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 12:35:35 -385.104432 1.0259 BFGS: 1 12:35:35 -385.417337 0.9296 BFGS: 2 12:35:35 -386.258149 0.6000 BFGS: 3 12:35:35 -386.758412 0.4260 BFGS: 4 12:35:35 -386.930532 0.3156 BFGS: 5 12:35:35 -386.957659 0.2698 BFGS: 6 12:35:35 -387.074895 0.1429 BFGS: 7 12:35:35 -387.081340 0.1422 BFGS: 8 12:35:35 -387.111897 0.1307 BFGS: 9 12:35:35 -387.117642 0.1247 BFGS: 10 12:35:36 -387.120700 0.1189 BFGS: 11 12:35:36 -387.122656 0.1145 BFGS: 12 12:35:36 -387.128219 0.1000 BFGS: 13 12:35:36 -387.133247 0.0846 BFGS: 14 12:35:36 -387.136619 0.0732 BFGS: 15 12:35:36 -387.138023 0.0696 BFGS: 16 12:35:36 -387.139210 0.0668 BFGS: 17 12:35:36 -387.140736 0.0613 BFGS: 18 12:35:36 -387.142126 0.0532 BFGS: 19 12:35:37 -387.142938 0.0462 BFGS: 20 12:35:37 -387.143438 0.0414 BFGS: 21 12:35:37 -387.144035 0.0358 BFGS: 22 12:35:37 -387.144844 0.0280 BFGS: 23 12:35:37 -387.145539 0.0216 BFGS: 24 12:35:37 -387.145884 0.0234 BFGS: 25 12:35:37 -387.146047 0.0238 BFGS: 26 12:35:37 -387.146216 0.0242 BFGS: 27 12:35:37 -387.146426 0.0250 BFGS: 28 12:35:37 -387.146596 0.0262 BFGS: 29 12:35:37 -387.146697 0.0271 BFGS: 30 12:35:37 -387.146777 0.0276 BFGS: 31 12:35:37 -387.146884 0.0278 BFGS: 32 12:35:37 -387.147012 0.0277 BFGS: 33 12:35:37 -387.147120 0.0271 BFGS: 34 12:35:37 -387.147202 0.0264 BFGS: 35 12:35:37 -387.147306 0.0256 BFGS: 36 12:35:37 -387.147511 0.0244 BFGS: 37 12:35:37 -387.147894 0.0225 BFGS: 38 12:35:37 -387.148464 0.0229 BFGS: 39 12:35:38 -387.149060 0.0299 BFGS: 40 12:35:38 -387.149573 0.0325 BFGS: 41 12:35:38 -387.150124 0.0313 BFGS: 42 12:35:38 -387.150926 0.0261 BFGS: 43 12:35:38 -387.151823 0.0239 BFGS: 44 12:35:38 -387.152534 0.0159 BFGS: 45 12:35:38 -387.152772 0.0081 BFGS: 46 12:35:38 -387.152822 0.0064 BFGS: 47 12:35:38 -387.152856 0.0057 BFGS: 48 12:35:38 -387.152901 0.0045 BFGS: 49 12:35:38 -387.152938 0.0033 BFGS: 50 12:35:38 -387.152952 0.0022 BFGS: 51 12:35:38 -387.152954 0.0016 BFGS: 52 12:35:38 -387.152955 0.0016 BFGS: 53 12:35:38 -387.152958 0.0017 BFGS: 54 12:35:38 -387.152962 0.0018 BFGS: 55 12:35:38 -387.152965 0.0018 BFGS: 56 12:35:38 -387.152966 0.0017 BFGS: 57 12:35:38 -387.152967 0.0017 BFGS: 58 12:35:38 -387.152967 0.0017 BFGS: 59 12:35:38 -387.152969 0.0017 BFGS: 60 12:35:38 -387.152969 0.0017 BFGS: 61 12:35:38 -387.152970 0.0018 BFGS: 62 12:35:38 -387.152970 0.0018 BFGS: 63 12:35:38 -387.152971 0.0019 BFGS: 64 12:35:38 -387.152972 0.0020 BFGS: 65 12:35:38 -387.152975 0.0021 BFGS: 66 12:35:38 -387.152980 0.0022 BFGS: 67 12:35:38 -387.152985 0.0023 BFGS: 68 12:35:38 -387.152987 0.0022 BFGS: 69 12:35:38 -387.152988 0.0020 BFGS: 70 12:35:38 -387.152991 0.0018 BFGS: 71 12:35:38 -387.152995 0.0017 BFGS: 72 12:35:38 -387.153003 0.0017 BFGS: 73 12:35:38 -387.153011 0.0012 BFGS: 74 12:35:38 -387.153014 0.0005 BFGS: 75 12:35:38 -387.153015 0.0001 BFGS: 76 12:35:38 -387.153015 0.0000 BFGS: 77 12:35:38 -387.153015 0.0000 BFGS: 78 12:35:38 -387.153015 0.0000 BFGS: 79 12:35:39 -387.153015 0.0000 Minimization converged after 79 steps. Maximum force component: 1.28050440921252e-09 eV/Angstrom Maximum stress component: 3.455295007192075e-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] [7.63424737e-33 6.04993949e-01 1.07979729e-01] [4.77430135e-33 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] [6.78633931e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.20884818e-01 4.50311140e-37 0.00000000e+00] [6.79115182e-01 5.00000000e-01 5.00000000e-01] [8.20884818e-01 5.00000000e-01 0.00000000e+00] [1.79115182e-01 1.71075096e-37 5.00000000e-01] [6.79115182e-01 6.12181561e-37 2.52376140e-37] [3.20884818e-01 5.00000000e-01 5.00000000e-01] [1.79115182e-01 5.00000000e-01 0.00000000e+00] [8.20884818e-01 0.00000000e+00 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] [4.51132214e-33 2.99379987e-01 2.03377782e-01] [0.00000000e+00 2.00620013e-01 7.03377782e-01] [8.71075824e-36 7.99379987e-01 2.96622218e-01] [0.00000000e+00 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, -1.2239758507787239e-36, 0.0], [-2.4581117216585095e-36, 9.201190845392697, 0.0], [0.0, 0.0, 9.151785508906029]]) forces = [[-5.68888176e-32 -2.71377944e-10 1.18654320e-09] [-1.04296166e-31 2.71377944e-10 1.18654320e-09] [-4.74073480e-32 -2.71377944e-10 -1.18654320e-09] [ 5.68888176e-32 2.71377944e-10 -1.18654320e-09] [-3.03407027e-31 -2.71377944e-10 1.18654320e-09] [-1.51703514e-31 2.71377944e-10 1.18654320e-09] [ 7.24990184e-47 -2.71377944e-10 -1.18654320e-09] [-7.24990184e-47 2.71377944e-10 -1.18654320e-09] [ 1.35364178e-10 4.51352334e-10 1.83779421e-10] [-1.35364178e-10 -4.51352334e-10 1.83779421e-10] [-1.35364178e-10 4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 -4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 4.51352334e-10 1.83779421e-10] [-1.35364178e-10 -4.51352334e-10 1.83779421e-10] [-1.35364178e-10 4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 -4.51352334e-10 -1.83779421e-10] [-1.35364178e-10 -4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 -4.51352334e-10 1.83779421e-10] [-1.35364178e-10 4.51352334e-10 1.83779421e-10] [-1.35364178e-10 -4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 4.51352334e-10 -1.83779421e-10] [ 1.35364178e-10 -4.51352334e-10 1.83779421e-10] [-1.35364178e-10 4.51352334e-10 1.83779421e-10] [ 7.09559832e-10 -7.16068579e-10 3.58948783e-10] [-7.09559832e-10 7.16068579e-10 3.58948783e-10] [-7.09559832e-10 -7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 -7.16068579e-10 3.58948783e-10] [-7.09559832e-10 7.16068579e-10 3.58948783e-10] [-7.09559832e-10 -7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 7.16068579e-10 -3.58948783e-10] [-7.09559832e-10 7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 -7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 7.16068579e-10 3.58948783e-10] [-7.09559832e-10 -7.16068579e-10 3.58948783e-10] [-7.09559832e-10 7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 -7.16068579e-10 -3.58948783e-10] [ 7.09559832e-10 7.16068579e-10 3.58948783e-10] [-7.09559832e-10 -7.16068579e-10 3.58948783e-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] [-9.76839483e-11 9.71450943e-48 0.00000000e+00] [ 9.76839483e-11 -9.71450943e-48 0.00000000e+00] [-9.76839483e-11 9.71450943e-48 0.00000000e+00] [ 9.76839483e-11 -9.71450943e-48 0.00000000e+00] [ 9.76839483e-11 -9.71450943e-48 0.00000000e+00] [-9.76839483e-11 9.71450943e-48 0.00000000e+00] [ 9.76839483e-11 -9.71450943e-48 0.00000000e+00] [-9.76839483e-11 9.71450943e-48 0.00000000e+00] [ 1.51703514e-31 -1.28050441e-09 -3.38413397e-31] [-3.42088644e-46 1.28050441e-09 -2.25608931e-31] [ 1.51703514e-31 -1.28050441e-09 -2.25608931e-31] [-3.42088644e-46 1.28050441e-09 -2.25608931e-31] [-9.48146960e-32 1.28050441e-09 3.38413397e-31] [-7.58517568e-32 -1.28050441e-09 1.12804466e-31] [-7.58517568e-32 1.28050441e-09 -2.25608931e-31] [-5.68888176e-32 -1.28050441e-09 2.25608931e-31] [-7.58517568e-32 -2.38102744e-10 -5.23392593e-10] [-6.36094996e-47 2.38102744e-10 -5.23392593e-10] [-1.51703514e-31 -2.38102744e-10 5.23392593e-10] [ 7.58517568e-32 2.38102744e-10 5.23392593e-10] [-1.51703514e-31 -2.38102744e-10 -5.23392593e-10] [-6.36094996e-47 2.38102744e-10 -5.23392593e-10] [ 6.36094996e-47 -2.38102744e-10 5.23392593e-10] [ 1.51703514e-31 2.38102744e-10 5.23392593e-10]] stress = [-3.45529501e-11 -2.03103441e-11 2.59459764e-11 0.00000000e+00 0.00000000e+00 -6.19828947e-48] energy per atom = -5.693426685308254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0