Control{
    condition = initial
    cpumax = 10 day
    max_iteration = 1000000
    max_mdstep = 5000
    iteration_ionic = 0
}
accuracy{
    cutoff_wf = 20.0 rydberg
    cutoff_cd = 80.0 rydberg
    num_bands = 20
    ksampling{
        method = monk
        mesh{
            nx = 2
            ny = 2
            nz = 2
        }
    }
    smearing{
        method = parabolic
        width = 0.001 hartree
    }
    scf_convergence{
        delta_total_energy = 1.e-10 hartree
        succession = 1
    }
    force_convergence{
        max_force = 0.1e-04
    }
    initial_wavefunctions = atomic_orbitals
}
structure{
    unit_cell{
        #units bohr
        a = 10.05
        b = 10.05
        c = 10.05
        alpha = 90.0
        beta = 90.0
        gamma = 90.0
    }
    symmetry{
        sw_inversion = off
    }
    magnetic_state = para
    atom_list{
        atoms{
          #default mobile = on
            #tag element rx ry rz weight thermo_group
             Si 0.1159672611 0.1235205209 0.1215156388 1 1
             Si -0.1329067626 -0.1264216714 -0.1225370484 1 1
             Si 0.1273740089 0.6305999369 0.6247606249 1 1
             Si -0.1152089939 -0.6164829779 -0.6221565128 1 1
             Si 0.6299472943 0.1341313888 0.6253193197 1 1
             Si -0.6305720382 -0.1290073650 -0.6187967685 1 1
             Si 0.6151271805 0.6206113965 0.1333834419 1 1
             Si -0.6276524003 -0.6268549639 -0.1175099372 1 1
        }
        coordinate_system = internal
    }
    element_list{
        #tag element atomicnumber mass
         Si 14 51577.50
    }
}
structure_evolution{
    method = temperature_pressure_control
    dt = 1 fs
    pressure_control{
        pressure = 5 GPa
        mass_baro = 5
        m11 = 1
        m22 = 1
        m33 = 1
        m12 = 1
        m13 = 1
        m23 = 1
    }
    stress{
        sw_smear_ke = on
    }
    temperature_control{
        num_thermostat = 1
        set_initial_velocity = on
!        method = velocity_scaling
        thermostat{
            #tag temp qmass
                  300 8000
            }
    }
}
wavefunction_solver{
    submat{
        scalapack{
          sw_scalapack = off
        }
    }
}
charge_mixing{
    mixing_methods{
        #tag no method rmxs
         1 pulay 0.60
    }
}
printoutlevel{
    base = 1
}
