<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Christine,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Raise the value for your muffin-tin radii. See for additional guidance:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><A href="http://www.wien2k.at/reg_user/faq/rmt.html">http://www.wien2k.at/reg_user/faq/rmt.html</A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I imagine that there are additional thoughts that the other WIEN mailing list members have, but this should give you a place to start from.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>-t</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR><DIV><DIV>On Feb 16, 2006, at 8:08 AM, Christine Frayret wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"> <DIV><FONT face="Arial" size="2"> <DIV><FONT face="Arial" size="2">Dear WIEN users,<BR><BR> I am trying to calculate electronic structure of YBO3. The spacegroup of the compound is P63/m (No. 176), i.e. I have an hexagonal cell. There are 1 Y, 2 O and 1 B atoms in the asymmetric unit. The atoms are located at the special positions 2b(Y), 4f(O1), 6h(O2) and 6h(B). I have tried to choose an energy of -6.0 Ry to separate core and valence states and I get the following message in case.outputst: </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT size="2"><FONT face="Arial"><STRONG>WARNING: <U>0.018525</U> CORE electrons leak out of MT-sphere !!!!</STRONG> for the <STRONG>B atom</STRONG>. </FONT></FONT></DIV> <DIV><FONT size="2"><FONT face="Arial"></FONT></FONT> </DIV> <DIV><FONT size="2"><FONT face="Arial"> The value of charge leaking out of MT-sphere is quite high. However, I can't choose a lower value than <STRONG>-6.0 Ry</STRONG> in the initialization to reduce the amount of charge leaking out of MT-sphere since 1S state of B atom must be a core state and not a valence one. </FONT></FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"><U>file case.outputst</U>: </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"> <DIV><FONT face="Arial" size="2">B 6h </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"> 1S -13.26981 -13.24848<BR> 2S -0.72759 -0.63918<BR> 2P* -0.29494 -0.21582 </FONT></DIV></FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"> TOTAL CORE-CHARGE: 2.000000<BR> TOTAL CORE-CHARGE INSIDE SPHERE: 1.981475<BR> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.018525</FONT></DIV> <DIV> </DIV> <DIV><FONT face="Arial" size="2">WARNING: 0.018525 CORE electrons leak out of MT-sphere !!!! </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"> </FONT><FONT face="Arial" size="2">O 4f </FONT></DIV><FONT face="Arial" size="2"> <DIV> </DIV> </FONT><DIV><FONT face="Arial" size="2"> 1S -37.83576 -37.74537<BR> 2S -1.85285 -1.61423<BR> 2P* -0.75278 -0.52946<BR> 2P -0.75000 -0.52695</FONT></DIV> <DIV><FONT face="Arial" size="2"> </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2">O 6h </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"> 1S -37.83576 -37.74537<BR> 2S -1.85285 -1.61423<BR> 2P* -0.75278 -0.52946<BR> 2P -0.75000 -0.52695 </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2">Y 2b </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV><FONT face="Arial" size="2"> 1S -1239.20251 -1239.20277<BR> 2S -169.78495 -169.78104<BR> 2P* -154.98000 -154.97731<BR> 2P -149.33897 -149.33610<BR> 3S -27.09846 -27.09637<BR> 3P* -21.65378 -21.65142<BR> 3P -20.77201 -20.76977<BR> 3D* -11.19514 -11.19155<BR> 3D -11.03748 -11.03391<BR> 4S -3.53376 -3.50451<BR> 4P* -2.13465 -2.09987<BR> 4P -2.02843 -1.99257<BR> 4D* -0.20399 -0.16511<BR> 5S -0.31202 -0.28586 </FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV>Any help would be gratefully appreciated. Many thanks in advance. </DIV> <DIV> </DIV> <DIV><FONT face="Arial" size="2">Regards,</FONT></DIV> <DIV> </DIV> <DIV><FONT face="Arial" size="2">Christine Frayret</FONT></DIV> <DIV><FONT face="Arial" size="2"></FONT> </DIV> <DIV>ICMCB-CNRS<BR>87, Av. Dr. A. 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