Control{
    condition = initial
    cpumax = 46 hour
    max_iteration = 1000000
    max_scf_iteration = 20
}
accuracy{
    cutoff_wf = 30 Rydberg
    cutoff_cd = 270 Rydberg

    ksampling{
        method = monk
        mesh{
            nx = 6
            ny = 6
            nz = 6
        }
    }
    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
   As  0.000000      0.000000      0.227070
   As  0.000000      0.000000      0.772930
        }
   }
    element_list{
        #units atomic_mass
        #tag element atomicnumber 
                 As     33
    }
    unit_cell_type = bravais
    unit_cell{
      #units angstrom
       a = 3.76 , b = 3.76 , c = 10.55
       alpha = 90, beta = 90, gamma = 120
    }
    symmetry{
        method = automatic
        tspace{
            lattice_system = rhombohedral
        }
    }
}
structure_evolution {
    stress{
      sw_stress = on
      sw_stress_correction = on
   }
   lattice{
     sw_optimize_lattice = on
!     sw_uniform = on
     sw_rebuild_pws = on
     fix_angle_alpha = yes
     fix_angle_beta = yes
   }
}
