Thanks for your reply and suggestions. I went with RKmax up to 12Ry
and it turned out that 11 and 12 should be okay, since the splitting
starts to "oscillate" (change in the increasing trend with increased
RKmax). Concerning the non smooth behavior of the curve I did several
test calculations playing around with the input parameters and none of
the changes have brought desired healing of the step close to 0.003. I
am attaching plots to the attachment.
From your mail, it's not clear whether or not you tried to increase
Emax, as Fabien suggested. This is specified in the last line of
case.in1, and is different from RKmax which is at the top of that file.
For spin-orbit effects, this is the most important precision-determining
feature.
Stefaan
On Sun, Nov 30, 2014 at 12:02 AM, <t...@theochem.tuwien.ac.at> wrote:
>>
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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