<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><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" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Mouna Mesbahi <mouna.mesbahi@yahoo.fr><br> <b><span style="font-weight: bold;">To:</span></b> "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> <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 id="yiv800303528"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div style=""><var id="yiv800303528yui-ie-cursor"></var>Hello ;<var id="yiv800303528yui-ie-cursor"></var> I am running wien version 11 on a machine of type dell N5010 , fortran compiler pgf and math libraries gcc. <span class="yiv800303528hps">I'm working on</span> <span class="yiv800303528hps">a</span> <span class="yiv800303528hps">spinel</span> <span class="yiv800303528hps">structure</span> <span class="yiv800303528hps">CuCrZrSe4</span> <span class="yiv800303528hps">I</span> <span class="yiv800303528hps">solved</span> <span class="yiv800303528hps">the problem of</span> <span class="yiv800303528hps">R0</span> <span class="yiv800303528hps">and</span> <span class="yiv800303528hps">RMT</span> <span style="" class="yiv800303528hps">but now</span> <span style="" class="yiv800303528hps"> I have
a</span> <span class="yiv800303528hps">problem with</span> <span class="yiv800303528hps">it</span> <span style="" class="yiv800303528hps">lapwup1</span><span style="" class="yiv800303528hps">as follows</span><span style="">:</span></div>
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<div style="" id="yiv800303528">
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<div style="BACKGROUND-COLOR:#fff;FONT-FAMILY:times new roman, new york, times, serif;COLOR:#000;FONT-SIZE:12pt;"><span style=""><b><span style="" class="yiv800303528hps">Error in</span> <span class="yiv800303528hps">LAPW1</span><br> <span class="yiv800303528hps">SELECT</span> <span class="yiv800303528hps">- no</span> <span class="yiv800303528hps">energy</span> <span class="yiv800303528hps">limits</span> <span class="yiv800303528hps">found for</span> <span class="yiv800303528hps">L =</span> <span class="yiv800303528hps">0</span><br> <span class="yiv800303528hps">SELECT</span> <span class="yiv800303528hps">- E</span><span>-bottom</span><span>-top</span> <span class="yiv800303528hps">E</span> <span class="yiv800303528hps">-200.00000</span> <span style="" class="yiv800303528hps">-200.00000</span></b></span></div>
<div style="BACKGROUND-COLOR:#fff;FONT-FAMILY:times new roman, new york, times, serif;COLOR:#000;FONT-SIZE:12pt;"><span style=""><span style="" class="yiv800303528hps"></span><span class="yiv800303528hps">and</span> <span class="yiv800303528hps">scfup1</span> <span class="yiv800303528hps">file</span> <span class="yiv800303528hps">is as follows:</span><br> <b><span style="" class="yiv800303528hps">ATOMIC</span> <span class="yiv800303528hps">SPHERE</span> <span class="yiv800303528hps">DEPENDENT</span> <span class="yiv800303528hps">PARAMETERS</span> <span class="yiv800303528hps">FOR</span> <span class="yiv800303528hps">ATOM</span> <span class="yiv800303528hps">Cu1</span><br><span class="yiv800303528hps">:</span> <span class="yiv800303528hps">e__0001</span><span>:</span> <span class="yiv800303528hps">OVERALL</span> <span class="yiv800303528hps">ENERGY</span> <span class="yiv800303528hps">PARAMETER</span>
<span class="yiv800303528hps">IS</span> <span class="yiv800303528hps">1.1000</span><br> <span class="yiv800303528hps">OVERALL</span> <span class="yiv800303528hps">BASIS</span> <span class="yiv800303528hps">IS</span> <span class="yiv800303528hps">SET</span> <span class="yiv800303528hps">ON</span> <span class="yiv800303528hps">ATOM</span> <span class="yiv800303528hps">Lapwai<var id="yiv800303528yui-ie-cursor"></var></span><br><span class="yiv800303528hps">:</span> <span class="yiv800303528hps">E1_0001</span><span>: E</span> <span class="yiv800303528hps">(1) =</span> <span class="yiv800303528hps">1.1000</span><br> <span class="yiv800303528hps">APW</span> <span class="yiv800303528hps">+</span> <span class="yiv800303528hps">lo</span><br><span class="yiv800303528hps">:</span> <span
class="yiv800303528hps">E1_0001</span><span>: E</span> <span class="yiv800303528hps">(1) =</span> <span class="yiv800303528hps">-4.1555</span> <span class="yiv800303528hps yiv800303528atn">E (</span><span>BOTTOM</span><span>) =</span> <span class="yiv800303528hps">7109</span> <span class="yiv800303528hps yiv800303528atn">E (</span><span>TOP)</span> <span class="yiv800303528hps">=</span> <span class="yiv800303528hps">1202</span><br> <span class="yiv800303528hps">LOCAL</span> <span class="yiv800303528hps">ORBITAL</span><br></b><span class="yiv800303528hps">So</span> <span class="yiv800303528hps">please</span> <span class="yiv800303528hps">how to</span> <span class="yiv800303528hps">solve this problem and</span> <span class="yiv800303528hps">thank you in advance</span><br><span class="yiv800303528hps">cordially</span> <span class="yiv800303528hps">mouna</span> <span
class="yiv800303528hps">Mesbahi</span><br class="yiv800303528yui-cursor"><var id="yiv800303528yui-ie-cursor"></var><br class="yiv800303528yui-cursor"><br></span></div></div></div></div></div></div></div><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" 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><br> </div> </div> </div></body></html>