<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="yiv6681659226"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"><div id="yiv6681659226"><div id="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8252"><div class="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8193" id="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8251" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"><div id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_10"><span id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_16">Thank you Sir,</span></div><div class="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8194" id="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_3806" style="color:rgb(0,
0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_16">I have
attached my struct file for you. For RMT I used 2.5 for Sb and 2.0 for S, but when I set automatically RMT and cont.. editing the RMT of the two different atoms become same, i.e. 1.43. Also as you have said I lower </span><span id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_16">the core-separation energy to -8.0 Ry and -10.0 Ry, and I got the same leakage (0.074 for Sb and 0.021 for S).<br clear="none"></span></div><div class="yiv6681659226yqt6263046868" id="yiv6681659226yqt03450"><div class="yiv6681659226yqt2860493927" id="yiv6681659226yqt33929"><div class="yiv6681659226yahoo_quoted" id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_12" style="display: block;"> <br clear="none"> <br clear="none"> <div class="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_3709 yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8196" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"> <div
class="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_3710 yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8197" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Monday, October 14, 2013 3:19 PM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br clear="none"> </font> </div> <div class="yiv6681659226y_msg_container">First guess: Is your struct file correct ???<br clear="none"><br clear="none">Sb is a fairly big atom and usually has large distances to its neighbors.<br clear="none">What is your RMT of Sb.<br clear="none"><br clear="none">If you are forced to use a small RMT for "real" reasons, lower the <br clear="none">core-separation energy to -8.0 Ry. Still core leakage (must be <br clear="none">terrible small spheres ???)<br clear="none"><br clear="none">When using .lcore, your error information is completely unspecific.
<br clear="none">Nobody can help, but I
doubt very much that it has to do with <br clear="none">core-leakage, but the problem might be too large basis set due to <br clear="none">unphysically small spheres,.....<br clear="none"><div class="yiv6681659226yqt9142307546" id="yiv6681659226yqtfd38889"><br clear="none">On 10/14/2013 06:57 AM, Lawal Mohammed wrote:<br clear="none">> Dear users and developers,<br clear="none">><br clear="none">> I am a new user trying to initialize calculation for a (20 atoms) in<br clear="none">> unit cell (a sulfide material) with a Pnma (No.62) spacegroup. My<br clear="none">> problem is I got this warning.<br clear="none">> WARNING: 0.254 Sb CORE electrons leak out of MT-sphere !!!!<br clear="none">> I checked the WIEN2k.outputst for which atom/states the core-leakage<br clear="none">> occurs and rerun lstart with lower core-seperation energy. But still the<br clear="none">> warning appears, then I try to increase RMT, again the
problem persist.<br clear="none">> And when I neglect the core-leakage error thinking that the .lcore will<br clear="none">> created and directs the scf-cycle to peform a superposition of core<br clear="none">> densities, as mentioned in UG. The SCF hangs-up (still hangs-up).<br clear="none">> Furthermore, I got this (Error in LAPW2) in the the case.output file.<br clear="none">> HELP PLEASE!<br clear="none">> Thanks in advance for your response.<br clear="none">> MOHAMMED Lawal<br clear="none">> Universiti Technologi Malaysia</div><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br
clear="none">> <a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">><br clear="none"><br clear="none">-- <br clear="none"><br clear="none"> P.Blaha<br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br
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