
# Task parameters
Calculate                     optimize
Opt_energy_convergence        1.0000e-05
Opt_gradient_convergence      2.0000e-03 A
Opt_displacement_convergence  5.0000e-03 A
Opt_iterations                50
Opt_max_displacement          0.3000 A
Initial_hessian               improved
Symmetry                      on
Max_memory                    2048
File_usage                    smart
Scf_density_convergence       1.000000e-06
Scf_charge_mixing             2.000000e-01
Scf_diis                      6 pulay
Scf_iterations                50

# Electronic parameters
Spin_polarization             restricted
Charge                        0
Basis                         dnp
Pseudopotential               none
Functional                    pwc
Harris                        off
Aux_density                   hexadecapole
Integration_grid              fine
Occupation                    fermi
Cutoff_Global                 3.7000 angstrom

# Calculated properties
