
control{
        condition = initial
	max_iteration = 60000
        sw_vdw_correction = on
}

accuracy{
	cutoff_wf =  30.00  rydberg  ! cke_wf
	cutoff_cd = 230.00  rydberg  ! cke_cd
	num_bands = 16
	xctype = ggapbe
	initial_wavefunctions = atomic_orbitals
	initial_charge_density = atomic_charge_density
        ksampling{
	  method = gamma
        }
        smearing{
          method = parabolic ! {parabolic|tetrahedral}
          width  = 0.002 hartree
        }
        scf_convergence{
          delta_total_energy = 1.0e-9
	  succession   = 2
        }
        force_convergence{
	  max_force = 1.0e-4
	}
	vdw_method = grimme
	vdw_radius = 30.0
	vdw_scaling_factor = 0.75
	vdw_damping_factor = 20.0
}

structure{
	unit_cell{
	      #units angstrom
              a = 15, b = 20, c = 15
              alpha = 90, beta = 90, gamma = 90
	}
	symmetry{
	      sw_inversion = off
	}
        atom_list{
             coordinate_system = cartesian ! {cartesian|internal}
             atoms{
                 #units angstrom
                 #default mobile=on
#tag  element  rx        ry        rz   vdw
C       0       0       0       C
H       0       1.093   0       H
H       1.030490282     -0.364333333    0       H
H       -0.515245141    -0.364333333    0.892430763     H
H       -0.515245141    -0.364333333    -0.892430763    H
C       0       -3.7    0       C
H       0       -4.793  0       H
H       -1.030490282    -3.335666667    0       H
H       0.515245141     -3.335666667    -0.892430763    H
H       0.515245141     -3.335666667    0.892430763     H
             }
        }
	element_list{
	              #tag element  atomicnumber dev
			   H         1           1.0
			   C         6           2.0
			   N         7           2.0
       }
       vdw_list{
             #tag type  c6  r0
                   H     0.14  1.001
                   C     1.75  1.452
       }
}

wavefunction_solver{
        solvers {
        #tag    sol    till_n
                mddavidson    1
                rmm3       -1
        }
        rmm {
          edelta_change_to_rmm = 1.d-3
        }
}

charge_mixing{
        mixing_methods {
        #tag no   method    rmxs
              1   pulay   0.40
        }
        sw_mix_charge_hardpart = OFF
}

!structure_evolution{
!   method = cg
!}

Postprocessing{
    dos{
         sw_dos = off
    }
}

printlevel{
        base = 1
}
