[gpaw-users] Re: Convergence error

[Ask Hjorth Larsen]

Hi Vincent

On Fri, 16 Apr 2010, Vincent Davesne wrote:

> Hi!
>
> I have a problem with the code I used.
>
> from ase import *
> from ase.lattice.surface import *
> from gpaw import GPAW
>
> slab = fcc111('Ag', size=(3,3,3), vacuum=5.0)
>
> calc = GPAW(mode='lcao',basis='dzp',h=0.2,nbands=-10,xc='RPBE', 
> txt='Ag111.out')
>
> slab.set_calculator(calc)
>
> constraint = FixAtoms(mask=[a.get_tag() != 1 for a in slab])
> slab.set_constraint(constraint)
>
> dyn = QuasiNewton(slab, trajectory='Ag111_f.traj')
> dyn.run(fmax=0.05)
>
> gives back:
> gpaw.KohnShamConvergenceError: Did not converge!
>
> It's just a relaxation of an Ag fcc 111 terrace surface. How can I solve this 
> issue?
> Thanks a lot,
> Vincent

Increasing the electronic temperature probably works.  Also, you could try 
changing the mixer or adding some k-points.  Does the basis you are using 
correspond to RPBE?  Attaching the calculation log is generally a good 
idea.

I'm CC'ing this to the gpaw-users mailing list.

Best regards
Ask