[Wien] High-spin, Low-spin calculations.

[Gavin Abo]

I guess you are asking how to set the "Relativistic quantum numbers" 
with case.inst.

See section 6.4.3 (with Table 6.6) starting on page 107 in the WIEN2k 
18.2 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

The initial configuration can be set in case.inst with "instgen_lapw 
-ask" [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10044.html 
].

Though, you need to check the final configuration that comes out of the 
scf [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17516.html 
], because the configuration set in case.inst with instgen_lapw is just 
the initial one that could change:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html

Some other reading material that might be helpful for that:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13124.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14259.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16281.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16286.html


On 9/23/2018 12:07 PM, Dinesh Yadav wrote:
> Dear wien2k users,
>      How to calculate for High-spin, intermediate spin and low-spin 
> configuration.
> Thanks in advance !!
>
> Dinesh Yadav
> Tribhuvan University
> Kathmandu, Nepal