[gpaw-users] PoissonSolver convergence error

[Jens Jørgen Mortensen]

On Mon, 2010-10-04 at 10:04 +0200, s042547 at student.dtu.dk wrote:
> Dear Gpaw users,
> 
>  I was wondering if it is possible to increase the maximum number of
> iterations of the Poisson solver above the standard 1000. The Poisson
> Solver does not have a "maxiter" parameter, but maybe there is a way
> around it.

You can do:

ps = PoissonSolver(relax='GS', eps=1e-12)
ps.maxiter = 10000

and then:

calc = GPAW(..., poissonsolver=ps, ...)

Jens Jørgen

> My calculator setup is as follows:
> 
> calc = GPAW(xc='RPBE',
>             mode = 'lcao',
>             gpts = (16, 16, 672),
>             kpts = (8,8,1),
>             txt=name_system+'_calc_state.txt',
>             poissonsolver=PoissonSolver(relax='GS', eps=1e-12),
>             mixer=Mixer(0.01, 20, weight=100.0),
>             occupations = FermiDirac(0.1, maxiter=2000),
>             maxiter = 500)
> 
> I have followed the tips from the page on convergence issues, so the
> number of points of the real grid is divisible by 8 and I am using the
> Gauss-Seidel method. The SCF loop does not converge for eps=1e-10 so I am
> trying with eps=1e-12 (another tip from the page on convergence issues).
> 
> 
> Best Regards
> Dominik
> 
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