element(s): ['Ni', 'Ti'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.319321', '0.4471723', '0.58019986', '0.058593312', '0.74084837', '0.23942938', '0.10580531', '0.5000153'] model name: MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.12031935 0.71903214 0.45988051] [0.95767938 0.7817347 0.28175 ]] spacegroup = 148 cell = [[11.3193, 0, 0], [-5.65965, 9.8028013530572, 0], [0, 0, 5.0617]] ========================================= Step Time Energy fmax BFGS: 0 18:30:25 -209.854633 0.5259 BFGS: 1 18:30:25 -209.929415 0.4540 BFGS: 2 18:30:25 -210.209240 0.3209 BFGS: 3 18:30:25 -210.256925 0.3456 BFGS: 4 18:30:25 -210.375205 0.3203 BFGS: 5 18:30:25 -210.487325 0.3305 BFGS: 6 18:30:25 -210.563945 0.2328 BFGS: 7 18:30:25 -210.600465 0.1788 BFGS: 8 18:30:25 -210.614838 0.1783 BFGS: 9 18:30:25 -210.638347 0.1710 BFGS: 10 18:30:26 -210.651449 0.1610 BFGS: 11 18:30:26 -210.659194 0.1524 BFGS: 12 18:30:26 -210.665705 0.1451 BFGS: 13 18:30:26 -210.672533 0.1372 BFGS: 14 18:30:26 -210.676350 0.1322 BFGS: 15 18:30:26 -210.677674 0.1300 BFGS: 16 18:30:26 -210.678500 0.1279 BFGS: 17 18:30:26 -210.680052 0.1219 BFGS: 18 18:30:26 -210.682489 0.1088 BFGS: 19 18:30:26 -210.685237 0.0892 BFGS: 20 18:30:26 -210.687065 0.0733 BFGS: 21 18:30:26 -210.688171 0.0641 BFGS: 22 18:30:26 -210.689360 0.0552 BFGS: 23 18:30:26 -210.691131 0.0409 BFGS: 24 18:30:26 -210.692997 0.0317 BFGS: 25 18:30:26 -210.694145 0.0283 BFGS: 26 18:30:26 -210.694648 0.0286 BFGS: 27 18:30:26 -210.695010 0.0288 BFGS: 28 18:30:26 -210.695413 0.0289 BFGS: 29 18:30:26 -210.695685 0.0288 BFGS: 30 18:30:26 -210.695792 0.0286 BFGS: 31 18:30:26 -210.695850 0.0281 BFGS: 32 18:30:26 -210.695957 0.0267 BFGS: 33 18:30:26 -210.696185 0.0231 BFGS: 34 18:30:26 -210.696595 0.0185 BFGS: 35 18:30:26 -210.697059 0.0161 BFGS: 36 18:30:26 -210.697303 0.0071 BFGS: 37 18:30:26 -210.697348 0.0011 BFGS: 38 18:30:26 -210.697350 0.0001 BFGS: 39 18:30:26 -210.697351 0.0000 BFGS: 40 18:30:26 -210.697351 0.0000 BFGS: 41 18:30:26 -210.697351 0.0000 BFGS: 42 18:30:26 -210.697351 0.0000 Minimization converged after 42 steps. Maximum force component: 2.8120600633912326e-09 eV/Angstrom Maximum stress component: 4.589057108494519e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.45103809e-33 1.63062069e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.15918917e-01 7.19671695e-01 4.36879418e-01] [2.80328305e-01 3.96247222e-01 4.36879418e-01] [6.03752778e-01 8.84081083e-01 4.36879418e-01] [7.82585584e-01 5.30050282e-02 7.70212751e-01] [9.46994972e-01 7.29580556e-01 7.70212751e-01] [2.70419444e-01 2.17414416e-01 7.70212751e-01] [4.49252251e-01 3.86338362e-01 1.03546084e-01] [6.13661638e-01 6.29138891e-02 1.03546084e-01] [9.37086111e-01 5.50747749e-01 1.03546084e-01] [8.84081083e-01 2.80328305e-01 5.63120582e-01] [7.19671695e-01 6.03752778e-01 5.63120582e-01] [3.96247222e-01 1.15918917e-01 5.63120582e-01] [5.50747749e-01 6.13661638e-01 8.96453916e-01] [3.86338362e-01 9.37086111e-01 8.96453916e-01] [6.29138891e-02 4.49252251e-01 8.96453916e-01] [2.17414416e-01 9.46994972e-01 2.29787249e-01] [5.30050282e-02 2.70419444e-01 2.29787249e-01] [7.29580556e-01 7.82585584e-01 2.29787249e-01] [9.54541047e-01 7.86576577e-01 2.60490222e-01] [2.13423423e-01 1.67964470e-01 2.60490222e-01] [8.32035530e-01 4.54589532e-02 2.60490222e-01] [6.21207713e-01 1.19909910e-01 5.93823556e-01] [8.80090090e-01 5.01297803e-01 5.93823556e-01] [4.98702197e-01 3.78792287e-01 5.93823556e-01] [2.87874380e-01 4.53243243e-01 9.27156889e-01] [5.46756757e-01 8.34631137e-01 9.27156889e-01] [1.65368863e-01 7.12125620e-01 9.27156889e-01] [4.54589532e-02 2.13423423e-01 7.39509778e-01] [7.86576577e-01 8.32035530e-01 7.39509778e-01] [1.67964470e-01 9.54541047e-01 7.39509778e-01] [7.12125620e-01 5.46756757e-01 7.28431109e-02] [4.53243243e-01 1.65368863e-01 7.28431109e-02] [8.34631137e-01 2.87874380e-01 7.28431109e-02] [3.78792287e-01 8.80090090e-01 4.06176444e-01] [1.19909910e-01 4.98702197e-01 4.06176444e-01] [5.01297803e-01 6.21207713e-01 4.06176444e-01]] cellpar = Cell([[11.300731440106377, 2.339425008232272e-14, -1.1656344128067881e-17], [-5.650365720053208, 9.786720508477615, -3.3000337763415404e-18], [-8.919848856269567e-16, 3.7712264014740255e-15, 4.998871567888855]]) forces = [[ 6.19076752e-32 -3.67670448e-46 -6.57235725e-31] [-2.73642446e-46 1.15693397e-45 1.53355003e-30] [ 6.19076752e-32 -3.67670448e-46 -6.57235725e-31] [ 1.47030729e-31 -4.02102146e-32 -2.19078575e-31] [ 4.02399889e-31 1.60840858e-31 6.57235725e-31] [ 1.23815350e-31 9.10405140e-47 -2.19078575e-31] [-6.27825376e-10 -3.60217157e-10 -2.54311029e-10] [ 6.25869897e-10 -3.63604146e-10 -2.54311029e-10] [ 1.95547928e-12 7.23821303e-10 -2.54311029e-10] [-6.27825376e-10 -3.60217157e-10 -2.54311029e-10] [ 6.25869897e-10 -3.63604146e-10 -2.54311029e-10] [ 1.95547928e-12 7.23821303e-10 -2.54311029e-10] [-6.27825376e-10 -3.60217157e-10 -2.54311029e-10] [ 6.25869897e-10 -3.63604146e-10 -2.54311029e-10] [ 1.95547928e-12 7.23821303e-10 -2.54311029e-10] [ 6.27825376e-10 3.60217157e-10 2.54311029e-10] [-6.25869897e-10 3.63604146e-10 2.54311029e-10] [-1.95547928e-12 -7.23821303e-10 2.54311029e-10] [ 6.27825376e-10 3.60217157e-10 2.54311029e-10] [-6.25869897e-10 3.63604146e-10 2.54311029e-10] [-1.95547928e-12 -7.23821303e-10 2.54311029e-10] [ 6.27825376e-10 3.60217157e-10 2.54311029e-10] [-6.25869897e-10 3.63604146e-10 2.54311029e-10] [-1.95547928e-12 -7.23821303e-10 2.54311029e-10] [-2.21738298e-09 -1.78350014e-09 4.40381117e-10] [ 2.65324792e-09 -1.02855992e-09 4.40381117e-10] [-4.35864937e-10 2.81206006e-09 4.40381117e-10] [-2.21738298e-09 -1.78350014e-09 4.40381117e-10] [ 2.65324792e-09 -1.02855992e-09 4.40381117e-10] [-4.35864937e-10 2.81206006e-09 4.40381117e-10] [-2.21738298e-09 -1.78350014e-09 4.40381117e-10] [ 2.65324792e-09 -1.02855992e-09 4.40381117e-10] [-4.35864937e-10 2.81206006e-09 4.40381117e-10] [ 2.21738298e-09 1.78350014e-09 -4.40381117e-10] [-2.65324792e-09 1.02855992e-09 -4.40381117e-10] [ 4.35864937e-10 -2.81206006e-09 -4.40381117e-10] [ 2.21738298e-09 1.78350014e-09 -4.40381117e-10] [-2.65324792e-09 1.02855992e-09 -4.40381117e-10] [ 4.35864937e-10 -2.81206006e-09 -4.40381117e-10] [ 2.21738298e-09 1.78350014e-09 -4.40381117e-10] [-2.65324792e-09 1.02855992e-09 -4.40381117e-10] [ 4.35864937e-10 -2.81206006e-09 -4.40381117e-10]] stress = [-1.89797200e-11 -1.89797200e-11 4.58905711e-11 2.21272180e-26 -6.49192440e-28 9.05223075e-28] energy per atom = -5.016603583445276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0