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
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