[Wien] Minimization

[Laurence Marks]

For a question like this it is hard to impossible to give a definitive
answer. The key question is what are you after? If you later want to
calculate the phonons, of course you have to optimize the positions
better. If you want the approximate band structure you are probably
OK. If you want the band structure accurate to 0.01eV in a sense you
need to optimize more, but DFT does not get things this accurate! Test
to see if whatever you are interested in is sensitive to the forces.

On 12/25/06, NAJMEH SOLTANI <naj23s at yahoo.com> wrote:
> Dear all Wien2k users,
> Merry Christmas.
> I perform the optimization for LaCrO3 in Rhombohedral phase and I found the
> new lattice parameters which they were a little different from the old ones,
> then I changed the structgen with the new lattice parameters. I ran the scf
> sycle with force convergence equel to 1. After scf finished, I inspect the
> case.scf file and I looked at the last itteration, the forces were
> approximately 2 mRy/bohr (according to UG lower than 5 mRy/bohr). I deduced
> that I am near the minimum. Should I continue for minimization or not ?
> I 'm eager to hear your advices.
> Regards,
> Najmeh Soltani
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu