Materials Engineering <br>BGU<br><br>
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