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 13:34:59 -393.588208 0.8144 BFGS: 1 13:35:00 -393.749755 0.7074 BFGS: 2 13:35:00 -394.186221 0.2688 BFGS: 3 13:35:00 -394.274649 0.2568 BFGS: 4 13:35:00 -394.292066 0.2274 BFGS: 5 13:35:00 -394.350481 0.1901 BFGS: 6 13:35:00 -394.371401 0.1762 BFGS: 7 13:35:01 -394.381658 0.1665 BFGS: 8 13:35:01 -394.387887 0.1683 BFGS: 9 13:35:01 -394.397084 0.1647 BFGS: 10 13:35:01 -394.404957 0.1557 BFGS: 11 13:35:01 -394.409942 0.1450 BFGS: 12 13:35:01 -394.413278 0.1356 BFGS: 13 13:35:01 -394.417847 0.1214 BFGS: 14 13:35:01 -394.424167 0.1000 BFGS: 15 13:35:01 -394.429833 0.0848 BFGS: 16 13:35:02 -394.432849 0.0688 BFGS: 17 13:35:02 -394.434410 0.0660 BFGS: 18 13:35:02 -394.435915 0.0634 BFGS: 19 13:35:03 -394.437634 0.0582 BFGS: 20 13:35:03 -394.438948 0.0512 BFGS: 21 13:35:04 -394.439734 0.0456 BFGS: 22 13:35:06 -394.440384 0.0441 BFGS: 23 13:35:06 -394.441176 0.0469 BFGS: 24 13:35:06 -394.441928 0.0481 BFGS: 25 13:35:06 -394.442420 0.0473 BFGS: 26 13:35:06 -394.442764 0.0458 BFGS: 27 13:35:06 -394.443208 0.0437 BFGS: 28 13:35:06 -394.443886 0.0413 BFGS: 29 13:35:06 -394.444652 0.0393 BFGS: 30 13:35:07 -394.445241 0.0388 BFGS: 31 13:35:07 -394.445684 0.0389 BFGS: 32 13:35:07 -394.446254 0.0386 BFGS: 33 13:35:07 -394.447222 0.0381 BFGS: 34 13:35:07 -394.448548 0.0409 BFGS: 35 13:35:07 -394.449794 0.0354 BFGS: 36 13:35:08 -394.450712 0.0294 BFGS: 37 13:35:08 -394.451629 0.0378 BFGS: 38 13:35:08 -394.453056 0.0453 BFGS: 39 13:35:08 -394.454966 0.0436 BFGS: 40 13:35:08 -394.456562 0.0281 BFGS: 41 13:35:08 -394.457330 0.0219 BFGS: 42 13:35:08 -394.457558 0.0165 BFGS: 43 13:35:09 -394.457748 0.0124 BFGS: 44 13:35:09 -394.457935 0.0105 BFGS: 45 13:35:09 -394.458046 0.0094 BFGS: 46 13:35:09 -394.458075 0.0096 BFGS: 47 13:35:09 -394.458084 0.0098 BFGS: 48 13:35:09 -394.458098 0.0097 BFGS: 49 13:35:09 -394.458123 0.0092 BFGS: 50 13:35:09 -394.458155 0.0094 BFGS: 51 13:35:09 -394.458182 0.0099 BFGS: 52 13:35:09 -394.458202 0.0102 BFGS: 53 13:35:09 -394.458223 0.0104 BFGS: 54 13:35:09 -394.458261 0.0104 BFGS: 55 13:35:09 -394.458322 0.0100 BFGS: 56 13:35:09 -394.458391 0.0091 BFGS: 57 13:35:10 -394.458440 0.0080 BFGS: 58 13:35:10 -394.458473 0.0071 BFGS: 59 13:35:10 -394.458514 0.0061 BFGS: 60 13:35:10 -394.458580 0.0063 BFGS: 61 13:35:11 -394.458658 0.0048 BFGS: 62 13:35:11 -394.458703 0.0022 BFGS: 63 13:35:11 -394.458712 0.0006 BFGS: 64 13:35:11 -394.458713 0.0003 BFGS: 65 13:35:11 -394.458713 0.0002 BFGS: 66 13:35:11 -394.458713 0.0002 BFGS: 67 13:35:11 -394.458713 0.0002 BFGS: 68 13:35:11 -394.458713 0.0002 BFGS: 69 13:35:11 -394.458713 0.0002 BFGS: 70 13:35:11 -394.458713 0.0001 BFGS: 71 13:35:11 -394.458713 0.0001 BFGS: 72 13:35:11 -394.458713 0.0001 BFGS: 73 13:35:11 -394.458713 0.0000 BFGS: 74 13:35:11 -394.458713 0.0000 BFGS: 75 13:35:12 -394.458713 0.0000 BFGS: 76 13:35:12 -394.458713 0.0000 BFGS: 77 13:35:12 -394.458713 0.0000 Minimization converged after 77 steps. Maximum force component: 8.461245185926195e-10 eV/Angstrom Maximum stress component: 6.51772778722226e-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] [3.43608640e-33 3.93195506e-01 8.90233340e-01] [0.00000000e+00 6.06804494e-01 1.09766660e-01] [6.10984873e-33 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 5.31543852e-37] [6.81591742e-01 5.00000000e-01 5.00000000e-01] [8.18408258e-01 5.00000000e-01 3.55103470e-37] [1.81591742e-01 0.00000000e+00 5.00000000e-01] [6.81591742e-01 9.73455811e-38 0.00000000e+00] [3.18408258e-01 5.00000000e-01 5.00000000e-01] [1.81591742e-01 5.00000000e-01 0.00000000e+00] [8.18408258e-01 1.12824501e-36 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] [2.08691616e-33 3.05818562e-01 1.96884347e-01] [2.72905773e-33 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([[12.491002049279608, -1.2172208954941235e-37, 0.0], [-3.2425453888563937e-37, 9.151126008252845, 0.0], [0.0, 0.0, 9.116764633029725]]) forces = [[ 3.84908718e-32 3.70797802e-10 -1.05310036e-10] [-1.53963487e-31 -3.70797802e-10 -1.05310036e-10] [-1.53963487e-31 3.70797802e-10 1.05310036e-10] [ 2.64624744e-31 -3.70797802e-10 1.05310036e-10] [-1.31385876e-47 3.70797802e-10 -1.05310036e-10] [ 1.31385876e-47 -3.70797802e-10 -1.05310036e-10] [-3.07926974e-31 3.70797802e-10 1.05310036e-10] [-3.07926974e-31 -3.70797802e-10 1.05310036e-10] [ 4.47242215e-10 -5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 -5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 -5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 -5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 5.21988238e-10 3.46725686e-10] [-4.47242215e-10 5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 -5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 -5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 -5.21988238e-10 3.46725686e-10] [ 4.47242215e-10 5.21988238e-10 -3.46725686e-10] [-4.47242215e-10 -5.21988238e-10 -3.46725686e-10] [ 2.33075770e-11 -8.27865300e-10 4.08374401e-11] [-2.33075770e-11 8.27865300e-10 4.08374401e-11] [-2.33075770e-11 -8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 -8.27865300e-10 4.08374401e-11] [-2.33075770e-11 8.27865300e-10 4.08374401e-11] [-2.33075770e-11 -8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 8.27865300e-10 -4.08374401e-11] [-2.33075770e-11 8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 -8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 8.27865300e-10 4.08374401e-11] [-2.33075770e-11 -8.27865300e-10 4.08374401e-11] [-2.33075770e-11 8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 -8.27865300e-10 -4.08374401e-11] [ 2.33075770e-11 8.27865300e-10 4.08374401e-11] [-2.33075770e-11 -8.27865300e-10 4.08374401e-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] [ 5.72057669e-10 -1.40995421e-32 0.00000000e+00] [-5.72057669e-10 2.81990842e-32 0.00000000e+00] [ 5.72057669e-10 -5.63981683e-32 -1.12372800e-31] [-5.72057669e-10 1.40995421e-32 0.00000000e+00] [-5.72057669e-10 7.04977104e-33 0.00000000e+00] [ 5.72057669e-10 2.81990842e-32 0.00000000e+00] [-5.72057669e-10 2.81990842e-32 1.12372800e-31] [ 5.72057669e-10 2.81990842e-32 0.00000000e+00] [ 1.10630692e-47 -3.12222432e-10 0.00000000e+00] [-1.10630692e-47 3.12222432e-10 0.00000000e+00] [ 1.10630692e-47 -3.12222432e-10 0.00000000e+00] [-1.53963487e-31 3.12222432e-10 -2.24745600e-31] [-1.10630692e-47 3.12222432e-10 0.00000000e+00] [ 3.84908718e-32 -3.12222432e-10 0.00000000e+00] [-1.15472615e-31 3.12222432e-10 2.24745600e-31] [ 1.10630692e-47 -3.12222432e-10 2.24745600e-31] [ 1.15472615e-31 -3.26663558e-10 -8.46124519e-10] [ 3.84908718e-32 3.26663558e-10 -8.46124519e-10] [-3.84908718e-32 -3.26663558e-10 8.46124519e-10] [-1.15472615e-31 3.26663558e-10 8.46124519e-10] [ 3.07926974e-31 -3.26663558e-10 -8.46124519e-10] [-1.15747659e-47 3.26663558e-10 -8.46124519e-10] [ 1.15747659e-47 -3.26663558e-10 8.46124519e-10] [-1.15747659e-47 3.26663558e-10 8.46124519e-10]] stress = [ 2.65699832e-11 6.51772779e-11 6.29073930e-13 0.00000000e+00 0.00000000e+00 -2.98082861e-49] energy per atom = -5.800863428328346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0