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 12:14:45 -385.104432 1.025890 BFGS: 1 12:14:45 -385.417337 0.929643 BFGS: 2 12:14:45 -386.258149 0.599976 BFGS: 3 12:14:45 -386.758412 0.426045 BFGS: 4 12:14:45 -386.930532 0.315578 BFGS: 5 12:14:46 -386.957659 0.269776 BFGS: 6 12:14:46 -387.074895 0.142939 BFGS: 7 12:14:46 -387.081340 0.142156 BFGS: 8 12:14:46 -387.111897 0.130717 BFGS: 9 12:14:47 -387.117642 0.124677 BFGS: 10 12:14:47 -387.120700 0.118873 BFGS: 11 12:14:47 -387.122656 0.114466 BFGS: 12 12:14:47 -387.128219 0.100015 BFGS: 13 12:14:48 -387.133247 0.084642 BFGS: 14 12:14:48 -387.136619 0.073239 BFGS: 15 12:14:48 -387.138023 0.069580 BFGS: 16 12:14:48 -387.139210 0.066782 BFGS: 17 12:14:49 -387.140736 0.061301 BFGS: 18 12:14:49 -387.142126 0.053206 BFGS: 19 12:14:49 -387.142938 0.046227 BFGS: 20 12:14:50 -387.143438 0.041414 BFGS: 21 12:14:50 -387.144035 0.035815 BFGS: 22 12:14:50 -387.144844 0.027966 BFGS: 23 12:14:50 -387.145539 0.021587 BFGS: 24 12:14:51 -387.145884 0.023446 BFGS: 25 12:14:51 -387.146047 0.023840 BFGS: 26 12:14:51 -387.146216 0.024188 BFGS: 27 12:14:51 -387.146426 0.025023 BFGS: 28 12:14:52 -387.146596 0.026196 BFGS: 29 12:14:52 -387.146697 0.027086 BFGS: 30 12:14:52 -387.146777 0.027583 BFGS: 31 12:14:53 -387.146884 0.027843 BFGS: 32 12:14:53 -387.147012 0.027678 BFGS: 33 12:14:53 -387.147120 0.027093 BFGS: 34 12:14:54 -387.147202 0.026415 BFGS: 35 12:14:54 -387.147306 0.025626 BFGS: 36 12:14:54 -387.147511 0.024385 BFGS: 37 12:14:54 -387.147894 0.022463 BFGS: 38 12:14:55 -387.148464 0.022937 BFGS: 39 12:14:55 -387.149060 0.029874 BFGS: 40 12:14:55 -387.149573 0.032510 BFGS: 41 12:14:56 -387.150124 0.031337 BFGS: 42 12:14:56 -387.150926 0.026068 BFGS: 43 12:14:56 -387.151823 0.023935 BFGS: 44 12:14:56 -387.152534 0.015858 BFGS: 45 12:14:57 -387.152772 0.008068 BFGS: 46 12:14:57 -387.152822 0.006413 BFGS: 47 12:14:57 -387.152856 0.005733 BFGS: 48 12:14:58 -387.152901 0.004487 BFGS: 49 12:14:58 -387.152938 0.003269 BFGS: 50 12:14:58 -387.152952 0.002220 BFGS: 51 12:14:59 -387.152954 0.001586 BFGS: 52 12:14:59 -387.152955 0.001646 BFGS: 53 12:14:59 -387.152958 0.001730 BFGS: 54 12:15:00 -387.152962 0.001786 BFGS: 55 12:15:00 -387.152965 0.001775 BFGS: 56 12:15:00 -387.152966 0.001725 BFGS: 57 12:15:01 -387.152967 0.001690 BFGS: 58 12:15:01 -387.152967 0.001672 BFGS: 59 12:15:01 -387.152969 0.001689 BFGS: 60 12:15:02 -387.152969 0.001746 BFGS: 61 12:15:02 -387.152970 0.001801 BFGS: 62 12:15:02 -387.152970 0.001841 BFGS: 63 12:15:03 -387.152971 0.001898 BFGS: 64 12:15:03 -387.152972 0.001990 BFGS: 65 12:15:03 -387.152975 0.002122 BFGS: 66 12:15:04 -387.152980 0.002250 BFGS: 67 12:15:04 -387.152985 0.002267 BFGS: 68 12:15:04 -387.152987 0.002164 BFGS: 69 12:15:05 -387.152988 0.002031 BFGS: 70 12:15:05 -387.152991 0.001816 BFGS: 71 12:15:05 -387.152995 0.001723 BFGS: 72 12:15:06 -387.153003 0.001722 BFGS: 73 12:15:06 -387.153011 0.001233 BFGS: 74 12:15:06 -387.153014 0.000495 BFGS: 75 12:15:07 -387.153015 0.000076 BFGS: 76 12:15:07 -387.153015 0.000006 BFGS: 77 12:15:07 -387.153015 0.000001 BFGS: 78 12:15:08 -387.153015 0.000000 BFGS: 79 12:15:08 -387.153015 0.000000 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