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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Well, I guess I’ve just fixed the
problem by recovering a few lines which were commented out originally in lapw2.F,
describing that in the case of including SO, just artificially increase
the number of electrons twice (elecn=elecn*2.0d0, around line 207 in lapw2.F)
then estimate the Fermi level, and then recover the number of electrons to the
original value. After modifying the code that way, lapw2 estimates the Fermi
level correctly with –SO flag, and the resultant optical spectra also
seems correct. Do you have any comment about this?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Chang-Youn <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b>Moon, Chang-Youn<br>
<b><span style='font-weight:bold'>Sent:</span></b> Tuesday, September 27, 2005
3:30 PM<br>
<b><span style='font-weight:bold'>To:</span></b>
wien@zeus.theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Subject:</span></b> [Wien] Calulating optical
property with spin-orbit coupling</span></font><o:p></o:p></p>
</div>
<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=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dear users,<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 trying to calculate the optical property of an
semiconductor material, and I’m following the user’s guide for
non-spin polarized calculation with spin-orbit (SO) interaction (page
127). When I didn’t include the SO switch, the resultant optical spectra
( the imaginary part of dielectric matrix) seemed to be reasonable, but when I
did include the SO, the spectra seemed to be very strange. I guess it resulted
from the erroneous estimation of Fermi level in executing lapw2 with
–fermi and –so switch to generate weight files. When SO is
included, the number of band becomes doubled because in this case the spin-up
and spin-down states merge. Then, the number of occupied band should be also
doubled, but I found that the lapw2 execution with –fermi and –so
switch also just gave me the same number of occupied band with the case without
–so switch, and hence giving erroneously low value of Fermi level.
I tried to fix this problem by goring through the source codes, but I
couldn’t. Do you think this is definitely a bug of the program, or I did
something wrong? I attach the first few lines (for one k-point) of
‘case.weight’ files with (case.weight1) and without (case.weight2)
–SO flag in executing lapw2 with –fermi flag. You’ll see the
evident error in determining the Fermi level in the latter case comparing to
the former one. I’m using wien2k version 3 released on 18/01/2003.<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'>Thanks,<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'>Chang-Youn Moon<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>National Renewable Energy Laboratory<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>
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