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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>Dear Wien2K Users:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>Sorry for trouble you again.</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><?xml:namespace prefix = o ns =
"urn:schemas-microsoft-com:office:office" /><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>Now,I have there questions:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman"><STRONG>1,</STRONG> how can I get the charge
transformation from the result? For example, in FeO system, how can I know Fe
atom will be Fe2+ or Fe3+</FONT><SPAN lang=ZH-CN
style="FONT-FAMILY: ËÎÌå; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'">£¿</SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>The :QTL in case.scf is:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>s<SPAN style="mso-spacerun: yes">
</SPAN>p<SPAN
style="mso-spacerun: yes">
</SPAN>d<SPAN style="mso-spacerun: yes"> </SPAN>f<SPAN
style="mso-spacerun: yes">
</SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><FONT face="Times New Roman">gga+u-0.42.scf::QTL001:
0.0656 3.0409 0.9968 0.0082 1.0134 2.0275 0.0000 0.0322 0.4525 0.5121 0.0000
0.0000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><FONT face="Times New Roman">gga+u-0.42.scf::QTL002:
0.0733 3.0486 4.6368 0.0085 1.0166 2.0320 0.0000 0.9198 1.8470 1.8700 0.0000
0.0000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><FONT face="Times New Roman">gga+u-0.42.scf::QTL003:
0.8418 1.9482 0.0107 0.0019 0.6486 1.2996 0.0000 0.0019 0.0046 0.0041 0.0000
0.0000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><FONT face="Times New Roman">gga+u-0.42.scf::QTL001:
0.0733 3.0486 4.6367 0.0085 1.0166 2.0320 0.0000 0.9198 1.8470 1.8700 0.0000
0.0000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><FONT face="Times New Roman">gga+u-0.42.scf::QTL002:
0.0656 3.0409 0.9969 0.0082 1.0134 2.0275 0.0000 0.0322 0.4526 0.5122 0.0000
0.0000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><FONT face="Times New Roman">gga+u-0.42.scf::QTL003:
0.8418 1.9482 0.0107 0.0019 0.6486 1.2996 0.0000 0.0019 0.0046 0.0041 0.0000
0.0000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 9pt"><o:p><FONT
face="Times New Roman"> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>I know there are electron numbers inside muffin-tin, but how can I get
the charge transformation between O and Fe atoms?</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>2, When I calculate <?xml:namespace prefix = st1 ns =
"urn:schemas-microsoft-com:office:smarttags" /><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="4"
UnitName="F">4f</st1:chmetcnv> electron such as Sm, I used U=0.5Ry J=0 at
<st1:chmetcnv w:st="on" TCSC="0" NumberType="1" Negative="False"
HasSpace="False" SourceValue="4" UnitName="F">4f</st1:chmetcnv> electron, but
this is also a peak locates at Fermi-level, I try to use large U, but it is no
improvement. How can I transact with it? <SPAN
style="mso-spacerun: yes"> </SPAN>Using ¨Cso to calculate?</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman">By the way, the :MMI of Sm atom is very large, I know it
is because the spin-up and spin-down electrons in case.inst isn¡¯t equality. But
I don¡¯t know whether it is can be accept in the system, can someone give me
suggestion? Thank you very much</FONT><SPAN lang=ZH-CN
style="FONT-FAMILY: ËÎÌå; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'">£¡</SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman">3</FONT><SPAN lang=ZH-CN
style="FONT-FAMILY: ËÎÌå; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'">£¬</SPAN><FONT
face="Times New Roman">the problem may be too simple, how can I set <SPAN
style="mso-spacerun: yes"> </SPAN>s2p6d6s2<SPAN
style="mso-spacerun: yes"> </SPAN>or s2p6d5s2p1 as ground-state for
<SPAN style="mso-spacerun: yes"> </SPAN>Fe atom? <SPAN
style="mso-spacerun: yes"> </SPAN>Anyway, if I want get the energy
difference between two states, how can I do?</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3></FONT> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3></FONT> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3>Thank you very much for your help!</FONT></P></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV align=left><FONT face=Verdana color=#c0c0c0 size=2>2008-09-11
</FONT></DIV><FONT face=Verdana size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>Research
Associate</SPAN></FONT></DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>GUAN
Pengfei</SPAN></FONT></DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN><SPAN>WPI-AMR Tohoku
University</SPAN></SPAN> </FONT></DIV></FONT></BODY></HTML>