control {
	condition = initial
}

accuracy {
	PAW = on
	cutoff_wf = 30 Rydberg
	cutoff_cd = 270 Rydberg
	num_bands = 20
	ksampling {
		method = monk
		mesh { nx = 6, ny = 6, nz = 6 }
	}
	scf_convergence { delta_total_energy = 1.0E-9 }
	force_convergence { max_force = 2.0E-4 }
	initial_charge_density = atomic_charge_density
	initial_wavefunctions = atomic_orbitals
}
structure {
	unit_cell_type = Bravais
	unit_cell {
	#units angstrom
		a = 3.76 , b = 3.76 , c = 10.55
		alpha = 90, beta = 90, gamma = 120
	}
	symmetry {
		method = automatic
		tspace { lattice_system = rhombohedral }
		sw_inversion = on
	}
	atom_list {
		atoms {
		#default mobile=on
		#tag element rx ry rz
			As   0.000000   0.000000   0.227070
			As   0.000000   0.000000   0.772930
		}
	}
	element_list {
	#tag element atomicnumber
		As   33
	}
}
structure_evolution {
	stress {
		sw_stress = on
		sw_stress_correction = on
	}
	lattice {
		sw_optimize_lattice = on
		sw_optimize_coords_sametime = on
!		fix_angle_alpha = on
!		fix_angle_beta = on
	}
}
