Hi, all

     I do some multiplicity calculations recently using DMol3 in MS 5.5, the system is 17-Os-atom-cluster.

     problem is the optimization step 2 always failed because SCF not converged. I try to set increase SCF max. iterations and smearing value, but the error is still as before.

     following is my input, could someone help me?

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# Task parameters

Calculate                     optimize

Opt_energy_convergence        1.0000e-004

Opt_gradient_convergence      2.0000e-002 A

Opt_displacement_convergence  5.0000e-002 A

Opt_iterations                1000

Opt_max_displacement          0.3000 A

Initial_hessian               improved

Symmetry                      on

Max_memory                    2048

# Electronic parameters

Spin_polarization             unrestricted

Charge                        0

Basis                         dn

Pseudopotential               dspp

Functional                    gga(p91)

Aux_density                   octupole

Integration_grid              coarse

Occupation                    thermal 0.0050

Cutoff_Global                 3.6000 angstrom

Scf_density_convergence       1.0000e-004

Scf_charge_mixing             0.2000

Scf_spin_mixing               0.5000

Scf_iterations                500

Scf_diis                      6 pulay

# Print options

Print                         eigval_last_it

# Calculated properties

Frequency_analysis            on