<p>No, there is almost certainly no connection between the mixing greed and your error.</p>
<p>My guess is that you have made a mistake with your structure, for instance not using the RMTs suggested during the initialization, confusing atomic units for Amgstroms or similar. Did you look at you structure using Xcrygen or similar and check it?</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Jan 11, 2012 1:19 AM, "Hajar Nejati" <<a href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div><span>Hi.</span></div><div><span>Reduce mixing factor to this error.<br></span></div><div><br></div> <div style="font-family:times new roman,new york,times,serif;font-size:12pt">
<div style="font-family:times new roman,new york,times,serif;font-size:12pt"> <font face="Arial"> <hr size="1"> <b><span style="font-weight:bold">From:</span></b> Mouna Mesbahi <<a href="mailto:mouna.mesbahi@yahoo.fr" target="_blank">mouna.mesbahi@yahoo.fr</a>><br>
<b><span style="font-weight:bold">To:</span></b> "<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> <br>
<b><span style="font-weight:bold">Sent:</span></b> Monday, January 9, 2012 12:38 PM<br> <b><span style="font-weight:bold">Subject:</span></b> [Wien] (no subject)<br> </font> <br>
<div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div><var></var>Hello ;<var></var> I am running wien version 11 on a machine of type dell N5010 , fortran compiler pgf and math libraries gcc. <span>I'm working on</span> <span>a</span> <span>spinel</span> <span>structure</span> <span>CuCrZrSe4</span> <span>I</span> <span>solved</span> <span>the problem of</span> <span>R0</span> <span>and</span> <span>RMT</span> <span>but now</span> <span> I have
a</span> <span>problem with</span> <span>it</span> <span>lapwup1</span><span>as follows</span><span>:</span></div>
<div>
<div>
<div>
<div style="font-size:12pt;font-family:times new roman,new york,times,serif"><span><b><span>Error in</span> <span>LAPW1</span><br> <span>SELECT</span> <span>- no</span> <span>energy</span> <span>limits</span> <span>found for</span> <span>L =</span> <span>0</span><br>
<span>SELECT</span> <span>- E</span><span>-bottom</span><span>-top</span> <span>E</span> <span>-200.00000</span> <span>-200.00000</span></b></span></div>
<div style="font-size:12pt;font-family:times new roman,new york,times,serif"><span><span></span><span>and</span> <span>scfup1</span> <span>file</span> <span>is as follows:</span><br> <b><span>ATOMIC</span> <span>SPHERE</span> <span>DEPENDENT</span> <span>PARAMETERS</span> <span>FOR</span> <span>ATOM</span> <span>Cu1</span><br>
<span>:</span> <span>e__0001</span><span>:</span> <span>OVERALL</span> <span>ENERGY</span> <span>PARAMETER</span>
<span>IS</span> <span>1.1000</span><br> <span>OVERALL</span> <span>BASIS</span> <span>IS</span> <span>SET</span> <span>ON</span> <span>ATOM</span> <span>Lapwai<var></var></span><br><span>:</span> <span>E1_0001</span><span>: E</span> <span>(1) =</span> <span>1.1000</span><br>
<span>APW</span> <span>+</span> <span>lo</span><br><span>:</span> <span>E1_0001</span><span>: E</span> <span>(1) =</span> <span>-4.1555</span> <span>E (</span><span>BOTTOM</span><span>) =</span> <span>7109</span> <span>E (</span><span>TOP)</span> <span>=</span> <span>1202</span><br>
<span>LOCAL</span> <span>ORBITAL</span><br></b><span>So</span> <span>please</span> <span>how to</span> <span>solve this problem and</span> <span>thank you in advance</span><br><span>cordially</span> <span>mouna</span> <span>Mesbahi</span><br>
<var></var><br><br></span></div></div></div></div></div></div></div><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></div><br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div>