[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

Madhav Ghimire ghimire.mpg at gmail.com
Wed Apr 11 06:33:02 CEST 2012


Dear wien2k developers and users,
    Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The guidance
from Prof. Blaha is greatly appreciated for identifying the problem with
initso_lapw and sending me the proper file. That matter is solved and the
scf cycles converges smoothly for serial version (for parallel version with
32 CPU, I still observe crash in lapw2 etc) PC.
Now I have one more problem to post. The problem is in DOS plot for spin-up
and spin-down cases. While performing the LAPW2 calculation, I observed two
different structure of DOS for spin-up and spin-down.  Could anyone tell me
how the DOS cases differ from that of band structure. If this case is
correct I would like to know the reason. If not correct, how can I correct.
By the way, In band structure, I get the coupled bandstructure for spin-up
and spin down (I mean, the up and down bandstructure are same which is due
to coupling of spin up and spin down bands).
Similarly, for 5d atoms, the U value is small due to which spin-orbit
interaction parameter is large (~2 eV). But by using wien2k, I found that
it generates by itself. In such case, how will we know whether the
generated parameters are the required one for our calculations. Is there
any way to change the spin-orbit coupling parameter.
Please help me to solve out this problem. I will be very grateful to you
Thank you in advance
With best regards
-- 
M. P. Ghimire
NIMS, Tsukuba
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