Dear Prof. Blaha, Marks,
Thank you for your comments, they solved my problem immediately!
It "magically" works with init_lapw -prec 1 -ecut 0.999 :-)
Why -ecut 0.999 and not -ecut 1? Is the consequence of this only in not
having core-levels (I don't need them in this case)?
I converged, and
In addition to what Peter said, pay careful attention to how you setup the
slab calculation. WTe2 has a band gap of 1.0 eV, and it may be less with
PBE. I suggest checking your bulk band gap first.
With a small gap surface, TEMPS is needed and getting the positions right
(-min) and a valence
Your 4 points are not really recommended in the first place.
If it is a scf convergence problem (which I doubt): grep:DIS case.scf
. Does it look like divergence ?
You need to find which eigenvalue causes the ghostband, from which atom
and angular momentum.
See *scf2* and *output2*
Dear Prof. Blaha, dear All,
Thank you for the comment on slab strategy, this helps a lot.
I have more specific question: for a large WTe2 slab (60 atoms), which
is a material of low-symmetry that has a polarity also in the
out-of-plane direction, I am getting ghostbands in lapw2 after few
No,this is not a good strategy.
From a converged non-spin-polarized calculation you cannot come
(easily) to a spin-polarized solution.
So 1) is only good if you want to quote how much more stable a SP
solution is compared to a non-SP.
2 + 3 is a good practice. You gain insight how large
Dear All,
I just would like to confirm the step-by-step convergence strategy for
the large slab with SP and SOC (it refers in general to spin-momentum
locked non-magnetic TMDC, but can be any other material).
Is the following correct:
1. Converge without SP and without SOC, and save_lapw
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