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<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>I am trying to calculate
DOS of a type of LaMnO3 that is on the paper of <o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>“<st1:place w:st="on"><st1:PlaceName
w:st="on">Solid</st1:PlaceName> <st1:PlaceType w:st="on">State</st1:PlaceType></st1:place>
Communications, Vol. 101, No. 4, pp.227-281, 1997”, <o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>where, the space group and
unit cell parameters as well as the atom coordinates are following:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>SG: I2/a<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>a=7.790,
b=5.526 c=5.479<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>
x
y z<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>La
1/4
0.502 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Mn
0
0 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>O(1)
1/4
0 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>O(2)
0
0.205 0.294<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>I converted into:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> SG: B2/b <o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>a=5.479,
b=7.790 c=5.526<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>
x
y z<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>La
0
1/4
0.502 <o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Mn
0
0 0<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>O(1) 0
1/4
0 <o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>O(2) 0.294
0
0.205 <o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>But it looks Wien2k
doesn’t recognize it very well.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>I look forward to you.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Best,<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><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='layout-grid-mode:char'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Hui Chen<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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