Dear WIEN2k colleagues,
The ghost bands are a problem, but I have not found how to get rid of
them.
One simple example, cubic BaRuO3
Running with
runsp -so -orb
When r*k=7 or 8 (k-points=100) it finishes without problem
but when it is increased to r*k=9
You have very different sphere radii. In particular, the Sr sphere is too big
when you want to use a big RKmax. When you reduce this sphere to eg. 2.2, you
can also run RKmax=9.
PS: RMTs and RKmax are not "arbitrary parameters" and cannot be set to any
value you like.
Too large "effective" RKmax
Thank you, after I sent the message I tried
> Ru NPT= 781 R0=0.1 RMT= 1.92Z: 44.0
> O NPT= 781 R0=0.00010 RMT= 1.84
> ATOM -3: X=0.5000 Y=0. Z=0.
>-3: X=0. Y=0.5000 Z=0. Z: 8.0
And things went much better
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