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

[Hong Jiang]

Hi there,
Maybe you can send me your struct file and I can have a try.

   -Hong

On 08/20/2009 09:37 AM, Matthew Field wrote:
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>