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<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:navy'>When do the LDA+U calculation,
should spin-polarized be selected?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color="#666699" face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:#666699'>Or after lower the
symmetry and run LDA+U without </span></font><font size=1 color=navy
face=Arial><span lang=EN-US style='font-size:9.0pt;font-family:Arial;
color:navy'>spin-polarized?</span></font><font size=1 color="#666699"
face=Arial><span lang=EN-US style='font-size:9.0pt;font-family:Arial;
color:#666699'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Dear user:<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>I calculate the Pr
compound, and use LDA+U, spin-orbital method on <st1:chmetcnv TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="4" UnitName="F"
w:st="on">4f</st1:chmetcnv> orbital electron.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>But the result shows no split in DOS and Band
structure of Pr (<st1:chmetcnv TCSC="0" NumberType="1" Negative="False"
HasSpace="False" SourceValue="4" UnitName="F" w:st="on">4f</st1:chmetcnv>
orbital electron).<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>My .orb file like<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>1 1 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>PRATT, 1.0<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>1 1 3<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>2<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>0.40 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'> .inso file like<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>WFFIL <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> 4
0 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>-10.000
1.5<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> 0
0 1<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> 0
-4.97 0.010 <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> 0
0<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Can you help me.<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:18.0pt'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Best regard<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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