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<DIV><FONT face=Verdana size=2><SPAN lang=FR style="mso-ansi-language: FR">
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style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">Dear users and developers,<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman"> <o:p></o:p></FONT></SPAN></P>
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style="MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 15pt; TEXT-ALIGN: left; mso-pagination: widow-orphan"
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style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">I'm trying to calculate the DOS for Ce2O3, according to
the literature “<STRONG>S. Fabris, S. Gironcoli, <st1:place w:st="on">S.
Baroni</st1:place>, G. Vicario, and G. Balducci, Phy. Rev. B 71,
</STRONG><st1:chmetcnv w:st="on" TCSC="0" NumberType="1" Negative="False"
HasSpace="False" SourceValue="41102"
UnitName="”"><STRONG>041102</STRONG>”</st1:chmetcnv>.(Very helpful, Thanks a
lot)</FONT></SPAN></P>
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style="MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 15pt; TEXT-ALIGN: left; mso-pagination: widow-orphan"
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style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">The pseudopotential (PP) of Ce includes(sample1)
semicore state(5p6) or not includes (sample2),
respectively.<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 15pt; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">The band structures were plotted as
following.<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 15pt; TEXT-ALIGN: left; mso-pagination: widow-orphan"
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style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">In my opinion, semicore states(5p6) should be included in
the PP generation process for rare earth elements, such as Ce. Is it
right?<o:p></o:p></FONT></SPAN></B></P>
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style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">Thanks in advance.<o:p></o:p></FONT></SPAN></P>
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align=left><SPAN lang=EN-US
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face="Times New Roman">Best regards,<o:p></o:p></FONT></SPAN></P>
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style="FONT-SIZE: 12pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT
face="Times New Roman">X.Q. Wang<o:p></o:p></FONT></SPAN></P>
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style="mso-ansi-language: FR"><FONT size=3><FONT
face="Times New Roman">=====================================<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-outline-level: 1"><SPAN
lang=FR style="mso-ansi-language: FR"><FONT size=3><FONT
face="Times New Roman">X.Q. Wang <o:p></o:p></FONT></FONT></SPAN></P>
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style="mso-ansi-language: FR"><A href="mailto:wangxinquan@tju.edu.cn"><FONT
face="Times New Roman"
size=3>wangxinquan@tju.edu.cn</FONT></A><o:p></o:p></SPAN></P>
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w:st="on">Chemical Engineering</st1:PlaceName></SPAN></st1:place><SPAN
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w:st="on"><SPAN lang=EN-US>Tianjin</SPAN></st1:PlaceName><SPAN lang=EN-US>
<st1:PlaceType
w:st="on">University</st1:PlaceType></SPAN></FONT></FONT></st1:place></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
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China</FONT></SPAN></P>
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