Actually, the most important is maybe the number of bands calculated
by lapw1 which are used for the 2nd variational procedure for the
spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even
more) should be tried.
F. Tran
On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote:
Hi,
For the convergence, I suggest to increase RKmax further. RKmax=8 is
(very) good, but also not fully converged usually. Going up to
RKmax=10 makes sense.
It's difficult to say for the step at 0.003. Maybe the k-mesh is still
not dense enough. An increase of GMAX (12 -> 18) in case.in2 is worth to
try.
F. Tran
On Sat, 29 Nov 2014, Martin Gmitra wrote:
Dear Wien2k users,
We are calculating spin-orbit coupling splitting of valence band in
wurtzite GaAs using mBJ. Since we are interested in a fine structure
close to Gamma point, we need to achieve sufficient accuracy. I am
attaching a plot of the valence band spin-orbit coupling splitting
(divided by the amplitude of k) as a function of k from the Gamma
point (k=0). As you can see, the splitting is sensitive to RKmax and
it does not look like it is going to "converge". What bothers me in
addition, is the step in the curves around 0.003 which can not be
healed by increasing RKmax (a smooth behavior as close as possible to
the Gamma point is desired result). I would like to add that
increasing k-mesh density does not affect the results as well as
increasing IFFT factor or reducing RMTs.
Do you have any suggestions?
Best regards,
Martin Gmitra
Uni Regensburg
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