Control{
    condition = initial
    cpumax = 46 hour
    max_iteration = 1000000
    max_scf_iteration = 30
}
accuracy{
    cutoff_wf = 30 Rydberg
    cutoff_cd = 270 Rydberg

    ksampling{
        mesh{
            nx = 8
            ny = 8
            nz = 8
        }
        method = monk
    }
    scf_convergence{
        delta_total_energy = 1.0E-8 Hartree
        succession = 3
    }
   force_convergence{
        max_force = 2.0E-4 Hartree/Bohr
    }
    num_bands = 20

    initial_wavefunctions = atomic_orbital
    initial_charge_density = atomic_charge

      smearing{
                method = parabolic      ! {parabolic|tetrahedral}
                width  = 0.002 hartree
        }
     paw = on
}
structure{
    atom_list{
        coordinate_system = internal ! {internal|cartesian}
        atoms{
            #default mobile=yes
            #tag element rx ry rz
Ga      0.00 0.00 0.00
As      0.25 0.25 0.25
        }
   }
!    magnetic_state = ferro
    element_list{
        #units atomic_mass
        #tag element atomicnumber 
                Ga     31         
                As     33
    }
    unit_cell_type = bravais
    unit_cell{
!Cryst. Res. Technol.,1992,27,,97-100,Leszczynski M., Micovic M., Mendonca C.A.C., Ciepielewska A., Ciepielewski P.
     #units angstrom
    a =  5.6533
    b =  5.6533
    c =  5.6533
      alpha = 90 , beta = 90 , gamma = 90
    }

    symmetry{
        method = automatic
        tspace{
            lattice_system = fcc
        }
    }
}
charge_mixing{
        mixing_methods{
        #tag no   method   rmxs   rmxe   prec istr  nbmix  update
               1  pulay  0.10   0.10   on    3     15    RENEW
        }
}
printlevel{
   magmom = 2
   gap = 2
}
structure_evolution {
    stress{
      sw_stress = on
      sw_stress_correction = on
   }
   lattice{
     sw_optimize_lattice = on
     sw_uniform = on
     sw_rebuild_pws = on
   }
}
