<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><LI style="RIGHT: auto">Hello ;<VAR id=yui-ie-cursor></VAR></LI>
<LI style="RIGHT: auto">I am running wien version 11 on a machine of type dell N5010 , fortran compiler pgf and math libraries gcc. </LI>
<LI style="RIGHT: auto"><SPAN class=hps closure_uid_yhe898="18859" Pc="null">I'm working on</SPAN> <SPAN class=hps closure_uid_yhe898="18860" Pc="null">a</SPAN> <SPAN class=hps closure_uid_yhe898="18861" Pc="null">spinel</SPAN> <SPAN class=hps closure_uid_yhe898="18862" Pc="null">structure</SPAN> <SPAN class=hps closure_uid_yhe898="18863" Pc="null">CuCrZrSe4</SPAN> <SPAN class=hps closure_uid_yhe898="18864" Pc="null">and I have a</SPAN> <SPAN class=hps closure_uid_yhe898="18865" Pc="null">problem with</SPAN> <SPAN class=hps closure_uid_yhe898="18866" Pc="null">it</SPAN> <SPAN class=hps closure_uid_yhe898="18867" Pc="null">lstart</SPAN> <SPAN class=hps closure_uid_yhe898="18868" Pc="null">m'affiche</SPAN><SPAN closure_uid_yhe898="18869" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18870" Pc="null">Commandline</SPAN><SPAN closure_uid_yhe898="18871" Pc="null">: x</SPAN> <SPAN class=hps closure_uid_yhe898="18872" Pc="null">lstart</SPAN><SPAN
closure_uid_yhe898="18873" Pc="null">-up</SPAN><BR closure_uid_yhe898="19063" Pc="null"><SPAN class=hps closure_uid_yhe898="18874" Pc="null">Program</SPAN> <SPAN class=hps closure_uid_yhe898="18875" Pc="null">input</SPAN> <SPAN class=hps closure_uid_yhe898="18876" Pc="null">is:</SPAN> <SPAN class="hps atn" closure_uid_yhe898="18877" Pc="null">"</SPAN><SPAN closure_uid_yhe898="18878" Pc="null">13</SPAN> <SPAN class=hps closure_uid_yhe898="18879" Pc="null">-6.0</SPAN><SPAN closure_uid_yhe898="18880" Pc="null">"</SPAN><BR closure_uid_yhe898="19064" Pc="null"><BR closure_uid_yhe898="19065" Pc="null"> <STRONG style="RIGHT: auto"><SPAN class=hps closure_uid_yhe898="18881" Pc="null">SELECT</SPAN> <SPAN class=hps closure_uid_yhe898="18882" Pc="null">XCPOT</SPAN><SPAN closure_uid_yhe898="18883" Pc="null">:</SPAN><BR closure_uid_yhe898="19066" Pc="null"> <SPAN class=hps closure_uid_yhe898="18884" Pc="null">recommended:</SPAN> <SPAN
class=hps closure_uid_yhe898="18885" Pc="null">13:</SPAN> <SPAN class=hps closure_uid_yhe898="18886" Pc="null">GGA</SPAN><SPAN class=atn closure_uid_yhe898="18887" Pc="null">-</SPAN><SPAN closure_uid_yhe898="18888" Pc="null">PBE</SPAN> <SPAN class="hps atn" closure_uid_yhe898="18889" Pc="null">(</SPAN><SPAN closure_uid_yhe898="18890" Pc="null">Perdew</SPAN><SPAN class=atn closure_uid_yhe898="18891" Pc="null">-</SPAN><SPAN class=atn closure_uid_yhe898="18892" Pc="null">Burke-</SPAN><SPAN closure_uid_yhe898="18893" Pc="null">Ernzerhof</SPAN> <SPAN class=hps closure_uid_yhe898="18894" Pc="null">96)</SPAN><BR closure_uid_yhe898="19067" Pc="null"> <SPAN class=hps closure_uid_yhe898="18895" Pc="null">5</SPAN><SPAN closure_uid_yhe898="18896" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18897" Pc="null">LSDA</SPAN><BR closure_uid_yhe898="19068"
Pc="null"> <SPAN class=hps closure_uid_yhe898="18898" Pc="null">11</SPAN><SPAN class=atn closure_uid_yhe898="18899" Pc="null">: WC-</SPAN><SPAN closure_uid_yhe898="18900" Pc="null">GGA</SPAN> <SPAN class=hps closure_uid_yhe898="18901" Pc="null">(Wu</SPAN><SPAN closure_uid_yhe898="18902" Pc="null">-Cohen</SPAN> <SPAN class=hps closure_uid_yhe898="18903" Pc="null">2006)</SPAN><BR closure_uid_yhe898="19069" Pc="null"> <SPAN class=hps closure_uid_yhe898="18904" Pc="null">19</SPAN><SPAN closure_uid_yhe898="18905" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18906" Pc="null">PBEsol</SPAN><SPAN class=atn closure_uid_yhe898="18907" Pc="null">-</SPAN><SPAN closure_uid_yhe898="18908" Pc="null">GGA</SPAN> <SPAN class="hps atn" closure_uid_yhe898="18909" Pc="null">(</SPAN><SPAN
closure_uid_yhe898="18910" Pc="null">Perdew</SPAN> <SPAN class=hps closure_uid_yhe898="18911" Pc="null">et al.</SPAN> <SPAN class=hps closure_uid_yhe898="18912" Pc="null">2008)</SPAN><BR closure_uid_yhe898="19070" Pc="null"> <SPAN class=hps closure_uid_yhe898="18913" Pc="null">SELECT</SPAN> <SPAN class=hps closure_uid_yhe898="18914" Pc="null">ENERGY</SPAN> <SPAN class=hps closure_uid_yhe898="18915" Pc="null">core</SPAN> <SPAN class=hps closure_uid_yhe898="18916" Pc="null">and</SPAN> <SPAN class=hps closure_uid_yhe898="18917" Pc="null">valence</SPAN> <SPAN class=hps closure_uid_yhe898="18918" Pc="null">to</SPAN> <SPAN class=hps closure_uid_yhe898="18919" Pc="null">Separate</SPAN> <SPAN class=hps closure_uid_yhe898="18920" Pc="null">states:</SPAN><BR closure_uid_yhe898="19071" Pc="null"> <SPAN class=hps closure_uid_yhe898="18921" Pc="null">recommended:</SPAN> <SPAN class=hps closure_uid_yhe898="18922" Pc="null">-6.0</SPAN> <SPAN
class=hps closure_uid_yhe898="18923" Pc="null">Ry</SPAN> <SPAN class=hps closure_uid_yhe898="18924" Pc="null">(check</SPAN> <SPAN class=hps closure_uid_yhe898="18925" Pc="null">How Much</SPAN> <SPAN class=hps closure_uid_yhe898="18926" Pc="null">core</SPAN> <SPAN class=hps closure_uid_yhe898="18927" Pc="null">charge</SPAN> <SPAN class=hps closure_uid_yhe898="18928" Pc="null">leaks</SPAN> <SPAN class=hps closure_uid_yhe898="18929" Pc="null">out of</SPAN> <SPAN class="hps atn" closure_uid_yhe898="18930" Pc="null">MT-</SPAN><SPAN closure_uid_yhe898="18931" Pc="null">sphere</SPAN><SPAN closure_uid_yhe898="18932" Pc="null">)</SPAN><BR closure_uid_yhe898="19072" Pc="null"> <SPAN class=hps closure_uid_yhe898="18933" Pc="null">Alternatively</SPAN><SPAN closure_uid_yhe898="18934" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18935" Pc="null">Specify</SPAN> <SPAN class=hps closure_uid_yhe898="18936" Pc="null">charge</SPAN> <SPAN class=hps
closure_uid_yhe898="18937" Pc="null">localization</SPAN><BR closure_uid_yhe898="19073" Pc="null"> <SPAN class=hps closure_uid_yhe898="18938" Pc="null">(between</SPAN> <SPAN class=hps closure_uid_yhe898="18939" Pc="null">0.97</SPAN> <SPAN class=hps closure_uid_yhe898="18940" Pc="null">and</SPAN> <SPAN class=hps closure_uid_yhe898="18941" Pc="null">1.0)</SPAN> <SPAN class=hps closure_uid_yhe898="18942" Pc="null">to</SPAN> <SPAN class=hps closure_uid_yhe898="18943" Pc="null">select</SPAN> <SPAN class=hps closure_uid_yhe898="18944" Pc="null">core</SPAN> <SPAN class=hps closure_uid_yhe898="18945" Pc="null">state</SPAN><BR closure_uid_yhe898="19074" Pc="null"><BR closure_uid_yhe898="19075" Pc="null"><SPAN class=hps closure_uid_yhe898="18946" Pc="null">WARNING</SPAN><SPAN closure_uid_yhe898="18947" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18948" Pc="null">R0</SPAN> <SPAN class=hps closure_uid_yhe898="18949" Pc="null">for</SPAN> <SPAN
class=hps closure_uid_yhe898="18950" Pc="null">an</SPAN> <SPAN class=hps closure_uid_yhe898="18951" Pc="null">atom</SPAN> <SPAN class=hps closure_uid_yhe898="18952" Pc="null">Z =</SPAN> <SPAN class=hps closure_uid_yhe898="18953" Pc="null">29.00</SPAN> <SPAN class=hps closure_uid_yhe898="18954" Pc="null">too big</SPAN><BR closure_uid_yhe898="19076" Pc="null"><BR closure_uid_yhe898="19077" Pc="null"><BR closure_uid_yhe898="19078" Pc="null"><SPAN class=hps closure_uid_yhe898="18955" Pc="null">WARNING</SPAN><SPAN closure_uid_yhe898="18956" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18957" Pc="null">R0</SPAN> <SPAN class=hps closure_uid_yhe898="18958" Pc="null">for</SPAN> <SPAN class=hps closure_uid_yhe898="18959" Pc="null">atom</SPAN> <SPAN class=hps closure_uid_yhe898="18960" Pc="null">Z =</SPAN> <SPAN class=hps closure_uid_yhe898="18961" Pc="null">-2</SPAN> <SPAN class=hps closure_uid_yhe898="18962" Pc="null">24.00</SPAN> <SPAN class=hps
closure_uid_yhe898="18963" Pc="null">too big</SPAN><BR closure_uid_yhe898="19079" Pc="null"><BR closure_uid_yhe898="19080" Pc="null"><BR closure_uid_yhe898="19081" Pc="null"><SPAN class=hps closure_uid_yhe898="18964" Pc="null">WARNING</SPAN><SPAN closure_uid_yhe898="18965" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="18966" Pc="null">R0</SPAN> <SPAN class=hps closure_uid_yhe898="18967" Pc="null">for</SPAN> <SPAN class=hps closure_uid_yhe898="18968" Pc="null">atom</SPAN> <SPAN class=hps closure_uid_yhe898="18969" Pc="null">Z =</SPAN> <SPAN class=hps closure_uid_yhe898="18970" Pc="null">40.00</SPAN> <SPAN class=hps closure_uid_yhe898="18971" Pc="null">-3</SPAN> <SPAN class=hps closure_uid_yhe898="18972" Pc="null">too big</SPAN><BR closure_uid_yhe898="19082" Pc="null"><BR closure_uid_yhe898="19083" Pc="null"><BR closure_uid_yhe898="19084" Pc="null"><SPAN class=hps closure_uid_yhe898="18973" Pc="null">: WARNING:</SPAN> <SPAN class=hps
closure_uid_yhe898="18974" Pc="null">CORE</SPAN> <SPAN class=hps closure_uid_yhe898="18975" Pc="null">0667</SPAN> <SPAN class=hps closure_uid_yhe898="18976" Pc="null">Zr</SPAN> <SPAN class=hps closure_uid_yhe898="18977" Pc="null">electrons</SPAN> <SPAN class=hps closure_uid_yhe898="18978" Pc="null">leak</SPAN> <SPAN class=hps closure_uid_yhe898="18979" Pc="null">out of</SPAN> <SPAN class="hps atn" closure_uid_yhe898="18980" Pc="null">MT-</SPAN><SPAN closure_uid_yhe898="18981" Pc="null">sphere</SPAN><SPAN closure_uid_yhe898="18982" Pc="null">!</SPAN><SPAN closure_uid_yhe898="18983" Pc="null">!</SPAN><BR closure_uid_yhe898="19085" Pc="null"><SPAN class=hps closure_uid_yhe898="18984" Pc="null">: WARNING</SPAN><SPAN closure_uid_yhe898="18985" Pc="null">: touch</SPAN><SPAN closure_uid_yhe898="18986" Pc="null">.</SPAN> <SPAN class=hps closure_uid_yhe898="18987" Pc="null">LCOR</SPAN> <SPAN class=hps closure_uid_yhe898="18988" Pc="null">and run</SPAN> <SPAN
class=hps closure_uid_yhe898="18989" Pc="null">scf</SPAN><SPAN class=atn closure_uid_yhe898="18990" Pc="null">-</SPAN><SPAN closure_uid_yhe898="18991" Pc="null">cycle</SPAN> <SPAN class=hps closure_uid_yhe898="18992" Pc="null">overlap</SPAN> <SPAN class=hps closure_uid_yhe898="18993" Pc="null">with</SPAN> <SPAN class=hps closure_uid_yhe898="18994" Pc="null">core</SPAN> <SPAN class=hps closure_uid_yhe898="18995" Pc="null">density</SPAN><BR closure_uid_yhe898="19086" Pc="null"><SPAN class=hps closure_uid_yhe898="18996" Pc="null">: WARNING</SPAN><SPAN closure_uid_yhe898="18997" Pc="null">: Gold:</SPAN> <SPAN class=hps closure_uid_yhe898="18998" Pc="null">rerun</SPAN> <SPAN class=hps closure_uid_yhe898="18999" Pc="null">lstart</SPAN> <SPAN class=hps closure_uid_yhe898="19000" Pc="null">with</SPAN> <SPAN class=hps closure_uid_yhe898="19001" Pc="null">lower</SPAN> <SPAN class=hps closure_uid_yhe898="19002" Pc="null">E</SPAN><SPAN closure_uid_yhe898="19003"
Pc="null">-core</SPAN> <SPAN class=hps closure_uid_yhe898="19004" Pc="null">separation</SPAN> <SPAN class=hps closure_uid_yhe898="19005" Pc="null">energy</SPAN><BR closure_uid_yhe898="19087" Pc="null"><BR closure_uid_yhe898="19088" Pc="null"><SPAN class=hps closure_uid_yhe898="19006" Pc="null">WARNING</SPAN><SPAN closure_uid_yhe898="19007" Pc="null">:</SPAN> <SPAN class=hps closure_uid_yhe898="19008" Pc="null">R0</SPAN> <SPAN class=hps closure_uid_yhe898="19009" Pc="null">for</SPAN> <SPAN class=hps closure_uid_yhe898="19010" Pc="null">atom</SPAN> <SPAN class=hps closure_uid_yhe898="19011" Pc="null">Z =</SPAN> <SPAN class=hps closure_uid_yhe898="19012" Pc="null">-4</SPAN> <SPAN class=hps closure_uid_yhe898="19013" Pc="null">34.00</SPAN> <SPAN class=hps closure_uid_yhe898="19014" Pc="null">too big</SPAN><BR closure_uid_yhe898="19089" Pc="null"><BR closure_uid_yhe898="19090" Pc="null"><SPAN class=hps closure_uid_yhe898="19015" Pc="null">lstart</SPAN> <SPAN
class=hps closure_uid_yhe898="19016" Pc="null">ENDS</SPAN><BR closure_uid_yhe898="19091" Pc="null"><SPAN class=hps closure_uid_yhe898="19017" Pc="null">0.028</SPAN> <SPAN class=hps closure_uid_yhe898="19018" Pc="null">0.498u</SPAN> <SPAN class=hps closure_uid_yhe898="19019" Pc="null">0:00.60</SPAN> <SPAN class=hps closure_uid_yhe898="19020" Pc="null">85.0%</SPAN> <SPAN class=hps closure_uid_yhe898="19021" Pc="null">0 +0</SPAN> <SPAN class=hps closure_uid_yhe898="19022" Pc="null">k</SPAN> <SPAN class=hps closure_uid_yhe898="19023" Pc="null">0</SPAN> <SPAN class=hps closure_uid_yhe898="19024" Pc="null">2320</SPAN> <SPAN class=hps closure_uid_yhe898="19025" Pc="null">1768</SPAN> <SPAN class=hps closure_uid_yhe898="19026" Pc="null">13PF</SPAN> <SPAN class=hps closure_uid_yhe898="19027" Pc="null">io</SPAN> <SPAN style="RIGHT: auto" class=hps closure_uid_yhe898="19028" Pc="null">w</SPAN></STRONG><BR closure_uid_yhe898="19092" Pc="null"><BR
closure_uid_yhe898="19093" Pc="null"><SPAN class=hps closure_uid_yhe898="19029" Pc="null">even though</SPAN> <SPAN class=hps closure_uid_yhe898="19030" Pc="null">I changed</SPAN> <SPAN class=hps closure_uid_yhe898="19031" Pc="null">in the second stage</SPAN> <SPAN class=hps closure_uid_yhe898="19032" Pc="null">R0</SPAN> <SPAN class=hps closure_uid_yhe898="19033" Pc="null">de'initialisation</SPAN> <SPAN class=hps closure_uid_yhe898="19034" Pc="null">"view</SPAN> <SPAN class=hps closure_uid_yhe898="19035" Pc="null">outputnn</SPAN><SPAN closure_uid_yhe898="19036" Pc="null">"</SPAN> <SPAN class=hps closure_uid_yhe898="19037" Pc="null">as shown.</SPAN><BR closure_uid_yhe898="19094" Pc="null"><SPAN class=hps closure_uid_yhe898="19038" Pc="null">When I</SPAN> <SPAN class=hps closure_uid_yhe898="19039" Pc="null">run</SPAN> <SPAN class="hps atn" closure_uid_yhe898="19040" Pc="null">SCF-</SPAN><SPAN closure_uid_yhe898="19041" Pc="null">cycle</SPAN> <SPAN
class=hps closure_uid_yhe898="19042" Pc="null">it stops at</SPAN> <SPAN class=hps closure_uid_yhe898="19043" Pc="null">uplapw1</SPAN> <SPAN class=hps closure_uid_yhe898="19044" Pc="null">it displays</SPAN><SPAN closure_uid_yhe898="19045" Pc="null">:</SPAN><BR closure_uid_yhe898="19095" Pc="null"><STRONG style="RIGHT: auto"><SPAN style="RIGHT: auto" class=hps closure_uid_yhe898="19046" Pc="null">Error in</SPAN> <SPAN class=hps closure_uid_yhe898="19047" Pc="null">LAPW1</SPAN><BR closure_uid_yhe898="19096" Pc="null"> <SPAN class=hps closure_uid_yhe898="19048" Pc="null">SELECT</SPAN> <SPAN class=hps closure_uid_yhe898="19049" Pc="null">- no</SPAN> <SPAN class=hps closure_uid_yhe898="19050" Pc="null">energy</SPAN> <SPAN class=hps closure_uid_yhe898="19051" Pc="null">limits</SPAN> <SPAN class=hps closure_uid_yhe898="19052" Pc="null">found for</SPAN> <SPAN class=hps closure_uid_yhe898="19053" Pc="null">L =</SPAN> <SPAN class=hps
closure_uid_yhe898="19054" Pc="null">0</SPAN><BR closure_uid_yhe898="19097" Pc="null"> <SPAN class=hps closure_uid_yhe898="19055" Pc="null">SELECT</SPAN> <SPAN class="hps atn" closure_uid_yhe898="19056" Pc="null">- E-</SPAN><SPAN closure_uid_yhe898="19057" Pc="null">E</SPAN><SPAN closure_uid_yhe898="19058" Pc="null">-top</SPAN> <SPAN class=hps closure_uid_yhe898="19059" Pc="null">bottom</SPAN> <SPAN class=hps closure_uid_yhe898="19060" Pc="null">-10.31100</SPAN> <SPAN style="RIGHT: auto" class=hps closure_uid_yhe898="19061" Pc="null">-200.00000</SPAN></STRONG></LI>
<LI style="RIGHT: auto"><SPAN style="RIGHT: auto" class=hps closure_uid_yhe898="19061" Pc="null"><SPAN class=hps closure_uid_yhe898="19596" Pc="null">Please</SPAN> <SPAN class=hps closure_uid_yhe898="19597" Pc="null">I</SPAN> <SPAN class=hps closure_uid_yhe898="19598" Pc="null">really need your</SPAN> <SPAN class=hps closure_uid_yhe898="19599" Pc="null">help and</SPAN> <SPAN class=hps closure_uid_yhe898="19600" Pc="null">thank you in advance</SPAN><BR closure_uid_yhe898="19605" Pc="null"><SPAN class=hps closure_uid_yhe898="19601" Pc="null">cordially</SPAN> <SPAN class=hps closure_uid_yhe898="19602" Pc="null">mouna</SPAN> <SPAN class=hps closure_uid_yhe898="19603" Pc="null">Mesbahi</SPAN></SPAN></LI></div></body></html>