[Wien] Optical properties with SO coupling

[Gavin Abo]

Ok, your suggestion sounds good to me.

The WIEN2k 17.1 usersguide [1] states on page 177 in section "8.17 OPTIC 
(calculating optical properties)":

"In spin-polarized cases with spin-orbit only one call to optic, joint 
and/or kram (either up or down) is necessary, since the spins are not 
independent any more and both vector-files are used at the same time."

Unless something has changed [2], if I understand the above statement 
correctly, only the "x kram -up" should be used to use case.jointup for 
the spin-polarized SO case (similar to point 2 marked below in your 
post).  So it may be that this type of calculation is a more recent 
enhancement to the w2web interface (i.e., previous could only be done in 
the terminal only or with the 'single program' feature in w2web), such 
that it might be missing the "-up" for the kram step.

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11186.html

On 10/5/2017 10:19 AM, Fecher, Gerhard wrote:
> Hallo Gavin,
> kram is looking for case.joint, but with spinpolarized SO you create only case.jointup, this was my main concern !
>
> my suggestion was to create something like x joint -up -so or kram -up -so such that
>       either joint creates with spinpolarized SO the case.joint
>       or (point 2) kram uses the case.jointup in case of spinpolarized SO calculations
>
> In spinpolarized cases one has to use addjoint otherwise one has no case.joint, (it seems this happens independent whether one uses SO or not)
> or one has to play other tricks.
> I just mentioned that this may tell you probably why there is a factor of 2 difference in the results.
>
> Note: I checked only with W2WEB not with the command line as I am not at my Linux computer
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden