<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto"><VAR id=yui-ie-cursor></VAR>Hello ;<VAR id=yiv602029900yui-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=yiv602029900hps>I'm working on</SPAN> <SPAN class=yiv602029900hps>a</SPAN> <SPAN class=yiv602029900hps>spinel</SPAN> <SPAN class=yiv602029900hps>structure</SPAN> <SPAN class=yiv602029900hps>CuCrZrSe4</SPAN> <SPAN class=yiv1400448924hps>I</SPAN> <SPAN class=yiv1400448924hps>solved</SPAN> <SPAN class=yiv1400448924hps>the problem of</SPAN> <SPAN class=yiv1400448924hps>R0</SPAN> <SPAN class=yiv1400448924hps>and</SPAN> <SPAN class=yiv1400448924hps>RMT</SPAN> <SPAN style="RIGHT: auto" class=yiv1400448924hps>but now</SPAN> <SPAN style="RIGHT: auto" class=yiv602029900hps> I have a</SPAN> <SPAN
class=yiv602029900hps>problem with</SPAN> <SPAN class=yiv602029900hps>it</SPAN> <SPAN style="RIGHT: auto" class=yiv602029900hps>lapwup1</SPAN><SPAN style="RIGHT: auto" class=yiv602029900hps>as follows</SPAN><SPAN style="RIGHT: auto">:</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 style="RIGHT: auto"><STRONG><SPAN style="RIGHT: auto" class=yiv1400448924hps>Error in</SPAN> <SPAN class=yiv1400448924hps>LAPW1</SPAN><BR> <SPAN class=yiv1400448924hps>SELECT</SPAN> <SPAN class=yiv1400448924hps>- no</SPAN> <SPAN class=yiv1400448924hps>energy</SPAN> <SPAN class=yiv1400448924hps>limits</SPAN> <SPAN class=yiv1400448924hps>found for</SPAN> <SPAN class=yiv1400448924hps>L =</SPAN> <SPAN class=yiv1400448924hps>0</SPAN><BR> <SPAN class=yiv1400448924hps>SELECT</SPAN> <SPAN class=yiv1400448924hps>- E</SPAN><SPAN>-bottom</SPAN><SPAN>-top</SPAN> <SPAN class=yiv1400448924hps>E</SPAN> <SPAN class=yiv1400448924hps>-200.00000</SPAN> <SPAN style="RIGHT: auto" class=yiv1400448924hps>-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 style="RIGHT: auto"><SPAN style="RIGHT: auto" class=yiv1400448924hps></SPAN><SPAN class=yiv1400448924hps>and</SPAN> <SPAN class=yiv1400448924hps>scfup1</SPAN> <SPAN class=yiv1400448924hps>file</SPAN> <SPAN class=yiv1400448924hps>is as follows:</SPAN><BR> <STRONG><SPAN style="RIGHT: auto" class=yiv1400448924hps>ATOMIC</SPAN> <SPAN class=yiv1400448924hps>SPHERE</SPAN> <SPAN class=yiv1400448924hps>DEPENDENT</SPAN> <SPAN class=yiv1400448924hps>PARAMETERS</SPAN> <SPAN class=yiv1400448924hps>FOR</SPAN> <SPAN class=yiv1400448924hps>ATOM</SPAN> <SPAN class=yiv1400448924hps>Cu1</SPAN><BR><SPAN class=yiv1400448924hps>:</SPAN> <SPAN class=yiv1400448924hps>e__0001</SPAN><SPAN>:</SPAN> <SPAN class=yiv1400448924hps>OVERALL</SPAN> <SPAN class=yiv1400448924hps>ENERGY</SPAN> <SPAN class=yiv1400448924hps>PARAMETER</SPAN>
<SPAN class=yiv1400448924hps>IS</SPAN> <SPAN class=yiv1400448924hps>1.1000</SPAN><BR> <SPAN class=yiv1400448924hps>OVERALL</SPAN> <SPAN class=yiv1400448924hps>BASIS</SPAN> <SPAN class=yiv1400448924hps>IS</SPAN> <SPAN class=yiv1400448924hps>SET</SPAN> <SPAN class=yiv1400448924hps>ON</SPAN> <SPAN class=yiv1400448924hps>ATOM</SPAN> <SPAN class=yiv1400448924hps>Lapwai<VAR id=yiv1400448924yui-ie-cursor></VAR></SPAN><BR><SPAN class=yiv1400448924hps>:</SPAN> <SPAN class=yiv1400448924hps>E1_0001</SPAN><SPAN>: E</SPAN> <SPAN class=yiv1400448924hps>(1) =</SPAN> <SPAN class=yiv1400448924hps>1.1000</SPAN><BR> <SPAN class=yiv1400448924hps>APW</SPAN> <SPAN class=yiv1400448924hps>+</SPAN> <SPAN class=yiv1400448924hps>lo</SPAN><BR><SPAN class=yiv1400448924hps>:</SPAN> <SPAN class=yiv1400448924hps>E1_0001</SPAN><SPAN>: E</SPAN> <SPAN
class=yiv1400448924hps>(1) =</SPAN> <SPAN class=yiv1400448924hps>-4.1555</SPAN> <SPAN class="yiv1400448924hps yiv1400448924atn">E (</SPAN><SPAN>BOTTOM</SPAN><SPAN>) =</SPAN> <SPAN class=yiv1400448924hps>7109</SPAN> <SPAN class="yiv1400448924hps yiv1400448924atn">E (</SPAN><SPAN>TOP)</SPAN> <SPAN class=yiv1400448924hps>=</SPAN> <SPAN class=yiv1400448924hps>1202</SPAN><BR> <SPAN class=yiv1400448924hps>LOCAL</SPAN> <SPAN class=yiv1400448924hps>ORBITAL</SPAN><BR></STRONG><SPAN class=yiv1400448924hps>So</SPAN> <SPAN class=yiv1400448924hps>please</SPAN> <SPAN class=yiv1400448924hps>how to</SPAN> <SPAN class=yiv1400448924hps>solve this problem and</SPAN> <SPAN class=yiv1400448924hps>thank you in advance</SPAN><BR><SPAN class=yiv1400448924hps>cordially</SPAN> <SPAN class=yiv1400448924hps>mouna</SPAN> <SPAN class=yiv1400448924hps>Mesbahi</SPAN><BR class=yiv1400448924yui-cursor><VAR
id=yiv1400448924yui-ie-cursor></VAR><BR class=yiv1400448924yui-cursor><BR></DIV></SPAN></DIV></DIV></DIV></div></body></html>