1. Another user had to calculate plasma frequency for a half metallic [
https://www.mail-archive.com/[email protected]/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/[email protected]/msg16542.html
https://www.mail-archive.com/[email protected]/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/[email protected]/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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