Dear all,
I did opyimize Ni13 cluster using the following input.

# Task parameters
Calculate                     optimize
Opt_energy_convergence        1.0000e-005
Opt_gradient_convergence      2.0000e-003 A
Opt_displacement_convergence  5.0000e-003 A
Opt_iterations                1000
Opt_max_displacement          0.3000 A
Opt_restart                   on
Initial_hessian               improved
Symmetry                      Auto
Max_memory                    2048

# Electronic parameters
Spin_polarization             unrestricted
Charge                        0
Basis                         dnp
basis_version                 basfile_v4.4
Pseudopotential               none
Functional                    rpbe
Aux_density                   octupole
Integration_grid              medium
Occupation                    thermal 0.01
Cutoff_Global                 4.5000 angstrom
Scf_density_convergence       1.0000e-005
Scf_charge_mixing             0.1000
Scf_spin_mixing               0.1000
Scf_iterations                1000
Scf_diis                      16 pulay

Use_DIIS_Restart              off

# Print options
Print                         eigval_last_it

# Calculated properties
Frequency_analysis           on

And the structure looks like the one that i have attached here.

Do you think whatever i am doing is making sense? The only thing i am worried about is the smearing value i am using. Please provide feedback to me, what are the things i should focus more?

Also, I want to know about symmetry information. Since, i just made the structure and ran it. Symmetry off calculation was done during the first run ( without freq analysis), and for the second run i turn on the freq to calcualte vibrational freq. Is this a good approach. I am trying to look adsorption of gas on this molecule.

Thank you.