[Wien] volume optimisation of Fe2O3

[Chandrika]

Thanks Gerhard and Torsten for the suggestions.
I reduced the convergence criteria and could obtain the optimised value
at -12.5% volume. Somehow the structure files were getting the x-y-z
positions all wrong in the various volume files, when I used the more
stringent criteria.
On the basis of experimental values I was expecting the volume optimisation
to show a minimum around say 5%.
I studied total energies at different k points and found 600 as the optimum
(as suggested in Optimisation Notes).
Thank you for your help,
Chandrika

----- Original Message ----- 
From: "Gerhard H Fecher" <fecher at uni-mainz.de>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, September 11, 2006 7:45 PM
Subject: Re: [Wien] volume optimisation of Fe2O3


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
> >
> >
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien