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<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
</DIV>
<DIV> </DIV>
<DIV> 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. Schweitzer<BR>33608 Pessac Cedex -
France<BR>Tél. 33 (0) 540002657<BR>Fax 33 (0) 540002761</DIV>
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