[Wien] volume optimisation of Fe2O3

[Gerhard H Fecher]

I remember that I needed already more than 20 cycles for convergence
at the experimental lattice parameter with more relaxed settings than you do, 
maybe you should increase it , to be shure that the calculations are really 
converged.
What is the meaning of   k-points= 600 (optimized) ?

Ciao
Gerhard

> >  k-points= 600 (optimized)
> > 
> > *Without Spin – polarization:*
> > 
> >  run_lapw –I –i 20 –ec 0.00001 –cc 0.0001
> > 
> >  
> > 
> > *Non spin-polarized but with spin-orbit interaction*:
> > 
> > run_lapw –so –cc 0.0001.
> > 
> > Thank you for your suggestions,
> > 
> > Chandrika
> > 
> >