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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>To All Out There:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Have any in the community done a PWscf LDA+U calculation for
NiO (and/or CoO or CuO(tenorite)) as a “homework problem” or “exercise,”
similar to Example 25 (FeO, wustite)? If not, I’ll try doing some by
myself.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I’m pretty familiar with the recent literature on NiO
since the development of LDA+U methods, but if someone wants to point me to
what they consider the “champion paper” on the electronic structure
of NiO, that is, one that gets the Hubbard or Adler-Brooks gap right with the
least amount of empirical futzing around, I’m all ears.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>-Paul<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><strong><b><i><font size=4 face="Comic Sans MS"><span
style='font-size:13.5pt;font-family:"Comic Sans MS";font-style:italic'>Paul M.
Grant, PhD</span></font></i></b></strong><o:p></o:p></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Principal, W2AGZ Technologies</span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Visiting Scholar, Applied Physics, <st1:place w:st="on"><st1:PlaceName
w:st="on">Stanford</st1:PlaceName> <st1:PlaceType w:st="on">University</st1:PlaceType></st1:place></span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>EPRI Science Fellow (Retired)</span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>IBM Research Staff Member Emeritus</span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><a href="mailto:w2agz@pacbell.net"><strong><b><font
color=black face=Arial><span style='font-family:Arial;color:windowtext;
text-decoration:none'>w2agz@pacbell.net</span></font></b></strong></a></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><a href="http://www.w2agz.com/"><strong><b><font
color=black face=Arial><span style='font-family:Arial;color:windowtext;
text-decoration:none'>http://www.w2agz.com</span></font></b></strong></a></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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