Hi,
I had a look inside lapwso package and except a small redundancy in
rlomain.F, see lines 84 to 89,
code snip
bk(1)=bkrot(1)*br1(1,1)+bkrot(2)*br1(1,2)+bkrot(3)*br1(1,3)
bk(2)=bkrot(1)*br1(2,1)+bkrot(2)*br1(2,2)+bkrot(3)*br1(2,3)
Dear Peter,
Thank you for your effort. I have modified lapwso and lapw1 so that
1/3 and 2/3 are entered in machine precision. The non-continuous
behavior stays the same even with your suggestions for RKmax=10,
Emax=.9 and adding RLOs in case.inso (could you comment please why
consider RLOs in
Hi,
I could confirm the problem, but unfortunately I cannot offer a solution.
These irregulations do not go away with increasing RKMAX or Emax (best
is anyway to set EMAX=.9 in case.in1 for such a study).
Changing compiler options (higher precision of ifort) or even changing
to gfortran
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
Could you please send me your struct file, the k-mesh around Gamma and
some indications which band splitting you are looking up to my private
email.
I want to cross check this as it looks rather uncommon to me.
On 12/01/2014 08:10 AM, Martin Gmitra wrote:
Hi Fabien,
Thanks for your reply and
Dear Stefaan,
Yes, I have increased the Emax parameter to 18 Ry, see blue curve in
right plot. Indeed, it is one of the most important parameters.
Best,
Martin
On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier
stefaan.cotten...@ugent.be wrote:
Thanks for your reply and suggestions. I went
Hi Fabien,
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
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
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
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:
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