&CONTROL calculation = "neb", prefix = "symmetric_H2+H" / &SYSTEM ibrav = 0, celldm(1) = 1.D0, 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 ds = 2.D0, opt_scheme = "broyden", num_of_images = 8, k_max = 0.3D0, k_min = 0.2D0, pot_extrapolation = "second_order", wfc_extrapolation = "second_order", path_thr = 0.2D0, / ATOMIC_SPECIES H 1.00794 HUSPBE.RRKJ3 ATOMIC_POSITIONS { bohr } first_image 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 H -1.55776676 0.00000000 0.00000000 H 0.00000000 0.00000000 0.00000000 H 4.56670009 0.00000000 0.00000000 K_POINTS { gamma } CELL_PARAMETERS { cubic } 12.00000 0.00000 0.00000 0.00000 5.00000 0.00000 0.00000 0.00000 5.00000