element(s): ['Ni', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3561', '0.738534', '0.73816981', '0.30890687', '0.25133375', '0.1057578', '0.39604874', '0.31427782', '0.18679863', '0.64591244', '0.50712891', '0.20712817', '0.85407924', '0.79237792', '0.0063713943'] model name: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.1057578 0.39604874] [0.14591244 0.00712891 0.20712817] [0.35407924 0.29237792 0.00637139] [0. 0. 0. ] [0.30890687 0. 0. ] [0.25 0.25133375 0.25 ] [0. 0.31427782 0.18679863]] spacegroup = 64 cell = [[12.3561, 0, 0], [0, 9.1254, 0], [0, 0, 9.1209]] ========================================= Step Time Energy fmax BFGS: 0 14:46:11 -385.104432 1.0259 BFGS: 1 14:46:11 -385.417337 0.9296 BFGS: 2 14:46:11 -386.258149 0.6000 BFGS: 3 14:46:12 -386.758412 0.4260 BFGS: 4 14:46:12 -386.930532 0.3156 BFGS: 5 14:46:12 -386.957659 0.2698 BFGS: 6 14:46:12 -387.074895 0.1429 BFGS: 7 14:46:12 -387.081340 0.1422 BFGS: 8 14:46:13 -387.111897 0.1307 BFGS: 9 14:46:13 -387.117642 0.1247 BFGS: 10 14:46:13 -387.120700 0.1189 BFGS: 11 14:46:14 -387.122656 0.1145 BFGS: 12 14:46:14 -387.128219 0.1000 BFGS: 13 14:46:14 -387.133247 0.0846 BFGS: 14 14:46:14 -387.136619 0.0732 BFGS: 15 14:46:14 -387.138023 0.0696 BFGS: 16 14:46:14 -387.139210 0.0668 BFGS: 17 14:46:15 -387.140736 0.0613 BFGS: 18 14:46:15 -387.142126 0.0532 BFGS: 19 14:46:15 -387.142938 0.0462 BFGS: 20 14:46:15 -387.143438 0.0414 BFGS: 21 14:46:16 -387.144035 0.0358 BFGS: 22 14:46:16 -387.144844 0.0280 BFGS: 23 14:46:16 -387.145539 0.0216 BFGS: 24 14:46:16 -387.145884 0.0234 BFGS: 25 14:46:17 -387.146047 0.0238 BFGS: 26 14:46:17 -387.146216 0.0242 BFGS: 27 14:46:17 -387.146426 0.0250 BFGS: 28 14:46:17 -387.146596 0.0262 BFGS: 29 14:46:17 -387.146697 0.0271 BFGS: 30 14:46:18 -387.146777 0.0276 BFGS: 31 14:46:18 -387.146884 0.0278 BFGS: 32 14:46:18 -387.147012 0.0277 BFGS: 33 14:46:18 -387.147120 0.0271 BFGS: 34 14:46:18 -387.147202 0.0264 BFGS: 35 14:46:18 -387.147306 0.0256 BFGS: 36 14:46:19 -387.147511 0.0244 BFGS: 37 14:46:19 -387.147894 0.0225 BFGS: 38 14:46:19 -387.148464 0.0229 BFGS: 39 14:46:19 -387.149060 0.0299 BFGS: 40 14:46:19 -387.149573 0.0325 BFGS: 41 14:46:20 -387.150124 0.0313 BFGS: 42 14:46:20 -387.150926 0.0261 BFGS: 43 14:46:20 -387.151823 0.0239 BFGS: 44 14:46:21 -387.152534 0.0159 BFGS: 45 14:46:21 -387.152772 0.0081 BFGS: 46 14:46:21 -387.152822 0.0064 BFGS: 47 14:46:21 -387.152856 0.0057 BFGS: 48 14:46:21 -387.152901 0.0045 BFGS: 49 14:46:22 -387.152938 0.0033 BFGS: 50 14:46:22 -387.152952 0.0022 BFGS: 51 14:46:22 -387.152954 0.0016 BFGS: 52 14:46:22 -387.152955 0.0016 BFGS: 53 14:46:22 -387.152958 0.0017 BFGS: 54 14:46:22 -387.152962 0.0018 BFGS: 55 14:46:22 -387.152965 0.0018 BFGS: 56 14:46:22 -387.152966 0.0017 BFGS: 57 14:46:22 -387.152967 0.0017 BFGS: 58 14:46:23 -387.152967 0.0017 BFGS: 59 14:46:23 -387.152969 0.0017 BFGS: 60 14:46:23 -387.152969 0.0017 BFGS: 61 14:46:23 -387.152970 0.0018 BFGS: 62 14:46:23 -387.152970 0.0018 BFGS: 63 14:46:23 -387.152971 0.0019 BFGS: 64 14:46:23 -387.152972 0.0020 BFGS: 65 14:46:24 -387.152975 0.0021 BFGS: 66 14:46:24 -387.152980 0.0022 BFGS: 67 14:46:24 -387.152985 0.0023 BFGS: 68 14:46:24 -387.152987 0.0022 BFGS: 69 14:46:24 -387.152988 0.0020 BFGS: 70 14:46:24 -387.152991 0.0018 BFGS: 71 14:46:24 -387.152995 0.0017 BFGS: 72 14:46:24 -387.153003 0.0017 BFGS: 73 14:46:24 -387.153011 0.0012 BFGS: 74 14:46:24 -387.153014 0.0005 BFGS: 75 14:46:25 -387.153015 0.0001 BFGS: 76 14:46:25 -387.153015 0.0000 BFGS: 77 14:46:25 -387.153015 0.0000 BFGS: 78 14:46:25 -387.153015 0.0000 BFGS: 79 14:46:25 -387.153015 0.0000 Minimization converged after 79 steps. Maximum force component: 1.2805068852050213e-09 eV/Angstrom Maximum stress component: 3.455305976649194e-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', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 1.04993949e-01 3.92020271e-01] [0.00000000e+00 3.95006051e-01 8.92020271e-01] [1.34153006e-36 6.04993949e-01 1.07979729e-01] [2.46853527e-36 8.95006051e-01 6.07979729e-01] [5.00000000e-01 6.04993949e-01 3.92020271e-01] [5.00000000e-01 8.95006051e-01 8.92020271e-01] [5.00000000e-01 1.04993949e-01 1.07979729e-01] [5.00000000e-01 3.95006051e-01 6.07979729e-01] [1.46152890e-01 1.21944622e-02 1.99379801e-01] [8.53847110e-01 4.87805538e-01 6.99379801e-01] [8.53847110e-01 5.12194462e-01 3.00620199e-01] [1.46152890e-01 9.87805538e-01 8.00620199e-01] [6.46152890e-01 5.12194462e-01 1.99379801e-01] [3.53847110e-01 9.87805538e-01 6.99379801e-01] [3.53847110e-01 1.21944622e-02 3.00620199e-01] [6.46152890e-01 4.87805538e-01 8.00620199e-01] [8.53847110e-01 9.87805538e-01 8.00620199e-01] [1.46152890e-01 5.12194462e-01 3.00620199e-01] [1.46152890e-01 4.87805538e-01 6.99379801e-01] [8.53847110e-01 1.21944622e-02 1.99379801e-01] [3.53847110e-01 4.87805538e-01 8.00620199e-01] [6.46152890e-01 1.21944622e-02 3.00620199e-01] [6.46152890e-01 9.87805538e-01 6.99379801e-01] [3.53847110e-01 5.12194462e-01 1.99379801e-01] [3.55477516e-01 2.98839087e-01 1.21494543e-02] [6.44522484e-01 2.01160913e-01 5.12149454e-01] [6.44522484e-01 7.98839087e-01 4.87850546e-01] [3.55477516e-01 7.01160913e-01 9.87850546e-01] [8.55477516e-01 7.98839087e-01 1.21494543e-02] [1.44522484e-01 7.01160913e-01 5.12149454e-01] [1.44522484e-01 2.98839087e-01 4.87850546e-01] [8.55477516e-01 2.01160913e-01 9.87850546e-01] [6.44522484e-01 7.01160913e-01 9.87850546e-01] [3.55477516e-01 7.98839087e-01 4.87850546e-01] [3.55477516e-01 2.01160913e-01 5.12149454e-01] [6.44522484e-01 2.98839087e-01 1.21494543e-02] [1.44522484e-01 2.01160913e-01 9.87850546e-01] [8.55477516e-01 2.98839087e-01 4.87850546e-01] [8.55477516e-01 7.01160913e-01 5.12149454e-01] [1.44522484e-01 7.98839087e-01 1.21494543e-02] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.53875474e-54 5.00000000e-01] [3.20884818e-01 1.00951977e-34 0.00000000e+00] [6.79115182e-01 5.00000000e-01 5.00000000e-01] [8.20884818e-01 5.00000000e-01 0.00000000e+00] [1.79115182e-01 0.00000000e+00 5.00000000e-01] [6.79115182e-01 0.00000000e+00 7.57413596e-37] [3.20884818e-01 5.00000000e-01 5.00000000e-01] [1.79115182e-01 5.00000000e-01 7.28163627e-37] [8.20884818e-01 3.91581137e-34 5.00000000e-01] [2.50000000e-01 2.50692678e-01 2.50000000e-01] [7.50000000e-01 2.49307322e-01 7.50000000e-01] [7.50000000e-01 7.50692678e-01 2.50000000e-01] [2.50000000e-01 7.49307322e-01 7.50000000e-01] [7.50000000e-01 7.49307322e-01 7.50000000e-01] [2.50000000e-01 7.50692678e-01 2.50000000e-01] [2.50000000e-01 2.49307322e-01 7.50000000e-01] [7.50000000e-01 2.50692678e-01 2.50000000e-01] [0.00000000e+00 2.99379987e-01 2.03377782e-01] [0.00000000e+00 2.00620013e-01 7.03377782e-01] [0.00000000e+00 7.99379987e-01 2.96622218e-01] [4.37527268e-37 7.00620013e-01 7.96622218e-01] [5.00000000e-01 7.99379987e-01 2.03377782e-01] [5.00000000e-01 7.00620013e-01 7.03377782e-01] [5.00000000e-01 2.99379987e-01 2.96622218e-01] [5.00000000e-01 2.00620013e-01 7.96622218e-01]] cellpar = Cell([[12.30765120809529, -2.1415211522383067e-37, 0.0], [1.0151550140445176e-36, 9.201190845392697, 0.0], [0.0, 0.0, 9.151785508906029]]) forces = [[-2.99408090e-47 -2.71378355e-10 1.18654201e-09] [ 2.99408090e-47 2.71378355e-10 1.18654201e-09] [-2.99408090e-47 -2.71378355e-10 -1.18654201e-09] [ 2.99408090e-47 2.71378355e-10 -1.18654201e-09] [-2.99408090e-47 -2.71378355e-10 1.18654201e-09] [ 2.99408090e-47 2.71378355e-10 1.18654201e-09] [-2.99408090e-47 -2.71378355e-10 -1.18654201e-09] [ 2.99408090e-47 2.71378355e-10 -1.18654201e-09] [ 1.35362578e-10 4.51353599e-10 1.83781204e-10] [-1.35362578e-10 -4.51353599e-10 1.83781204e-10] [-1.35362578e-10 4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 -4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 4.51353599e-10 1.83781204e-10] [-1.35362578e-10 -4.51353599e-10 1.83781204e-10] [-1.35362578e-10 4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 -4.51353599e-10 -1.83781204e-10] [-1.35362578e-10 -4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 -4.51353599e-10 1.83781204e-10] [-1.35362578e-10 4.51353599e-10 1.83781204e-10] [-1.35362578e-10 -4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 4.51353599e-10 -1.83781204e-10] [ 1.35362578e-10 -4.51353599e-10 1.83781204e-10] [-1.35362578e-10 4.51353599e-10 1.83781204e-10] [ 7.09560711e-10 -7.16067794e-10 3.58947864e-10] [-7.09560711e-10 7.16067794e-10 3.58947864e-10] [-7.09560711e-10 -7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 -7.16067794e-10 3.58947864e-10] [-7.09560711e-10 7.16067794e-10 3.58947864e-10] [-7.09560711e-10 -7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 7.16067794e-10 -3.58947864e-10] [-7.09560711e-10 7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 -7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 7.16067794e-10 3.58947864e-10] [-7.09560711e-10 -7.16067794e-10 3.58947864e-10] [-7.09560711e-10 7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 -7.16067794e-10 -3.58947864e-10] [ 7.09560711e-10 7.16067794e-10 3.58947864e-10] [-7.09560711e-10 -7.16067794e-10 3.58947864e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.76848219e-11 1.69970784e-48 -5.64022328e-32] [ 9.76848219e-11 -2.26826867e-31 -5.64022328e-32] [-9.76848219e-11 1.69970784e-48 -5.64022328e-32] [ 9.76848219e-11 -1.13413433e-31 -2.82011164e-32] [ 9.76848219e-11 -1.69970784e-48 5.64022328e-32] [-9.76848219e-11 1.69970784e-48 5.64022328e-32] [ 9.76848219e-11 -1.69970784e-48 5.64022328e-32] [-9.76848219e-11 1.13413433e-31 2.82011164e-32] [-1.41276603e-46 -1.28050689e-09 0.00000000e+00] [-7.58517568e-31 1.28050689e-09 -5.64022328e-32] [ 1.13777635e-31 -1.28050689e-09 0.00000000e+00] [ 6.06814055e-31 1.28050689e-09 1.41005582e-31] [ 1.00503578e-30 1.28050689e-09 -1.41005582e-32] [ 1.51703514e-30 -1.28050689e-09 1.12804466e-31] [ 6.06814055e-31 1.28050689e-09 -1.69206698e-31] [ 1.42222044e-30 -1.28050689e-09 1.12804466e-31] [-2.62696719e-47 -2.38103798e-10 -5.23393164e-10] [ 2.62696719e-47 2.38103798e-10 -5.23393164e-10] [-2.62696719e-47 -2.38103798e-10 5.23393164e-10] [ 2.62696719e-47 2.38103798e-10 5.23393164e-10] [-2.62696719e-47 -2.38103798e-10 -5.23393164e-10] [ 2.62696719e-47 2.38103798e-10 -5.23393164e-10] [-2.62696719e-47 -2.38103798e-10 5.23393164e-10] [ 2.62696719e-47 2.38103798e-10 5.23393164e-10]] stress = [-3.45530598e-11 -2.03103972e-11 2.59459507e-11 0.00000000e+00 0.00000000e+00 2.55978859e-48] energy per atom = -5.693426685308247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0