[Pw_forum] no convergence on an image in neb calculation

[Paolo Giannozzi]

On Jun 1, 2012, at 19:21 , Arles V. Gil Rebaza wrote:

> If you have 6 kinds of atoms, you should have a  
> “starting_magnetization”
> key for each atom.

I don't think this is needed: what you need is at least one  
starting_magnetization,
just to break the symmetry

> Beside, you should consider increase the  
> “starting_magnetization”  (maybe to 1.0)
> of the Fe atoms

1.0 = all spins up: too much. It usually makes no harm, though, but  
no good either

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222