<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div id="yiv8934416476"><div><div class="" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; font-size: 12pt;"><div id="yiv8934416476yui_3_13_0_1_1383293215767_3489">Dear All</div><div id="yiv8934416476yui_3_13_0_1_1383293215767_3489">I am facing the problem in RMT valves, when i am doing the initialization, so this give me error in RMT's i.e. <br>:WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!<br>:WARNING: touch .lcore and run scf-cycle with core density superposition<br>:WARNING: Or: rerun lstart with lower E-core separation energy <br>:WARNING: ORBITAL:
4P* -9.908 -9.903<br>:WARNING: ORBITAL: 4P -9.097 -9.091<br><br>:WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!<br>:WARNING: touch .lcore and run scf-cycle with core density superposition<br>:WARNING: Or: rerun lstart with lower E-core separation energy <br>:WARNING: ORBITAL: 4P* -9.908 -9.903<br>:WARNING: ORBITAL: 4P -9.097 -9.091<br><br>:WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!<br>:WARNING: touch .lcore and run scf-cycle with core density superposition<br>:WARNING: Or: rerun lstart with lower
E-core separation energy <br>:WARNING: ORBITAL: 4P* -9.908 -9.903<br>:WARNING: ORBITAL: 4P -9.097 -9.091<br>LSTART ENDS<br>1.868u 0.119s 0:06.81 28.9% 0+0k 0+0io 0pf+0w<br>WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!<br>WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!<br>WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!<br>So i increased<br>SELECT ENERGY to separate core and valence states:<br> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br> ALTERNATIVELY: specify charge localization<br> (between 0.97 and 1.0) to select core state<br>from -6.0 to -9.0<br>again this was leak out and so i went to structure file it's selected RMT
was 1.71 so i increased to 2.50. But still RMT leak out.<br>So please help me what should i do.<br>with regards<br>Kalsoom<br></div></div></div></div></div></body></html>