Control{
	condition = initial      ! {0|1|2|3}|{initial|continuation|fixed_charge|fixed_charge_continuation}
	cpumax = 9.5 hour     ! {sec|min|hour|day}
	max_iteration = 6000
	nfstopcheck = 1
	positron = BULK
!	ek{
!	   use_intermediatefile = yes
!	}
}

accuracy{
	cutoff_wf =  50.00  rydberg  ! cke_wf
	cutoff_cd =  200.00  rydberg  ! cke_cd
	cutoff_pwf = 50.00 rydberg
	num_bands = 8
	ksampling{
		!method = gamma
		method = mesh ! {mesh|file|directin|gamma}
		mesh{  nx = 4, ny =  4, nz =  4   }
!                kpoints{
!                !#tag kx ky kz denom weight
!                       0  0  0   8    1
!                       4  0  0   8    3
!                       0  0  4   8    1
!                       4  0  4   8    3
!                }
	}
	smearing{
		method = tetrahedral   ! parabolic ! {parabolic|tetrahedral}
		width  = 0.001 hartree
	}
	scf_convergence{
		delta_total_energy = 1.e-12  hartree
		succession   = 2   !default value = 2
	}
	force_convergence{
		max_force = 0.1e-3
	}
	ek_convergence{
		num_extra_bands = 8
		num_max_iteration = 300
		sw_eval_eig_diff = on
		delta_eigenvalue = 1.e-15 rydberg
		succession   = 2
	}

	positron_convergence{
		num_extra_bands = 8
		delta_eigenvalue = 1.d-8 rydberg
		succession = 6
		num_max_iteration = 32000
		dtim = 0.01
		epsilon_ele = 12.00
	}

	initial_wavefunctions = matrix_diagon  ! matrix_diagon  !{random_numbers|matrix_diagion}
            matrix_diagon{
               cke_wf =  16.00  rydberg  ! cke_wf
            }

	initial_charge_density = Gauss !{Gauss|Very_broad|pseudopotentialfile}

}

structure{
	unit_cell_type = primitive
	unit_cell{
		!#units bohr degree
		!a = 9.4960705500, b=9.4960705500, c=10.446230400,
                !alpha=90.0, beta=90.0, gamma=120.0
		a_vector =  0.00000000000        5.12779251360        5.12779251360
	        b_vector =  5.12779251360        0.00000000000        5.12779251360
		c_vector =  5.12779251360        5.12779251360        0.00000000000
	}
	symmetry{
	     crystal_structure = diamond
	     sw_inversion = on
	}

	magnetic_state = para   !{para|af|ferro}
	atom_list{
	     atoms{
		#units  ! {angstrom(cartecian) | bohr(cartecian)}
		#tag  rx       ry         rz       weight   element    mobile
		     0.125     0.125     0.125       1          Si        1
		     -0.125     -0.125     -0.125       1          Si        1
	     }
	}
	element_list{
	 #units angstrom
	 #tag element  atomicnumber  qex   standard_deviation
			 Si        14              0.0   3.5
	}
}

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 = 0
	    iconstpw  = 0
	}
}

wavefunction_solver{
	! num_solvers = 3
	solvers{
	    !#tag   id sol    till_n  dts  dte   itr   var  prec cmix submat
             1 lm+msd 2 0.2 * * * on 3 on
             2 rmm3  -1 0.2 * * * on 3 on
!            1    MSD    3      0.2  *     *      *    on   3  on
!            2  lm+MSD   80     0.2  *     *      *    on   3  on
!            3  rmm2p    82     0.2  *     *      *    on   3  on
!            4  lm+MSD  120     0.2  *     *      *    on   3  on
!            5  rmm2p   125     0.2  *     *      *    on   3  on
!            6  lm+MSD  150     0.2  *     *      *    on   3  on
!            7  rmm2p   160     0.2  *     *      *    on   3  on
!            8  lm+MSD   -1     0.2  *     *      *    on   3  on
	}

	line_minimization{
	     dt_lower_critical = 1.0
	     dt_upper_critical = 5.0
	}

	rmm{
	     imGSrmm  = 1
	     rr_Critical_Value = 1.e-15
	     edelta_change_to_rmm = 1.0e-2
	}

	subspace_rotation{
	     subspace_matrix_size = 20
	     damping_factor = 1.00
             before_renewal=on
	}
}

charge_mixing{
	mixing_methods{
	!#tag no   method   rmxs   rmxe   itr  var    prec istr  nbmix  update
	       1   simple   0.90   0.95   40  linear  on
	       2   simple   0.50   0.90  400  tanh    on
	       3  broyden2  0.80    *     *     *     on     3    5     RENEW
	}
}

Postprocessing{
	dos{
		sw_dos = ON
		method = g  ! {gaussdistrib|tetrahedral}
		! sw_dos_Gaussdistrib = ON
		deltaE_dos          = 1.e-3 eV
		variance_GaussD     = 1.e-3
		nwd_window_width    = 10
	}
	charge{
		sw_charge_rspace    = OFF
		filetype            = density_only  ! cube {cube|density_only}
		title  = "This is a title line for the bulk Si"
	}
}

printlevel{
	base = 1
	timing = 1
	fftmap = 2
	solver = 1
	evdff  = 0
	rmm    = 0
	snl    = 0
	gdiis  = 1
	eigenvalue = 1
	inputfile = 2
	spg    = 1
	kp     = 2
	pulay  = 0
        matdiagon = 0
	vlhxcq = 0
	totalcharge = 2
	submat = 0
	strcfctr = 0
}
