[gpaw-users] PoissonSolver convergence error

[s042547 at student.dtu.dk]

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.

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