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<DIV><FONT face=Arial size=2>Dear Travis,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thank you very much for your reply. MT radii
were set automatically by using the w2web interface with proper
values but then changed by setrmt with a very low value for B atom.
</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Best regards,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Christine Frayret</FONT></DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=tsefzik@chemistry.ohio-state.edu
href="mailto:tsefzik@chemistry.ohio-state.edu">Travis Sefzik</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Thursday, February 16, 2006 2:17
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] core electrons
leaking out of MT-sphere</DIV>
<DIV><BR></DIV>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. Schweitzer<BR>33608 Pessac Cedex -
France<BR>Tél. 33 (0) 540002657<BR>Fax 33 (0) 540002761</DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV></FONT></DIV>
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<DIV>---</DIV>
<DIV>Travis Sefzik</DIV>
<DIV>Grandinetti Group</DIV>
<DIV>Chemistry Department</DIV>
<DIV>The Ohio State University</DIV>
<DIV>120 W. 18th Ave.</DIV>
<DIV>Columbus, OH 43210</DIV>
<DIV><BR></DIV>
<DIV>phone: (614) 292-8064</DIV>
<DIV>fax: (614) 292-0559</DIV>
<DIV>email: <A
href="mailto:tsefzik@chemistry.ohio-state.edu">tsefzik@chemistry.ohio-state.edu</A></DIV>
<DIV>home: <A
href="http://www.chemistry.ohio-state.edu/~tsefzik">www.chemistry.ohio-state.edu/~tsefzik</A></DIV><BR
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