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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I’ve done a crude search of the pw_forum archives (and
also the manual for PWscf) and was not able to find any mention of a
postpocessing package that would compute from the band eigen-output of pw.x the
(perhaps anisotropic) optical properties (epsilon(omega), refractive indices,
reflectance, sum rules, etc.) of the system under study (such as contained in
the properties portion of the UK packages CASTEP and CRYSTAL). At a very
minimum, one would require computing the imaginary part of the epsilon(omega)
and the plasma tensors (this latter quantity results from the integration of
the dyad product of the k-space directional group velocities over the Fermi
surface of an anisotropic metal). Does a PP tool such as this exist with
the PWscf community?<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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