[Wien] Optical properties with SO coupling

[Gavin Abo]

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/wien@zeus.theochem.tuwien.ac.at/msg16011.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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/wien@zeus.theochem.tuwien.ac.at/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/wien@zeus.theochem.tuwien.ac.at/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/wien@zeus.theochem.tuwien.ac.at/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.