Dear mauna,<br>1) You can reduce the R0 values for corresponding atom(s) in the case.struct files to get rid of the R0 problem.<br>2) You need a lower energy cutoff to reduce the core leakage.<br><br>check also the RMT values, whether your RMT spheres are touching ?<br>
touching spheres will not work in APW+lo method.<br><br>with regards<br>susanta<br><br><div class="gmail_quote">2011/12/30 Mouna Mesbahi <span dir="ltr"><<a href="mailto:mouna.mesbahi@yahoo.fr">mouna.mesbahi@yahoo.fr</a>></span><br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:times new roman,new york,times,serif;font-size:12pt">
<li>Hello ;<var></var></li>
<li>I am running wien version 11 on a machine of type dell N5010 , fortran compiler pgf and math libraries gcc. </li>
<li><span>I'm working on</span> <span>a</span> <span>spinel</span> <span>structure</span> <span>CuCrZrSe4</span> <span>and I have a</span> <span>problem with</span> <span>it</span> <span>lstart</span> <span>m'affiche</span><span>:</span> <span>Commandline</span><span>: x</span> <span>lstart</span><span>-up</span><br>
<span>Program</span> <span>input</span> <span>is:</span> <span>"</span><span>13</span> <span>-6.0</span><span>"</span><br><br> <b><span>SELECT</span> <span>XCPOT</span><span>:</span><br> <span>recommended:</span> <span>13:</span> <span>GGA</span><span>-</span><span>PBE</span> <span>(</span><span>Perdew</span><span>-</span><span>Burke-</span><span>Ernzerhof</span> <span>96)</span><br>
<span>5</span><span>:</span> <span>LSDA</span><br> <span>11</span><span>: WC-</span><span>GGA</span> <span>(Wu</span><span>-Cohen</span> <span>2006)</span><br> <span>19</span><span>:</span> <span>PBEsol</span><span>-</span><span>GGA</span> <span>(</span><span>Perdew</span> <span>et al.</span> <span>2008)</span><br>
<span>SELECT</span> <span>ENERGY</span> <span>core</span> <span>and</span> <span>valence</span> <span>to</span> <span>Separate</span> <span>states:</span><br> <span>recommended:</span> <span>-6.0</span> <span>Ry</span> <span>(check</span> <span>How Much</span> <span>core</span> <span>charge</span> <span>leaks</span> <span>out of</span> <span>MT-</span><span>sphere</span><span>)</span><br>
<span>Alternatively</span><span>:</span> <span>Specify</span> <span>charge</span> <span>localization</span><br> <span>(between</span> <span>0.97</span> <span>and</span> <span>1.0)</span> <span>to</span> <span>select</span> <span>core</span> <span>state</span><br>
<br><span>WARNING</span><span>:</span> <span>R0</span> <span>for</span> <span>an</span> <span>atom</span> <span>Z =</span> <span>29.00</span> <span>too big</span><br><br><br><span>WARNING</span><span>:</span> <span>R0</span> <span>for</span> <span>atom</span> <span>Z =</span> <span>-2</span> <span>24.00</span> <span>too big</span><br>
<br><br><span>WARNING</span><span>:</span> <span>R0</span> <span>for</span> <span>atom</span> <span>Z =</span> <span>40.00</span> <span>-3</span> <span>too big</span><br><br><br><span>: WARNING:</span> <span>CORE</span> <span>0667</span> <span>Zr</span> <span>electrons</span> <span>leak</span> <span>out of</span> <span>MT-</span><span>sphere</span><span>!</span><span>!</span><br>
<span>: WARNING</span><span>: touch</span><span>.</span> <span>LCOR</span> <span>and run</span> <span>scf</span><span>-</span><span>cycle</span> <span>overlap</span> <span>with</span> <span>core</span> <span>density</span><br>
<span>: WARNING</span><span>: Gold:</span> <span>rerun</span> <span>lstart</span> <span>with</span> <span>lower</span> <span>E</span><span>-core</span> <span>separation</span> <span>energy</span><br><br><span>WARNING</span><span>:</span> <span>R0</span> <span>for</span> <span>atom</span> <span>Z =</span> <span>-4</span> <span>34.00</span> <span>too big</span><br>
<br><span>lstart</span> <span>ENDS</span><br><span>0.028</span> <span>0.498u</span> <span>0:00.60</span> <span>85.0%</span> <span>0 +0</span> <span>k</span> <span>0</span> <span>2320</span> <span>1768</span> <span>13PF</span> <span>io</span> <span>w</span></b><br>
<br><span>even though</span> <span>I changed</span> <span>in the second stage</span> <span>R0</span> <span>de'initialisation</span> <span>"view</span> <span>outputnn</span><span>"</span> <span>as shown.</span><br>
<span>When I</span> <span>run</span> <span>SCF-</span><span>cycle</span> <span>it stops at</span> <span>uplapw1</span> <span>it displays</span><span>:</span><br><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>E</span><span>-top</span> <span>bottom</span> <span>-10.31100</span> <span>-200.00000</span></b></li>
<li><span><span>Please</span> <span>I</span> <span>really need your</span> <span>help and</span> <span>thank you in advance</span><br><span>cordially</span> <span>mouna</span> <span>Mesbahi</span></span></li></div></div>
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<br></blockquote></div><br>