[gpaw-users] Convergence of eigenstate and density

[Jun Yan]

Hi, developers,

     What does it mean if the density is converged while the eigenstate 
can't converge, as shown in the following ?  The default convergence 
criterion is   'density': 1.0e-4, 'eigenstates': 1.0e-9. Can I change 
the convergence of eigenstate to 1e-4 ? The system here is Al on Si 
surface, with 80 occupied and 180 unoccupied bands using rmm-dis 
eigensolver. The mixing is mixer=Mixer(0.05, 5, weight=100.0) and dzp 
basis is used  for initialization of orbitals. It takes around 40 scf 
steps to converge using the default criterion for eigensolver CG 
although takes much longer time. This is to test whether rmmdis is able 
to get reasonable unoccupied bands compared to CG, but the scf step can 
never converge...

All the best,
Jun

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