[Wien] updated email for -SP+SO case

[Gavin Abo]

1. Another user had to calculate plasma frequency for a half metallic [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07695.html 
].  So it is likely that you need to do it to.

2. Yes, you must recompile the optic package after replacing joint.f 
because it is a Fortran source code file and not a script, .

3. Sorry, I don't know.

Instead of plotting the spin up/dn band structure next to the DOS

https://www.researchgate.net/figure/257076112_fig8_FIG-8-Total-DOS-and-Band-Structure-of-Co-2-TiSb-using-the-LSDAU

it may be that you need to plot the fat band structure and PDOS (partial 
DOS) next to each other.

I don't know of WIEN2k program or script to do that.  So you would 
likely have to plot it by hand in software like Origin [ 
http://www.originlab.com/ ].  Or if you're good a programming, maybe you 
could make a script similar to what someone had did for VASP:

http://gvallver.perso.univ-pau.fr/?p=587

Spaghetti-primavera on the unsupported page [ 
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ ] might be 
helpful for creating the fat band (or band-character) plot.

COHP or COOP might also help with this:

http://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=2

Unfortunately, that is not currently implement for WIEN2k:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16542.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16543.html


On 10/21/2017 3:06 PM, Dr. K. C. Bhamu wrote:
> Thank you very much Gavin for more clarification.
>
> Now I have few more queries, please see :
>
>
> For the -sp with -so, the spin orbit couples the spin up and dn 
> together.  So it seems that you can only get a single mixed 
> metallic-semiconductor case as you have mentioned above.
>
> 1. As the system is halfmetal, should I follow the steps to be done 
> for metals (calculations of plasma frequency)? I am not sure for this 
> as we are changing TETRA to 101.0.
> 2. Need to recompile optic package? I am 100 % sure just for confirmation.
>
> 3.  As mnetioned in one of the thread of prof. Prof. peter (and your 
> above statment):
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00607.html
>
>
> " X spaghetti -so -up   or   -dn gives the "same" bandstructure, only 
> the "fat-band" representation will be different, since up and dn-spin 
> projections are different.
>
> So how we correlate density of states with band structure  as we are 
> able to get DOS for -up and -dn ?
>
>
>
> Kind regards
>
> Bhamu

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