Control{
        condition = initial
        cpumax = 6 hour  ! maximum cpu time
	max_iteration = 300
}

accuracy{
        paw = on
	cutoff_wf =  25.00  rydberg  ! cke_wf
	cutoff_cd = 230.00  rydberg  ! cke_cd
	num_bands = 30
        ksampling{
	  method = mesh
	  mesh{ nx=4, ny=4, nz=4}
        }
	smearing{
	  method = tetrahedral
	}
        scf_convergence{
          delta_total_energy = 1.0e-7
        }
	initial_wavefunctions = atomic_orbitals
	initial_charge_density = atomic_charge_density
	hubbard{
           sw_hubbard = off
	   projectors{
	      #units eV
	      #tag no ueff
                   1  0.0
                   2  0.0
	   }
	}
	projector_list{
	   projectors{
	      #tag no group radius l
                   1  1     2.3    2
                   2  2     2.3    2
	   }
	}
}

structure{
	unit_cell{
	    #units angstrom
            a = 3.03773073198, b = 3.03773073198, c = 14.8817805386
            alpha = 90, beta = 90, gamma = 120
	}
	symmetry{
      method = automatic
	  tspace{
             lattice_system = trigonal
	  }
	  sw_inversion = on
	}
	magnetic_state = ferro

	atom_list{
	     coordinate_system = internal ! {cartesian|internal}
	     atoms{
		 #default mobile=off
	 	 #tag  rx        ry        rz     element weight proj_group
		       0.000     0.000     0.000  Fe1     1      1
		       0.000     0.000     0.500  Fe2     1      2
		       0.000     0.000     0.250  O       2      0
	     }
	}
	element_list{
	              #tag element  atomicnumber zeta
			   Fe1       26           0.3
			   Fe2       26          -0.3
			   O          8           0.0
        }
}

Postprocessing{
    dos{
         sw_dos = on
    }
    pdos{
         sw_pdos = on
    }
    charge{
         sw_charge_rspace = ON
	 filetype = cube
    }
}
