Control{
	condition = initial
	max_iteration = 6000
        use_additional_projector=off
}

accuracy{
	cutoff_wf =  25  rydberg
	cutoff_cd = 230  rydberg
	num_bands = 16
	ksampling{
          method = mesh
	  mesh { nx = 6, ny = 6, nz = 4 }
	}
	smearing{
		method = tetrahedral ! {parabolic|tetrahedral}
		width  = 0.001 hartree
	}
	scf_convergence{
		delta_total_energy = 1.e-8  hartree
	}

	force_convergence{
		max_force = 0.1e-3
	}

	!!initial_wavefunctions = matrix_diagon !{random_numbers|matrix_diagion}
            matrix_diagon{
               cutoff_wf = 15.00  rydberg
            }

        precalculation{
           nel_Ylm = 9
        }

        initial_charge_density = Gauss

}

structure{
        unit_cell_type = Bravais
        unit_cell{
           a= 5.80638 , b= 5.80638 , c= 9.296014
           alpha=90, beta=90, gamma=120
        }
	symmetry{
             tspace{
                lattice_system = hexagonal
                generators{
                  #tag rotation tx ty tz
                        2       0  0  1/2
                       19       0  0  1/2
                }
             }
	     sw_inversion = off
	}

	atom_list{
	     coordinate_system = internal ! {cartesian|internal}
	     atoms{
              #default mobile = off
             #tag   rx            ry            rz            element
                     0.3333333333  0.6666666666  0.0000000000  Al
                     0.6666666666  0.3333333333  0.5000000000  Al
                     0.3333333333  0.6666666666  0.3821867004754  N
                     0.6666666666  0.3333333333  0.8821867004754  N
	     }
	}
	element_list{ #tag  element  atomicnumber
			      Al        13
			      N          7
		    }
}

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
	timing = 1
	solver = 3
	evdff  = 1
	rmm    = 0
	snl    = 0
	gdiis  = 1
	eigenvalue = 1
	spg    = 1
	kp     = 2
	pulay  = 0
        matdiagon = 1
	vlhxcq = 0
	totalcharge = 1
	submat = 1
	strcfctr = 0
}
