Control{
	condition = initial
}

accuracy{
	cutoff_wf =  25.0       rydberg
	cutoff_cd = 225.0       rydberg
	num_bands = 10
	ksampling{
		method = mesh ! {mesh|file|directin|gamma|monk}
		mesh{  nx = 10, ny =  10, nz =  10   }

	}
	smearing{
		method = tetrahedral   ! parabolic ! {parabolic|tetrahedral}
		width  = 0.001 hartree
	}
	scf_convergence{
		delta_total_energy = 1.e-10  hartree
	}
	force_convergence{
		max_force = 0.1e-3
	}
	ek_convergence{
		num_extra_bands = 3
		sw_eval_eig_diff = on
		delta_eigenvalue = 1.e-5
		succession   = 3
	}

	initial_wavefunctions = matrix_diagon  ! matrix_diagon  !{random_numbers|matrix_diagion}
            matrix_diagon{
               cke_wf =  25.00  rydberg  ! cke_wf
            }

	initial_charge_density = Gauss !{Gauss|Very_broad|pseudopotentialfile}

}

structure{
	unit_cell_type = primitive
	unit_cell{
		#units bohr
		a_vector =  0.00000000000         3.47046370000          3.47046370000
    b_vector =  3.47046370000         0.00000000000          3.47046370000
		c_vector =  3.47046370000         3.47046370000          0.00000000000
	}
	symmetry{
	     crystal_structure = fcc
	     sw_inversion = on
	}

	magnetic_state = para   !{para|af|ferro}
	atom_list{
	     atoms{
		#tag  rx       ry       rz       weight   element    mobile
                     0.000    0.000     0.000       1        Cu        off
	          }
        }
	element_list{
	 #tag element  atomicnumber
   	        Cu          29
	}
}

structure_evolution{
	method = gdiis  !{quench|gdiis|velocity_verlet|quench_with_constraint}
	dt  = 100.0
	gdiis{
	    gdiis_box_size = 4
	    gdiis_update = RENEW
	    c_forc2gdiis = 0.0050
	    c_iteration2GDIIS = 3
	}
	stress{
	    sw_stress = off
	}
}

printlevel{
	base = 1
}
