BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path = 20, ds = 2.D0, opt_scheme = "broyden", num_of_images = 7, k_max = 0.3D0, k_min = 0.2D0, CI_scheme = "auto", path_thr = 0.1D0, / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = "H2+H" / &SYSTEM ibrav = 0, nat = 3, ntyp = 1, ecutwfc = 20.0D0, ecutrho = 100.0D0, nspin = 2, starting_magnetization = 0.5D0, occupations = "smearing", degauss = 0.03D0, / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.3D0, / &IONS / ATOMIC_SPECIES H 1.00794 HUSPBE.RRKJ3 BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS { bohr } H -4.56670009 0.00000000 0.00000000 1 0 0 H 0.00000000 0.00000000 0.00000000 0 0 0 H 1.55776676 0.00000000 0.00000000 1 0 0 LAST_IMAGE ATOMIC_POSITIONS { bohr } H -1.55776676 0.00000000 0.00000000 H 0.00000000 0.00000000 0.00000000 H 4.56670009 0.00000000 0.00000000 END_POSITIONS K_POINTS { gamma } CELL_PARAMETERS { bohr } 12.00000 0.00000 0.00000 0.00000 5.00000 0.00000 0.00000 0.00000 5.00000 END_ENGINE_INPUT END