Hi Prof Blaha,
I optimized a slab using mini and it worked fine (forces on atoms were
reasonably small) .
But when I used the optimized structure from mini calculations and run scf
calculations (with
energy and charge convergence) the forces on atoms increases even after energy
is converged.
So my questions are:
1. why forces increases even though I am using exactly the same structure from
mini calculations?
2. how does it effect the calculated properties such as DOS, magnetic moments?
I mean should I
trust these numbers that I have calculated from scf calculations?
I have tried looking for the answer in the mailing list but unfortunately I
couldn't find one. I would
appreciate any comment from you.
Thanks,
Fhokrul
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