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 wort
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
Dear Wien2k users
To do the antiferromagnetic calculation for the bcc Cr, we use the P cubic
structure with 2 atoms; and for the fcc Ni we use the P cubic structure
with 4 atoms.
If we want to do a antiferromagnetic calculation for NaCl cubic structure
with 2 atoms, what will be the structure in
Thanks Mr Gavin for your contribution and for your help.
Thank you again
--
Mr: A.Reggad
Laboratoire de GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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In StructGen, if you select space group R with
a=5.572783 b=5.572783 c=27.300952 (in bohr)
alpha=90 beta=90 gamma=120
Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) O (0.75,0.75,0.75)
you should get a "WARNING: Mult not equal. PLEASE CHECK outpunn-file"
when you run "x nn" in w2web. Ho
Thank you Dr pieper and Mr gavin for your replies
What i am doing is just a test of the antiferromagnetic calculation because
i am a beginner. For that i want to know if the calculation lead to these
results.
I tested the two structures and i found the same results.
Structure 1: 166 R-3m
a=5.57
Dear Mostefa,
the files you asked are enclosed. Please try and let me know whether
it works for you. Note that the option -p... is not needed any longer.
Thank you
Oleg
On Fri, Nov 28, 2014 at 6:12 PM, mostefa djermouni
wrote:
> Dear Oleg Rubel
>
> I need a structural fils (PbTiO3.struct) of
What do you mean by 'true'? You did something - at least I am unable to
guess what it exactly was that you did - and you got a result connected
in a unique way with your doings. Up to that point your result is true.
I never actually did the NiO example but with the moment EXACTLY 1.2 I
suspect
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