First, WIEN2k 14.1 is expected to essentially give incorrect results for
optical property calculations (because the normalization was not
correct). Thus, the bug reports:
https://www.mail-archive.com/[email protected]/msg16011.html
https://www.mail-archive.com/[email protected]/msg15724.html
Thus, to use the corrected code, you would have to use WIEN2k 17.1.
However, there seems to still be a slight bug in WIEN2k 17.1 with just a
spin-polarized SO optic calculation as was recently discussed (where the
results are off by a factor of 2):
https://www.mail-archive.com/[email protected]/msg16524.html
Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1
usersguide on page 102. It states there that this is only used with a
spin-polarized calculation (runsp_lapw) when it says:
"It should be called for spin-polarized optics calculations ..."
So, you don't use it with a non-spin polarized calculation (run_lapw).
The addjoint-updn_lapw is also not used with SO calculations [
https://www.mail-archive.com/[email protected]/msg07551.html
]:
run_lapw -so
runsp_lapw -so
I suggest that you read the post about how Imag(epsilon) can be plotted
separately, but not the Real(epsilon):
https://www.mail-archive.com/[email protected]/msg12116.html
On 10/6/2017 11:34 PM, lokanath patra wrote:
So what I understood is:
If I want to calculate the total optical properties of the compound, I
have to run addjoint_updn -lapw then I should proceed with x kram.
If I want to calculate the spin resolved optical properties, then I
have to run x joint -up/dn and then x kram -up/dn. No need to run
addjoint_updn -lapw.
(I am using Wien2k version 14.1)
Correct me if I am wrong.
Regards,
Lokanath.
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