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<DIV><FONT face=Arial size=2>
<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV>I had mailed the following a fews days back but have not received any
response. Could anyone please help!</DIV>
<DIV>I repeat the problem :</DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>I am not able to optimise the structure of Fe2O3. I
do not get a minimum with lapw (volumes -8.5 to 9)) as well as lapw with -so
(volumes -7 to 4). I used the experimental values for cell parameters so optimum
volume ought to be within these ranges.
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><B><FONT
face="Times New Roman"><FONT size=3>Inputs were :</FONT></FONT></B></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman">a (A<SUP>0</SUP>) = 5.035<SPAN
style="mso-spacerun: yes"> </SPAN>c
(A<SUP>0</SUP>) = 13.72<SPAN style="mso-spacerun: yes">
</SPAN></FONT><SPAN
style="FONT-FAMILY: Symbol; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'; mso-char-type: symbol; mso-symbol-font-family: Symbol"><SPAN
style="mso-char-type: symbol; mso-symbol-font-family: Symbol">a</SPAN></SPAN><FONT
face="Times New Roman"> =</FONT><SPAN
style="FONT-FAMILY: Symbol; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'; mso-char-type: symbol; mso-symbol-font-family: Symbol"><SPAN
style="mso-char-type: symbol; mso-symbol-font-family: Symbol">b</SPAN></SPAN><FONT
face="Times New Roman"> =90.00<SPAN
style="mso-spacerun: yes">
</SPAN></FONT><SPAN
style="FONT-FAMILY: Symbol; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'; mso-char-type: symbol; mso-symbol-font-family: Symbol"><SPAN
style="mso-char-type: symbol; mso-symbol-font-family: Symbol">d</SPAN></SPAN><FONT
face="Times New Roman">=120.00</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Space group:<SPAN style="mso-spacerun: yes">
</SPAN>167_R-3c</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman">Atom 1: Fe<SPAN style="mso-spacerun: yes">
</SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>RMT=1.9<SPAN
style="mso-spacerun: yes"> </SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Positions:</FONT></P>
<TABLE
style="BORDER-RIGHT: medium none; BORDER-TOP: medium none; BORDER-LEFT: medium none; BORDER-BOTTOM: medium none; BORDER-COLLAPSE: collapse; mso-border-alt: solid windowtext .5pt; mso-padding-alt: 0in 5.4pt 0in 5.4pt"
cellSpacing=0 cellPadding=0 border=1>
<TBODY>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: windowtext 0.5pt solid; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">X</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: windowtext 0.5pt solid; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">Y</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: windowtext 0.5pt solid; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">Z</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.3519208</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.3519208</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.3519208</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.6480792</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.6480792</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.6480792</FONT></P></TD></TR>
<TR style="HEIGHT: 10.5pt">
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; HEIGHT: 10.5pt; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.8519208</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; HEIGHT: 10.5pt; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.8519208</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; HEIGHT: 10.5pt; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.8519208</FONT></P></TD></TR>
<TR style="HEIGHT: 16.5pt">
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; HEIGHT: 16.5pt; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.1480792</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; HEIGHT: 16.5pt; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.1480792</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; HEIGHT: 16.5pt; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.1480792</FONT></P></TD></TR></TBODY></TABLE>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Atom 2: O</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>RMT=1.7</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Positions:</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <?xml:namespace prefix = o ns =
"urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></P>
<TABLE
style="BORDER-RIGHT: medium none; BORDER-TOP: medium none; BORDER-LEFT: medium none; BORDER-BOTTOM: medium none; BORDER-COLLAPSE: collapse; mso-border-alt: solid windowtext .5pt; mso-padding-alt: 0in 5.4pt 0in 5.4pt"
cellSpacing=0 cellPadding=0 border=1>
<TBODY>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: windowtext 0.5pt solid; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">X</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: windowtext 0.5pt solid; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">Y</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: windowtext 0.5pt solid; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">Z</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.943752</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.5562480</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.25</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.0562480</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.4437520</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.75</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.5562480</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.25</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.9437520</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.4437520</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.75</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.0562480</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.25</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.9537520</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.5562480</FONT></P></TD></TR>
<TR>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: windowtext 0.5pt solid; WIDTH: 1.2in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=115>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.75</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 81pt; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=108>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.0562480</FONT></P></TD>
<TD
style="BORDER-RIGHT: windowtext 0.5pt solid; PADDING-RIGHT: 5.4pt; BORDER-TOP: #ece9d8; PADDING-LEFT: 5.4pt; PADDING-BOTTOM: 0in; BORDER-LEFT: #ece9d8; WIDTH: 1.25in; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 0.5pt solid; BACKGROUND-COLOR: transparent; mso-border-left-alt: solid windowtext .5pt; mso-border-top-alt: solid windowtext .5pt"
vAlign=top width=120>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman">0.4437520</FONT></P></TD></TR></TBODY></TABLE>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>No of symmetry operation =12</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>NN-Dist =3.62088 (default)</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Exchange correlation potential: 13-GGA </FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Energy to separate core and semi core = -8.00</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>RMT <SUP>*</SUP> K<SUB>max </SUB><SPAN
style="mso-spacerun: yes"> </SPAN>= 7.5</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>k-points=
600 (optimized)</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><B><FONT face="Times New Roman"
size=3>Without Spin – polarization:</FONT></B></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3> run_lapw –I –i 20 –ec 0.00001 –cc 0.0001 </FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3></FONT> </P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><B>Non spin-polarized but with spin-orbit
interaction</B>:</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>run_lapw –so –cc 0.0001.</FONT></P></FONT></DIV>
<P><FONT face="Times New Roman" size=3>Thank you in anticipation,</FONT>
<P><FONT face="Times New Roman"
size=3>Chandrika</FONT></P></FONT></DIV></BODY></HTML>