<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span></span></div><pre style="font-size: 12.727272033691406px;">SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
</pre><div>Please try to give -7.0, if this again leak out then give -8.0 and go up to -9.8</div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Monday, February 3, 2014 11:40 AM, Naseem Hassan <raheskoon@gmail.com> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv9558562085"><div dir="ltr"><pre>Dear Users<br><br><br>I tried to stop the charge leakage although I changed the seperation energy up to -10Ry<br></pre><pre>and also reduced the RMT upto 5%. Both of the actions was not able to prevent charge density. Kindly have a look on the information below to understand the problem.<br>
<br><br> SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
:WARNING: 0.965 Te CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 4P* -8.883 -8.883
:WARNING: ORBITAL: 4P -8.169 -8.169
:WARNING: 0.965 Te CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 4P* -8.883 -8.883
:WARNING: ORBITAL: 4P -8.169 -8.169
LSTART ENDS
0.167u 0.008s 0:00.17 94.1% 0+0k 0+960io 0pf+0w<br><br><br></pre><pre>Best Reagrds<br></pre><pre>Naseem <br></pre></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>