element(s): ['Ni', 'Ti'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.319321', '0.4471723', '0.58019986', '0.058593312', '0.74084837', '0.23942938', '0.10580531', '0.5000153'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.12031935 0.71903214 0.45988051] [0.95767938 0.7817347 0.28175 ]] spacegroup = 148 cell = [[11.3193, 0, 0], [-5.65965, 9.8028013530572, 0], [0, 0, 5.0617]] ========================================= Step Time Energy fmax BFGS: 0 18:27:13 -410.718876 25.2690 BFGS: 1 18:27:13 -422.478432 22.9474 BFGS: 2 18:27:13 -428.114938 21.9939 BFGS: 3 18:27:14 -432.300856 20.8682 BFGS: 4 18:27:14 -435.892204 20.0332 BFGS: 5 18:27:14 -439.126779 19.2098 BFGS: 6 18:27:14 -442.100268 18.4373 BFGS: 7 18:27:14 -444.861640 17.7151 BFGS: 8 18:27:14 -447.465499 17.0125 BFGS: 9 18:27:14 -449.930351 16.3368 BFGS: 10 18:27:14 -452.269768 15.6847 BFGS: 11 18:27:14 -454.493201 15.1165 BFGS: 12 18:27:14 -456.608538 14.5689 BFGS: 13 18:27:14 -458.621432 14.0376 BFGS: 14 18:27:14 -460.537833 13.5304 BFGS: 15 18:27:14 -462.359282 13.0320 BFGS: 16 18:27:14 -464.093329 12.5499 BFGS: 17 18:27:14 -465.744918 12.0827 BFGS: 18 18:27:14 -467.317288 11.6346 BFGS: 19 18:27:14 -468.812876 11.1989 BFGS: 20 18:27:14 -470.235952 10.7810 BFGS: 21 18:27:14 -471.590219 10.3769 BFGS: 22 18:27:14 -472.879582 9.9887 BFGS: 23 18:27:14 -474.108382 9.6164 BFGS: 24 18:27:14 -475.281792 9.2600 BFGS: 25 18:27:14 -476.404258 8.9194 BFGS: 26 18:27:14 -477.481654 8.5943 BFGS: 27 18:27:14 -478.520157 8.2844 BFGS: 28 18:27:14 -479.527273 7.9945 BFGS: 29 18:27:14 -480.509861 7.7130 BFGS: 30 18:27:14 -481.476578 7.4437 BFGS: 31 18:27:14 -482.435770 7.1848 BFGS: 32 18:27:14 -483.395544 6.9375 BFGS: 33 18:27:14 -484.359967 6.6909 BFGS: 34 18:27:14 -485.329759 6.4425 BFGS: 35 18:27:14 -486.290425 6.1866 BFGS: 36 18:27:14 -487.204228 5.9100 BFGS: 37 18:27:15 -488.043939 5.6085 BFGS: 38 18:27:15 -488.804818 5.2942 BFGS: 39 18:27:15 -489.504183 4.9710 BFGS: 40 18:27:15 -490.164609 4.6446 BFGS: 41 18:27:15 -490.801233 4.3226 BFGS: 42 18:27:15 -491.420307 4.0052 BFGS: 43 18:27:15 -492.025121 3.6932 BFGS: 44 18:27:15 -492.616544 3.3893 BFGS: 45 18:27:15 -493.196352 3.0903 BFGS: 46 18:27:15 -493.765458 2.7917 BFGS: 47 18:27:15 -494.326414 2.4969 BFGS: 48 18:27:15 -494.880836 2.2616 BFGS: 49 18:27:15 -495.429904 2.2899 BFGS: 50 18:27:15 -495.974083 2.3223 BFGS: 51 18:27:15 -496.516046 2.3556 BFGS: 52 18:27:15 -497.057807 2.3916 BFGS: 53 18:27:15 -497.600624 2.4302 BFGS: 54 18:27:15 -498.146806 2.4699 BFGS: 55 18:27:15 -498.701013 2.5115 BFGS: 56 18:27:15 -499.264964 2.5566 BFGS: 57 18:27:15 -499.841154 2.8137 BFGS: 58 18:27:15 -500.438011 3.1343 BFGS: 59 18:27:15 -501.059751 3.4612 BFGS: 60 18:27:15 -501.714242 3.7926 BFGS: 61 18:27:15 -502.409746 4.1274 BFGS: 62 18:27:15 -503.156623 4.4625 BFGS: 63 18:27:15 -503.967669 4.7939 BFGS: 64 18:27:15 -504.858177 5.1148 BFGS: 65 18:27:15 -505.845143 5.4102 BFGS: 66 18:27:15 -506.939793 5.6587 BFGS: 67 18:27:15 -508.083146 5.7509 BFGS: 68 18:27:15 -508.680776 5.5447 BFGS: 69 18:27:15 -509.173640 5.3725 BFGS: 70 18:27:15 -509.578916 5.2501 BFGS: 71 18:27:15 -509.935966 5.1416 BFGS: 72 18:27:16 -510.257961 5.0375 BFGS: 73 18:27:16 -510.552585 4.9383 BFGS: 74 18:27:16 -510.824380 4.8422 BFGS: 75 18:27:16 -511.076820 4.7488 BFGS: 76 18:27:16 -511.312675 4.6578 BFGS: 77 18:27:16 -511.534270 4.5686 BFGS: 78 18:27:16 -511.743558 4.4807 BFGS: 79 18:27:16 -511.942215 4.3952 BFGS: 80 18:27:16 -512.131491 4.3088 BFGS: 81 18:27:16 -512.312412 4.2240 BFGS: 82 18:27:16 -512.485935 4.1376 BFGS: 83 18:27:16 -512.652279 4.0501 BFGS: 84 18:27:16 -512.812086 3.9624 BFGS: 85 18:27:16 -512.965324 3.8735 BFGS: 86 18:27:16 -513.112211 3.7810 BFGS: 87 18:27:16 -513.252621 3.6863 BFGS: 88 18:27:16 -513.386353 3.5873 BFGS: 89 18:27:16 -513.513133 3.4855 BFGS: 90 18:27:16 -513.632561 3.3771 BFGS: 91 18:27:16 -513.744252 3.2629 BFGS: 92 18:27:16 -513.847896 3.1432 BFGS: 93 18:27:16 -513.942908 3.0134 BFGS: 94 18:27:16 -514.028942 2.8730 BFGS: 95 18:27:16 -514.105851 2.7210 BFGS: 96 18:27:16 -514.173886 2.5499 BFGS: 97 18:27:16 -514.233817 2.3805 BFGS: 98 18:27:16 -514.289450 2.7479 BFGS: 99 18:27:16 -514.338275 2.9859 BFGS: 100 18:27:16 -514.403811 3.0959 BFGS: 101 18:27:16 -514.473671 2.9305 BFGS: 102 18:27:16 -514.521156 2.6367 BFGS: 103 18:27:16 -514.554044 2.3297 BFGS: 104 18:27:16 -514.576380 2.0281 BFGS: 105 18:27:16 -514.585932 1.9776 BFGS: 106 18:27:16 -514.589918 2.0253 BFGS: 107 18:27:17 -514.591162 2.0449 BFGS: 108 18:27:17 -514.593967 2.1065 BFGS: 109 18:27:17 -514.596338 2.1424 BFGS: 110 18:27:17 -514.605694 2.2381 BFGS: 111 18:27:17 -514.624509 2.3546 BFGS: 112 18:27:17 -514.673930 2.5302 BFGS: 113 18:27:17 -514.773980 2.7026 BFGS: 114 18:27:17 -514.919127 2.7963 BFGS: 115 18:27:17 -515.110424 2.8128 BFGS: 116 18:27:17 -515.340313 2.7602 BFGS: 117 18:27:17 -515.599638 2.6452 BFGS: 118 18:27:17 -515.878597 2.4716 BFGS: 119 18:27:17 -516.145398 2.2588 BFGS: 120 18:27:17 -516.395597 2.0107 BFGS: 121 18:27:17 -516.624016 1.7281 BFGS: 122 18:27:17 -516.822985 1.4160 BFGS: 123 18:27:17 -516.987533 1.0648 BFGS: 124 18:27:17 -517.108027 0.6713 BFGS: 125 18:27:17 -517.172819 0.2239 BFGS: 126 18:27:17 -517.179719 0.0550 BFGS: 127 18:27:17 -517.180296 0.0277 BFGS: 128 18:27:17 -517.180657 0.0049 BFGS: 129 18:27:17 -517.180662 0.0021 BFGS: 130 18:27:17 -517.180663 0.0006 BFGS: 131 18:27:17 -517.180663 0.0002 BFGS: 132 18:27:17 -517.180663 0.0000 BFGS: 133 18:27:17 -517.180663 0.0000 BFGS: 134 18:27:17 -517.180663 0.0000 BFGS: 135 18:27:17 -517.180663 0.0000 BFGS: 136 18:27:17 -517.180663 0.0000 BFGS: 137 18:27:17 -517.180663 0.0000 BFGS: 138 18:27:17 -517.180663 0.0000 BFGS: 139 18:27:17 -517.180663 0.0000 Minimization converged after 139 steps. Maximum force component: 7.093914196028139e-09 eV/Angstrom Maximum stress component: 2.962470429170093e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 3.00489582e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.62088379e-01 7.07467412e-01 5.25810996e-01] [2.92532588e-01 4.54620966e-01 5.25810996e-01] [5.45379034e-01 8.37911621e-01 5.25810996e-01] [8.28755045e-01 4.08007456e-02 8.59144329e-01] [9.59199254e-01 7.87954300e-01 8.59144329e-01] [2.12045700e-01 1.71244955e-01 8.59144329e-01] [4.95421712e-01 3.74134079e-01 1.92477663e-01] [6.25865921e-01 1.21287633e-01 1.92477663e-01] [8.78712367e-01 5.04578288e-01 1.92477663e-01] [8.37911621e-01 2.92532588e-01 4.74189004e-01] [7.07467412e-01 5.45379034e-01 4.74189004e-01] [4.54620966e-01 1.62088379e-01 4.74189004e-01] [5.04578288e-01 6.25865921e-01 8.07522337e-01] [3.74134079e-01 8.78712367e-01 8.07522337e-01] [1.21287633e-01 4.95421712e-01 8.07522337e-01] [1.71244955e-01 9.59199254e-01 1.40855671e-01] [4.08007456e-02 2.12045700e-01 1.40855671e-01] [7.87954300e-01 8.28755045e-01 1.40855671e-01] [9.52534468e-01 7.54773753e-01 3.56472575e-01] [2.45226247e-01 1.97760714e-01 3.56472575e-01] [8.02239286e-01 4.74655325e-02 3.56472575e-01] [6.19201134e-01 8.81070865e-02 6.89805908e-01] [9.11892914e-01 5.31094048e-01 6.89805908e-01] [4.68905952e-01 3.80798866e-01 6.89805908e-01] [2.85867801e-01 4.21440420e-01 2.31392413e-02] [5.78559580e-01 8.64427381e-01 2.31392413e-02] [1.35572619e-01 7.14132199e-01 2.31392413e-02] [4.74655325e-02 2.45226247e-01 6.43527425e-01] [7.54773753e-01 8.02239286e-01 6.43527425e-01] [1.97760714e-01 9.52534468e-01 6.43527425e-01] [7.14132199e-01 5.78559580e-01 9.76860759e-01] [4.21440420e-01 1.35572619e-01 9.76860759e-01] [8.64427381e-01 2.85867801e-01 9.76860759e-01] [3.80798866e-01 9.11892914e-01 3.10194092e-01] [8.81070865e-02 4.68905952e-01 3.10194092e-01] [5.31094048e-01 6.19201134e-01 3.10194092e-01]] cellpar = Cell([[11.633077942983238, 2.673479468805738e-08, 1.0002180661899783e-16], [-5.816538994644625, 10.074541009460514, -1.3496404481251144e-16], [-8.689655571328024e-16, 3.845178068911339e-15, 5.390498215047252]]) forces = [[-2.03930676e-30 3.53218291e-30 3.77986960e-30] [ 1.01965340e-30 -8.83045728e-30 -8.03222290e-30] [-2.03930676e-30 3.53218291e-30 3.77986960e-30] [-4.07861350e-30 -3.53218292e-30 -2.36241850e-31] [-9.17688040e-30 1.76609143e-30 9.44967400e-31] [-6.11792026e-30 -3.53218293e-30 -4.72483700e-31] [-2.57324434e-09 -3.74967613e-09 -3.92726159e-09] [ 4.53393696e-09 -3.53656902e-10 -3.92726159e-09] [-1.96069262e-09 4.10333304e-09 -3.92726159e-09] [-2.57324434e-09 -3.74967613e-09 -3.92726159e-09] [ 4.53393696e-09 -3.53656902e-10 -3.92726159e-09] [-1.96069262e-09 4.10333304e-09 -3.92726159e-09] [-2.57324434e-09 -3.74967613e-09 -3.92726159e-09] [ 4.53393696e-09 -3.53656902e-10 -3.92726159e-09] [-1.96069262e-09 4.10333304e-09 -3.92726159e-09] [ 2.57324434e-09 3.74967613e-09 3.92726159e-09] [-4.53393696e-09 3.53656902e-10 3.92726159e-09] [ 1.96069262e-09 -4.10333304e-09 3.92726159e-09] [ 2.57324434e-09 3.74967613e-09 3.92726159e-09] [-4.53393696e-09 3.53656902e-10 3.92726159e-09] [ 1.96069262e-09 -4.10333304e-09 3.92726159e-09] [ 2.57324434e-09 3.74967613e-09 3.92726159e-09] [-4.53393696e-09 3.53656902e-10 3.92726159e-09] [ 1.96069262e-09 -4.10333304e-09 3.92726159e-09] [-8.25216828e-10 -1.00804904e-09 7.09391420e-09] [ 1.28560449e-09 -2.10634216e-10 7.09391420e-09] [-4.60387665e-10 1.21868326e-09 7.09391420e-09] [-8.25216828e-10 -1.00804904e-09 7.09391420e-09] [ 1.28560449e-09 -2.10634216e-10 7.09391420e-09] [-4.60387665e-10 1.21868326e-09 7.09391420e-09] [-8.25216828e-10 -1.00804904e-09 7.09391420e-09] [ 1.28560449e-09 -2.10634216e-10 7.09391420e-09] [-4.60387665e-10 1.21868326e-09 7.09391420e-09] [ 8.25216828e-10 1.00804904e-09 -7.09391420e-09] [-1.28560449e-09 2.10634216e-10 -7.09391420e-09] [ 4.60387665e-10 -1.21868326e-09 -7.09391420e-09] [ 8.25216828e-10 1.00804904e-09 -7.09391420e-09] [-1.28560449e-09 2.10634216e-10 -7.09391420e-09] [ 4.60387665e-10 -1.21868326e-09 -7.09391420e-09] [ 8.25216828e-10 1.00804904e-09 -7.09391420e-09] [-1.28560449e-09 2.10634216e-10 -7.09391420e-09] [ 4.60387665e-10 -1.21868326e-09 -7.09391420e-09]] stress = [ 2.96247043e-11 2.96247043e-11 -2.11736853e-11 -2.54792629e-26 3.51358013e-27 -2.18839245e-26] energy per atom = -12.313825317613045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0