Control{
	condition = 2      ! {0|1|2|3}|{initial|continuation|fixed_charge|fixed_charge_continuation}
	cpumax = 11.5 hour    ! {sec|min|hour|day}
	max_iteration = 400001
}

accuracy{
	cke_wavefunctions =  36.00  rydberg  ! cke_wf
	cke_chargedensity = 300.00  rydberg  ! cke_cd
	num_bands = 24
	ksampling{
	}
	smearing{
		method = parabolic ! {parabolic|tetrahedral}
		width  = 0.002 hartree
	}
	scf_convergence{
		delta_total_energy = 1.e-10 hartree
		succession   = 3   !default value = 3
	}
	ek_convergence{
            sw_eval_eig_diff = on
            succession = 3
            num_max_iteration = 200
            delta_eigenvalue = 1.0e-8
            num_extra_bands = 0
        }
	force_convergence{
		delta_force = 0.1e+3
	}

}

structure{
        unit_cell_type=bravais
        unit_cell{
          !#units bohr degree
          a = 9.2, b= 9.2, c= 10.12, alpha=90.0, beta=90.0, gamma=120.0
        }

	symmetry{
		tspace{
		  system = h 
		  num_generators = 1
                  generators {
		    !#tag rotation tx  ty  tz
			  E        0   0   0
                  }
		}
	        sw_inversion = 0
	}
	magnetic_state = para  !{para|af|ferro}

	atom_list{
	     coordinate_system = cartesian ! {cartesian|internal}
	     atoms{
	     !#default mobile=no
!#tag   rx                ry                 rz            element
       -2.136349214   -3.700265381    3.373333567   Si
        4.272698428    0.000000000    0.000000000   Si
       -2.136349214    3.700265381    6.746667135   Si
        2.511045782    2.203258231    1.129569348   O
        0.652554710   -3.276258553    4.502902914   O
       -3.163600490    1.073000321    7.876236482   O
        2.511045781   -2.203258231   -1.129569348   O
        0.652554708    3.276258553    5.617097788   O
       -3.163600489   -1.073000321    2.243764219   O
         	}
             displacement{
                sw_displace_atom = on
                displaced_atom = <ATOM_ID>
                ux =  <Ux>
                uy =  <Uy>
                uz =  <Uz>
             }
        }
	element_list{ #units atomic_mass
		   !#tag element  atomicnumber  zeta  dev     mass
			 Si        14              0.00  3.5  28.0855
			 O          8              0.00  2.0  15.9994
        }
}

structure_evolution{
     method = gdiis  !{quench|gdiis|velocity_verlet|quench_with_constraint}
     dt  = 200.0
     gdiis{
       gdiis_box_size = 4
       gdiis_update = RENEW
       c_forc2gdiis = 0.0050
       c_iteration2GDIIS = 3
     }
     stress{
       sw_stress = 0
       iconstpw  = 0
     }
}

Phonon{
   sw_phonon = off
   sw_calc_force = on
   force_calc{
      start = 1, end = 0
   }
   displacement = 0.1
   norder = 1
   sw_polynomial_fit = ON
   sw_vibrational_modes = on
   point_group = D3
   electronic_dielectric_constant{
     exx =  0.0, eyy =  0.0, ezz =  0.0, exy = 0.0, eyz = 0.0, ezx = 0.0
   }
   k_vector{ kx = 0.0, ky = 0.0, kz = 0.0 }
   sw_lattice_dielectric_tensor = off
   sw_dielectric_function = off
   energy_range{
     min_energy = 0.0
     max_energy = 0.01
     division_number = 100
   }
}

Berry_phase{
  sw_berry_phase = on
  g_index = <G_INDEX>
  mesh{ n1 = <MESH_N1>, n2 = <MESH_N2>, J = <MESH_J> }
}

printlevel{
	base = 1
}
