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<DIV><VAR id=yiv1740155819yui-ie-cursor></VAR>Hello ;<VAR id=yiv1740155819yui-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=yiv1740155819hps>I'm working on</SPAN> <SPAN class=yiv1740155819hps>a</SPAN> <SPAN class=yiv1740155819hps>spinel</SPAN> <SPAN class=yiv1740155819hps>structure</SPAN> <SPAN class=yiv1740155819hps>CuCrZrSe4</SPAN> <SPAN class=yiv1740155819hps>I</SPAN> <SPAN class=yiv1740155819hps>solved</SPAN> <SPAN class=yiv1740155819hps>the problem of</SPAN> <SPAN class=yiv1740155819hps>R0</SPAN> <SPAN class=yiv1740155819hps>and</SPAN> <SPAN class=yiv1740155819hps>RMT</SPAN> <SPAN class=yiv1740155819hps>but now</SPAN> <SPAN class=yiv1740155819hps> I have a</SPAN> <SPAN class=yiv1740155819hps>problem with</SPAN> <SPAN class=yiv1740155819hps>it</SPAN> <SPAN class=yiv1740155819hps>lapwup1</SPAN><SPAN class=yiv1740155819hps>as
follows</SPAN><SPAN>:</SPAN></DIV>
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<DIV style="BACKGROUND-COLOR: #fff; FONT-FAMILY: times new roman, new york, times, serif; COLOR: #000; FONT-SIZE: 12pt"><SPAN><STRONG><SPAN class=yiv1740155819hps>Error in</SPAN> <SPAN class=yiv1740155819hps>LAPW1</SPAN><BR> <SPAN class=yiv1740155819hps>SELECT</SPAN> <SPAN class=yiv1740155819hps>- no</SPAN> <SPAN class=yiv1740155819hps>energy</SPAN> <SPAN class=yiv1740155819hps>limits</SPAN> <SPAN class=yiv1740155819hps>found for</SPAN> <SPAN class=yiv1740155819hps>L =</SPAN> <SPAN class=yiv1740155819hps>0</SPAN><BR> <SPAN class=yiv1740155819hps>SELECT</SPAN> <SPAN class=yiv1740155819hps>- E</SPAN><SPAN>-bottom</SPAN><SPAN>-top</SPAN> <SPAN class=yiv1740155819hps>E</SPAN> <SPAN class=yiv1740155819hps>-200.00000</SPAN> <SPAN class=yiv1740155819hps>-200.00000</SPAN></STRONG></SPAN></DIV>
<DIV style="BACKGROUND-COLOR: #fff; FONT-FAMILY: times new roman, new york, times, serif; COLOR: #000; FONT-SIZE: 12pt"><SPAN><SPAN class=yiv1740155819hps></SPAN><SPAN class=yiv1740155819hps>and</SPAN> <SPAN class=yiv1740155819hps>scfup1</SPAN> <SPAN class=yiv1740155819hps>file</SPAN> <SPAN class=yiv1740155819hps>is as follows:</SPAN><BR> <STRONG><SPAN class=yiv1740155819hps>ATOMIC</SPAN> <SPAN class=yiv1740155819hps>SPHERE</SPAN> <SPAN class=yiv1740155819hps>DEPENDENT</SPAN> <SPAN class=yiv1740155819hps>PARAMETERS</SPAN> <SPAN class=yiv1740155819hps>FOR</SPAN> <SPAN class=yiv1740155819hps>ATOM</SPAN> <SPAN class=yiv1740155819hps>Cu1</SPAN><BR><SPAN class=yiv1740155819hps>:</SPAN> <SPAN class=yiv1740155819hps>e__0001</SPAN><SPAN>:</SPAN> <SPAN class=yiv1740155819hps>OVERALL</SPAN> <SPAN class=yiv1740155819hps>ENERGY</SPAN> <SPAN class=yiv1740155819hps>PARAMETER</SPAN> <SPAN class=yiv1740155819hps>IS</SPAN> <SPAN
class=yiv1740155819hps>1.1000</SPAN><BR> <SPAN class=yiv1740155819hps>OVERALL</SPAN> <SPAN class=yiv1740155819hps>BASIS</SPAN> <SPAN class=yiv1740155819hps>IS</SPAN> <SPAN class=yiv1740155819hps>SET</SPAN> <SPAN class=yiv1740155819hps>ON</SPAN> <SPAN class=yiv1740155819hps>ATOM</SPAN> <SPAN class=yiv1740155819hps>Lapwai<VAR id=yiv1740155819yui-ie-cursor></VAR></SPAN><BR><SPAN class=yiv1740155819hps>:</SPAN> <SPAN class=yiv1740155819hps>E1_0001</SPAN><SPAN>: E</SPAN> <SPAN class=yiv1740155819hps>(1) =</SPAN> <SPAN class=yiv1740155819hps>1.1000</SPAN><BR> <SPAN class=yiv1740155819hps>APW</SPAN> <SPAN class=yiv1740155819hps>+</SPAN> <SPAN class=yiv1740155819hps>lo</SPAN><BR><SPAN class=yiv1740155819hps>:</SPAN> <SPAN class=yiv1740155819hps>E1_0001</SPAN><SPAN>: E</SPAN> <SPAN class=yiv1740155819hps>(1) =</SPAN> <SPAN
class=yiv1740155819hps>-4.1555</SPAN> <SPAN class="yiv1740155819hps yiv1740155819atn">E (</SPAN><SPAN>BOTTOM</SPAN><SPAN>) =</SPAN> <SPAN class=yiv1740155819hps>7109</SPAN> <SPAN class="yiv1740155819hps yiv1740155819atn">E (</SPAN><SPAN>TOP)</SPAN> <SPAN class=yiv1740155819hps>=</SPAN> <SPAN class=yiv1740155819hps>1202</SPAN><BR> <SPAN class=yiv1740155819hps>LOCAL</SPAN> <SPAN class=yiv1740155819hps>ORBITAL</SPAN><BR></STRONG><SPAN class=yiv1740155819hps>So</SPAN> <SPAN class=yiv1740155819hps>please</SPAN> <SPAN class=yiv1740155819hps>how to</SPAN> <SPAN class=yiv1740155819hps>solve this problem and</SPAN> <SPAN class=yiv1740155819hps>thank you in advance</SPAN><BR><SPAN class=yiv1740155819hps>cordially</SPAN> <SPAN class=yiv1740155819hps>mouna</SPAN> <SPAN class=yiv1740155819hps>Mesbahi</SPAN><BR class=yiv1740155819yui-cursor><VAR id=yiv1740155819yui-ie-cursor></VAR><BR
class=yiv1740155819yui-cursor><VAR id=yui-ie-cursor></VAR><BR></DIV></SPAN></DIV></DIV></DIV></DIV></div></body></html>