Unfortunately I cannot help "out of the box".
In SRC_templates there are a couple of case.cf* files, giving you
several examples of different splittings/couplings.
If you study these examples, it should be possible to create a special
splitting.
Otherwise, maybe QSPLIT=-1 should be suffici
Dear Tatsuya,
For l=2, you will list 10 coefficient for each projection
-2+(R/I) -1+ 0+ 1+ 2+ -2--1- 0-1-2-(R/I :
real, imaginary , +/- spin , -2~2 lz)
The phase factors for spherical harmonics in Wien2k is somehow different
from those of usual convention
I remembe
Dear Professor Blaha,
Thank you very much for your prompt reply, but it seems that
my previous question was not clear enough.
What I want to calculate is the SOC splitting in the t2g manifold,
rather than the SOC splitting in the five d orbitals.
This is usually done with Jeff, rather tha
It is NOT necessary to use your own case.cf file.
There are standard options for case.inq to obtain the j1/2-3/2
Use QSPLIT=0 (or -1).
On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote:
Dear WIEN2k users,
I am intersted in materials with strong spin-orbit coupling and now
trying
to calculate t
Dear WIEN2k users,
I am intersted in materials with strong spin-orbit coupling and now
trying
to calculate the electronic structure of Sr2IrO4 without spin
polarization.
Using wien2k but without using wannier, I want to reproduce the PDOS
projected onto Jeff=1/2 and 3/2, as was done in Fig.
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