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 <[email protected]> wrote: > 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 > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > >
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