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_MendelevKramerHao_2012_NiZr__MO_149104665840_005 ==== 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 12:14:58 -393.588208 0.814420 BFGS: 1 12:14:58 -393.749755 0.707408 BFGS: 2 12:14:59 -394.186221 0.268784 BFGS: 3 12:14:59 -394.274649 0.256759 BFGS: 4 12:14:59 -394.292066 0.227377 BFGS: 5 12:15:00 -394.350481 0.190107 BFGS: 6 12:15:00 -394.371401 0.176157 BFGS: 7 12:15:00 -394.381658 0.166549 BFGS: 8 12:15:01 -394.387887 0.168252 BFGS: 9 12:15:01 -394.397084 0.164681 BFGS: 10 12:15:02 -394.404957 0.155671 BFGS: 11 12:15:02 -394.409942 0.145014 BFGS: 12 12:15:02 -394.413278 0.135560 BFGS: 13 12:15:02 -394.417847 0.121413 BFGS: 14 12:15:03 -394.424167 0.099963 BFGS: 15 12:15:03 -394.429833 0.084796 BFGS: 16 12:15:04 -394.432849 0.068819 BFGS: 17 12:15:04 -394.434410 0.065984 BFGS: 18 12:15:04 -394.435915 0.063444 BFGS: 19 12:15:05 -394.437634 0.058188 BFGS: 20 12:15:05 -394.438948 0.051204 BFGS: 21 12:15:05 -394.439734 0.045551 BFGS: 22 12:15:06 -394.440384 0.044114 BFGS: 23 12:15:06 -394.441176 0.046912 BFGS: 24 12:15:06 -394.441928 0.048074 BFGS: 25 12:15:07 -394.442420 0.047280 BFGS: 26 12:15:07 -394.442764 0.045752 BFGS: 27 12:15:07 -394.443208 0.043749 BFGS: 28 12:15:07 -394.443886 0.041276 BFGS: 29 12:15:08 -394.444652 0.039348 BFGS: 30 12:15:08 -394.445241 0.038796 BFGS: 31 12:15:08 -394.445684 0.038883 BFGS: 32 12:15:09 -394.446254 0.038566 BFGS: 33 12:15:09 -394.447222 0.038106 BFGS: 34 12:15:09 -394.448548 0.040920 BFGS: 35 12:15:10 -394.449794 0.035357 BFGS: 36 12:15:10 -394.450712 0.029356 BFGS: 37 12:15:10 -394.451629 0.037790 BFGS: 38 12:15:10 -394.453056 0.045277 BFGS: 39 12:15:11 -394.454966 0.043560 BFGS: 40 12:15:11 -394.456562 0.028090 BFGS: 41 12:15:11 -394.457330 0.021871 BFGS: 42 12:15:12 -394.457558 0.016485 BFGS: 43 12:15:12 -394.457748 0.012407 BFGS: 44 12:15:12 -394.457935 0.010450 BFGS: 45 12:15:12 -394.458046 0.009358 BFGS: 46 12:15:13 -394.458075 0.009574 BFGS: 47 12:15:13 -394.458084 0.009767 BFGS: 48 12:15:13 -394.458098 0.009736 BFGS: 49 12:15:14 -394.458123 0.009245 BFGS: 50 12:15:14 -394.458155 0.009447 BFGS: 51 12:15:14 -394.458182 0.009877 BFGS: 52 12:15:14 -394.458202 0.010191 BFGS: 53 12:15:15 -394.458223 0.010370 BFGS: 54 12:15:15 -394.458261 0.010393 BFGS: 55 12:15:15 -394.458322 0.010032 BFGS: 56 12:15:15 -394.458391 0.009126 BFGS: 57 12:15:16 -394.458440 0.008031 BFGS: 58 12:15:16 -394.458473 0.007089 BFGS: 59 12:15:16 -394.458514 0.006122 BFGS: 60 12:15:16 -394.458580 0.006336 BFGS: 61 12:15:17 -394.458658 0.004843 BFGS: 62 12:15:17 -394.458703 0.002209 BFGS: 63 12:15:17 -394.458712 0.000639 BFGS: 64 12:15:17 -394.458713 0.000295 BFGS: 65 12:15:18 -394.458713 0.000245 BFGS: 66 12:15:18 -394.458713 0.000189 BFGS: 67 12:15:18 -394.458713 0.000173 BFGS: 68 12:15:18 -394.458713 0.000159 BFGS: 69 12:15:18 -394.458713 0.000152 BFGS: 70 12:15:19 -394.458713 0.000143 BFGS: 71 12:15:19 -394.458713 0.000110 BFGS: 72 12:15:19 -394.458713 0.000052 BFGS: 73 12:15:19 -394.458713 0.000014 BFGS: 74 12:15:20 -394.458713 0.000004 BFGS: 75 12:15:20 -394.458713 0.000001 BFGS: 76 12:15:20 -394.458713 0.000000 BFGS: 77 12:15:21 -394.458713 0.000000 Minimization converged after 77 steps. Maximum force component: 8.46126234998161e-10 eV/Angstrom Maximum stress component: 6.517749605859628e-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 1.06804494e-01 3.90233340e-01] [1.50512403e-37 3.93195506e-01 8.90233340e-01] [0.00000000e+00 6.06804494e-01 1.09766660e-01] [0.00000000e+00 8.93195506e-01 6.09766660e-01] [5.00000000e-01 6.06804494e-01 3.90233340e-01] [5.00000000e-01 8.93195506e-01 8.90233340e-01] [5.00000000e-01 1.06804494e-01 1.09766660e-01] [5.00000000e-01 3.93195506e-01 6.09766660e-01] [1.47939574e-01 8.74004576e-03 2.02513910e-01] [8.52060426e-01 4.91259954e-01 7.02513910e-01] [8.52060426e-01 5.08740046e-01 2.97486090e-01] [1.47939574e-01 9.91259954e-01 7.97486090e-01] [6.47939574e-01 5.08740046e-01 2.02513910e-01] [3.52060426e-01 9.91259954e-01 7.02513910e-01] [3.52060426e-01 8.74004576e-03 2.97486090e-01] [6.47939574e-01 4.91259954e-01 7.97486090e-01] [8.52060426e-01 9.91259954e-01 7.97486090e-01] [1.47939574e-01 5.08740046e-01 2.97486090e-01] [1.47939574e-01 4.91259954e-01 7.02513910e-01] [8.52060426e-01 8.74004576e-03 2.02513910e-01] [3.52060426e-01 4.91259954e-01 7.97486090e-01] [6.47939574e-01 8.74004576e-03 2.97486090e-01] [6.47939574e-01 9.91259954e-01 7.02513910e-01] [3.52060426e-01 5.08740046e-01 2.02513910e-01] [3.53477510e-01 2.95945203e-01 9.66153831e-03] [6.46522490e-01 2.04054797e-01 5.09661538e-01] [6.46522490e-01 7.95945203e-01 4.90338462e-01] [3.53477510e-01 7.04054797e-01 9.90338462e-01] [8.53477510e-01 7.95945203e-01 9.66153831e-03] [1.46522490e-01 7.04054797e-01 5.09661538e-01] [1.46522490e-01 2.95945203e-01 4.90338462e-01] [8.53477510e-01 2.04054797e-01 9.90338462e-01] [6.46522490e-01 7.04054797e-01 9.90338462e-01] [3.53477510e-01 7.95945203e-01 4.90338462e-01] [3.53477510e-01 2.04054797e-01 5.09661538e-01] [6.46522490e-01 2.95945203e-01 9.66153831e-03] [1.46522490e-01 2.04054797e-01 9.90338462e-01] [8.53477510e-01 2.95945203e-01 4.90338462e-01] [8.53477510e-01 7.04054797e-01 5.09661538e-01] [1.46522490e-01 7.95945203e-01 9.66153831e-03] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.67168128e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.18408258e-01 0.00000000e+00 1.31706451e-37] [6.81591742e-01 5.00000000e-01 5.00000000e-01] [8.18408258e-01 5.00000000e-01 0.00000000e+00] [1.81591742e-01 0.00000000e+00 5.00000000e-01] [6.81591742e-01 1.51859105e-33 0.00000000e+00] [3.18408258e-01 5.00000000e-01 5.00000000e-01] [1.81591742e-01 5.00000000e-01 0.00000000e+00] [8.18408258e-01 3.92633870e-33 5.00000000e-01] [2.50000000e-01 2.49592321e-01 2.50000000e-01] [7.50000000e-01 2.50407679e-01 7.50000000e-01] [7.50000000e-01 7.49592321e-01 2.50000000e-01] [2.50000000e-01 7.50407679e-01 7.50000000e-01] [7.50000000e-01 7.50407679e-01 7.50000000e-01] [2.50000000e-01 7.49592321e-01 2.50000000e-01] [2.50000000e-01 2.50407679e-01 7.50000000e-01] [7.50000000e-01 2.49592321e-01 2.50000000e-01] [0.00000000e+00 3.05818562e-01 1.96884347e-01] [0.00000000e+00 1.94181438e-01 6.96884347e-01] [0.00000000e+00 8.05818562e-01 3.03115653e-01] [0.00000000e+00 6.94181438e-01 8.03115653e-01] [5.00000000e-01 8.05818562e-01 1.96884347e-01] [5.00000000e-01 6.94181438e-01 6.96884347e-01] [5.00000000e-01 3.05818562e-01 3.03115653e-01] [5.00000000e-01 1.94181438e-01 8.03115653e-01]] cellpar = Cell([[12.491002049279611, 9.776584896452325e-37, 0.0], [2.6519215270883473e-37, 9.151126008252845, 0.0], [0.0, 0.0, 9.116764633029725]]) forces = [[ 1.07453754e-47 3.70796359e-10 -1.05310273e-10] [-1.07453754e-47 -3.70796359e-10 -1.05310273e-10] [ 1.07453754e-47 3.70796359e-10 1.05310273e-10] [-1.07453754e-47 -3.70796359e-10 1.05310273e-10] [ 1.07453754e-47 3.70796359e-10 -1.05310273e-10] [-1.07453754e-47 -3.70796359e-10 -1.05310273e-10] [ 1.07453754e-47 3.70796359e-10 1.05310273e-10] [-1.07453754e-47 -3.70796359e-10 1.05310273e-10] [ 4.47235612e-10 -5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 -5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 -5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 -5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 5.21990379e-10 3.46725710e-10] [-4.47235612e-10 5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 -5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 -5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 -5.21990379e-10 3.46725710e-10] [ 4.47235612e-10 5.21990379e-10 -3.46725710e-10] [-4.47235612e-10 -5.21990379e-10 -3.46725710e-10] [ 2.33070978e-11 -8.27867255e-10 4.08343638e-11] [-2.33070978e-11 8.27867255e-10 4.08343638e-11] [-2.33070978e-11 -8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 -8.27867255e-10 4.08343638e-11] [-2.33070978e-11 8.27867255e-10 4.08343638e-11] [-2.33070978e-11 -8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 8.27867255e-10 -4.08343638e-11] [-2.33070978e-11 8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 -8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 8.27867255e-10 4.08343638e-11] [-2.33070978e-11 -8.27867255e-10 4.08343638e-11] [-2.33070978e-11 8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 -8.27867255e-10 -4.08343638e-11] [ 2.33070978e-11 8.27867255e-10 4.08343638e-11] [-2.33070978e-11 -8.27867255e-10 4.08343638e-11] [ 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] [ 5.72067521e-10 5.63981683e-32 0.00000000e+00] [-5.72067521e-10 2.81990842e-32 0.00000000e+00] [ 5.72067521e-10 5.63981683e-32 2.24745600e-31] [-5.72067521e-10 -4.47751643e-47 0.00000000e+00] [-5.72067521e-10 -4.47751643e-47 0.00000000e+00] [ 5.72067521e-10 2.81990842e-32 0.00000000e+00] [-5.72067521e-10 -4.47751643e-47 -2.24745600e-31] [ 5.72067521e-10 5.63981683e-32 0.00000000e+00] [-3.07926974e-31 -3.12220114e-10 -1.34847360e-30] [ 8.46799180e-31 3.12220114e-10 -4.49491200e-31] [ 1.00076267e-30 -3.12220114e-10 0.00000000e+00] [ 3.07926974e-31 3.12220114e-10 4.49491200e-31] [ 9.04788373e-48 3.12220114e-10 4.49491200e-31] [ 9.23780923e-31 -3.12220114e-10 4.49491200e-31] [ 6.15853949e-31 3.12220114e-10 0.00000000e+00] [ 9.23780923e-31 -3.12220114e-10 -4.49491200e-31] [-9.46635314e-48 -3.26660459e-10 -8.46126235e-10] [ 9.46635314e-48 3.26660459e-10 -8.46126235e-10] [-9.46635314e-48 -3.26660459e-10 8.46126235e-10] [ 9.46635314e-48 3.26660459e-10 8.46126235e-10] [-9.46635314e-48 -3.26660459e-10 -8.46126235e-10] [ 9.46635314e-48 3.26660459e-10 -8.46126235e-10] [-9.46635314e-48 -3.26660459e-10 8.46126235e-10] [ 9.46635314e-48 3.26660459e-10 8.46126235e-10]] stress = [2.65703923e-11 6.51774961e-11 6.29333026e-13 0.00000000e+00 0.00000000e+00 2.69580611e-35] energy per atom = -5.8008634283283405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0