[Pw_forum] no convergence on an image in neb calculation

[Arles V. Gil Rebaza]

Dear Juliana.

If you have 6 kinds of atoms, you should have a
“starting_magnetization” key for each atom.
Beside, you should consider increase the “starting_magnetization”
(maybe to 1.0) of the Fe atoms
in order to breaks the symmetry and setting to 0 for the non-magnetic
ones (C, O, H).
Are you sure that “ecutwfc=30” is enough to describe oxygen atoms.

Best.

Arles V. Gil Rebaza.
IFLP - La Plata
Argentina



2012/6/1 Juliana Silva <julianacmsilva at yahoo.com.br>

> Dear all,
>
> I'm trying to perform a NEB calculation following the tips in the user
> guide, but I don't get scf convergence in the 3rd image so it stops. Is
> there any trick I can do to get convergence? My input is attached.
>
> Thanks!
> Juliana
>
>
>
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###--------->   Arles V.   <---------###
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