Control{
    condition = initial
    cpumax = 10 day
    max_iteration = 100000
    max_mdstep = 8000
}
accuracy{
    cutoff_wf = 20.0 rydberg
    cutoff_cd = 80.0 rydberg
    num_bands = 8
    ksampling{
        method = monk
        mesh{
            nx = 4
            ny = 4
            nz = 4
        }
    }
    smearing{
        method = parabolic
        width = 0.001 hartree
    }
!    scf_convergence{
!        delta_total_energy = 1.e-13 hartree
!        succession = 1
!    }
    force_convergence{
        max_force = 0.1e-04
    }
    initial_wavefunctions = atomic_orbitals
}
structure{
    magnetic_state = para
    unit_cell_type = primitive
    unit_cell{
        a_vector = 0.0000000000        5.1300000000        5.1300000000
        b_vector = 5.1300000000        0.0000000000        5.1300000000
        c_vector = 5.1300000000        5.1300000000        0.0000000000
    }
    atom_list{
        atoms{
            #tag element rx ry rz mobile thermo_group
             Si 0.130 0.130 0.130 on 1
             Si -0.130 -0.130 -0.130 on 1
        }
        coordinate_system = internal
    }
    element_list{
        #tag element atomicnumber mass
         Si 14 51577.50
    }
}
structure_evolution{
    method = temperature_control
    dt = 1 fs
    gdiis{
        gdiis_box_size = 5
        gdiis_update = RENEW
        c_forc2gdiis = 0.0050
        c_iteration2GDIIS = 3
    }
    temperature_control{
        method = temperature_control
        num_chain = 5
        set_initial_velocity = on
        thermostat{
          #tag no temp tdamp
                1 300  5000
        }
    }
}
wavefunction_solver{
    solvers{
        #tag sol till_n
            mddavidson 1
            rmm3    -1
    }
    rmm{
        edelta_change_to_rmm = 5.0e-3
    }
}
charge_mixing{
    mixing_methods{
        #tag no method rmxs
         1 pulay 0.6
    }
}
