Dear Wien2Wannier developer/ experts
I noticed couple of strange things in w2w . I am reporting this hoping that
it will help the developers /experts to figure out the problem in w2w,
especially for spin orbit coupling case, which has been floating around for
a while.
1)
As I reported here:
Dear Wien2k developers/users,
hi,
i'm trying to calculate the parity of bands at different K-points (with
inclusion of SOC)
I used the script "$irrep -so" but it seems that space group of my system
is non-symmorphic.
also the k-point i'm interested in lies on the edge of 1st BZ
the output is as
FYI, it is possible to insert two plasma frequencies in case.inkram, but
then two "Gammas for Drude terms" are needed as well for that on the 5th
line [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01671.html
].
On 6/28/2016 3:40 AM, emami seyyed amir abbas wrote:
Dear
Dear Emami Seyyed Abbas,
for spin-polarised systems, you need to run the calculation twice. (Using
x joint -up and x joint -dn etc.) This way, you get permittivity for up
and down separately and have to add them up at the end.
Yours sincerely,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav
Dear users
I am interested in obtaining dielectric curve as a function of energy by
considering intra-band contribution for a half metal compound. I follow these
steps:
1- x joint (mode=6) --- obtaining plasma frequencies for both spin up and down
which is written in .ouputjoint (up/dn)
2- x
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