[Wien] Ghost bands - Cubic HfO2&In-Reply-To=<4A88E1B5.9070606 at fhi-berlin.mpg.de>

[Matthew Field]

Hi there, 

Thanks heaps for your replies . Unfortunately it hasn't helped me, so I am thinking that there is the possibility that I am doing something fundamentally wrong with my wien2k calculation...

I am using a 2x2x2 HfO2 supercell. The unit cell has atoms at:
Hf 0,0,0
O 0.5, 0.5, 0.5
With space group Fm3m.
I tried out your muffin tin radii of 2.0 and 1.8 for the Hf and O atoms respectively, but that didn't solve the problem. 

Initialisation:
0% reduction in sphere size
100 k points
RKmax = 7 (default)
LSDA potential
core/valence separation energy of -6.0Ry (default)
and i chose not to perform a spin polarised calculation.

Do you see anything there that may differ with your calculation that would cause the scf calculation to break down?

Thanks again

Matthew Field
RMIT University
Melbourne, Australia