[Wien] Calulating optical property with spin-orbit coupling

[Moon, Chang-Youn]

Dear users,

 

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.

 

Thanks,

 

Chang-Youn Moon

National Renewable Energy Laboratory

 

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