<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym18_1_1459026624537_15055">Dear sikander.</div><div id="yui_3_16_0_ym18_1_1459026624537_15056" dir="ltr">rerun lstart with lower E-core separation energy: in your case fixe it to -11Ry.</div><div id="yui_3_16_0_ym18_1_1459026624537_15233" dir="ltr">(or resert RMT reduction)<br></div><div id="yui_3_16_0_ym18_1_1459026624537_15226" dir="ltr"><br></div><div id="yui_3_16_0_ym18_1_1459026624537_15232" dir="ltr">with best<br> </div><div id="yui_3_16_0_ym18_1_1459026624537_14940"><span></span></div><div id="yui_3_16_0_ym18_1_1459026624537_14977"> </div><div id="yui_3_16_0_ym18_1_1459026624537_14958" class="signature"><div id="yui_3_16_0_1_1453821081256_6989"><i id="yui_3_16_0_ym18_1_1459026624537_14978">******************************************************<br><span style="background-color:rgb(112, 172, 237);"><b>Nacir GUECHI</b></span><br></i></div><div id="yui_3_16_0_1_1453821081256_6985"><i>Docteur en Physique du solide.</i></div><div id="yui_3_16_0_1_1453821081256_6981"><i>Enseignant-Chercheur à l'université du <a rel="nofollow" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite class="_Rm">www.<b>univ-media</b>.dz</cite>).</i></div><div id="yui_3_16_0_1_1453821081256_6975"><i>Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div><div id="yui_3_16_0_1_1453821081256_7000"><i><a rel="nofollow" id="yui_3_16_0_1_1453821081256_6999" target="_blank" href="http://laboratoires.univ-setif.dz/L.E.S.I.M.S/">http://laboratoires.univ-setif.dz/L.E.S.I.M.S/</a></i></div></div> <div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font face="Arial" size="2"> Le Samedi 26 mars 2016 12h07, sikander Azam <sikander.physicst@gmail.com> a écrit :<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv2866544678"><div dir="ltr">Dear All<div>I have the following problem, please help me how to fix it.<br><div><br></div><div><div> </div><div> SELECT ENERGY to separate core and valence states:</div><div> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)</div><div> ALTERNATIVELY: specify charge localization</div><div> (between 0.97 and 1.0) to select core state</div><div>-6.0</div><div><br></div><div>:WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div><div>:WARNING: ORBITAL: 5P -6.497 -6.495</div><div>:WARNING: ORBITAL: 4F -10.940 -10.939</div><div><br></div><div>:WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div><div>:WARNING: ORBITAL: 5P -6.497 -6.495</div><div>:WARNING: ORBITAL: 4F -10.940 -10.939</div><div><br></div><div>:WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div><div>:WARNING: ORBITAL: 5P -6.497 -6.495</div><div>:WARNING: ORBITAL: 4F -10.940 -10.939</div><div><br></div><div>:WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 4D* -7.724 -7.721</div><div>:WARNING: ORBITAL: 4D -7.505 -7.503</div><div><br></div><div>:WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div><div>:WARNING: ORBITAL: 5P -6.497 -6.495</div><div>:WARNING: ORBITAL: 4F -10.940 -10.939</div><div><br></div><div>:WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 4D* -7.724 -7.721</div><div>:WARNING: ORBITAL: 4D -7.505 -7.503</div><div><br></div><div>:WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 4D* -7.724 -7.721</div><div>:WARNING: ORBITAL: 4D -7.505 -7.503</div><div>LSTART ENDS</div><div>1.427u 0.027s 0:10.38 13.8%<span class="yiv2866544678" style="white-space:pre;"> </span>0+0k 0+7240io 0pf+0w</div><div>WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!</div><div>WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!</div><div>WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!</div><div>WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!</div><div> check La1Bi1S3.outputst how much core charge leaks out </div><div> if you continue, file .lcore will be created and the scf-cycle</div><div> will be run with core-density superposition</div><div> alternatively you can rerun lstart with a smaller ECORE </div></div></div><div><br></div><div><br></div><div>Thanks in advance</div><div>Regards</div><div>sikander</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>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></div></body></html>