[Wien] updated email for -SP+SO case

[Dr. K. C. Bhamu]

Thank you very much Gavin for detailed help. It is very helpful for us.


Bhamu


On Sun, Oct 22, 2017 at 3:59 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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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