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 15:39:14 -410.718876 25.268997 BFGS: 1 15:39:14 -422.478432 22.947371 BFGS: 2 15:39:14 -428.114938 21.993895 BFGS: 3 15:39:14 -432.300856 20.868228 BFGS: 4 15:39:14 -435.892204 20.033243 BFGS: 5 15:39:15 -439.126779 19.209750 BFGS: 6 15:39:15 -442.100268 18.437302 BFGS: 7 15:39:15 -444.861640 17.715130 BFGS: 8 15:39:15 -447.465499 17.012489 BFGS: 9 15:39:15 -449.930351 16.336799 BFGS: 10 15:39:15 -452.269768 15.684743 BFGS: 11 15:39:16 -454.493201 15.116453 BFGS: 12 15:39:16 -456.608538 14.568867 BFGS: 13 15:39:16 -458.621432 14.037642 BFGS: 14 15:39:16 -460.537833 13.530378 BFGS: 15 15:39:16 -462.359282 13.031969 BFGS: 16 15:39:16 -464.093329 12.549948 BFGS: 17 15:39:16 -465.744918 12.082673 BFGS: 18 15:39:16 -467.317288 11.634609 BFGS: 19 15:39:16 -468.812876 11.198915 BFGS: 20 15:39:17 -470.235952 10.780951 BFGS: 21 15:39:17 -471.590219 10.376938 BFGS: 22 15:39:17 -472.879582 9.988745 BFGS: 23 15:39:17 -474.108382 9.616425 BFGS: 24 15:39:17 -475.281792 9.259997 BFGS: 25 15:39:17 -476.404258 8.919414 BFGS: 26 15:39:17 -477.481654 8.594303 BFGS: 27 15:39:18 -478.520157 8.284448 BFGS: 28 15:39:18 -479.527273 7.994471 BFGS: 29 15:39:18 -480.509861 7.713050 BFGS: 30 15:39:18 -481.476578 7.443695 BFGS: 31 15:39:18 -482.435770 7.184752 BFGS: 32 15:39:19 -483.395544 6.937507 BFGS: 33 15:39:19 -484.359967 6.690900 BFGS: 34 15:39:19 -485.329759 6.442469 BFGS: 35 15:39:19 -486.290425 6.186646 BFGS: 36 15:39:19 -487.204228 5.909985 BFGS: 37 15:39:19 -488.043939 5.608541 BFGS: 38 15:39:19 -488.804818 5.294197 BFGS: 39 15:39:19 -489.504183 4.970979 BFGS: 40 15:39:20 -490.164609 4.644612 BFGS: 41 15:39:20 -490.801233 4.322630 BFGS: 42 15:39:20 -491.420307 4.005229 BFGS: 43 15:39:20 -492.025121 3.693153 BFGS: 44 15:39:20 -492.616544 3.389324 BFGS: 45 15:39:20 -493.196352 3.090288 BFGS: 46 15:39:20 -493.765458 2.791709 BFGS: 47 15:39:20 -494.326414 2.496878 BFGS: 48 15:39:21 -494.880836 2.261587 BFGS: 49 15:39:21 -495.429904 2.289861 BFGS: 50 15:39:21 -495.974083 2.322316 BFGS: 51 15:39:22 -496.516046 2.355580 BFGS: 52 15:39:22 -497.057807 2.391574 BFGS: 53 15:39:22 -497.600624 2.430249 BFGS: 54 15:39:22 -498.146806 2.469903 BFGS: 55 15:39:22 -498.701013 2.511482 BFGS: 56 15:39:23 -499.264964 2.556596 BFGS: 57 15:39:23 -499.841154 2.813750 BFGS: 58 15:39:23 -500.438011 3.134266 BFGS: 59 15:39:23 -501.059751 3.461206 BFGS: 60 15:39:23 -501.714242 3.792639 BFGS: 61 15:39:23 -502.409746 4.127390 BFGS: 62 15:39:23 -503.156623 4.462496 BFGS: 63 15:39:24 -503.967669 4.793942 BFGS: 64 15:39:24 -504.858177 5.114761 BFGS: 65 15:39:24 -505.845143 5.410246 BFGS: 66 15:39:25 -506.939793 5.658656 BFGS: 67 15:39:25 -508.083146 5.750851 BFGS: 68 15:39:25 -508.680776 5.544658 BFGS: 69 15:39:25 -509.173640 5.372460 BFGS: 70 15:39:25 -509.578916 5.250064 BFGS: 71 15:39:25 -509.935966 5.141599 BFGS: 72 15:39:25 -510.257961 5.037538 BFGS: 73 15:39:26 -510.552585 4.938343 BFGS: 74 15:39:26 -510.824380 4.842170 BFGS: 75 15:39:26 -511.076820 4.748831 BFGS: 76 15:39:26 -511.312675 4.657785 BFGS: 77 15:39:26 -511.534270 4.568556 BFGS: 78 15:39:26 -511.743558 4.480706 BFGS: 79 15:39:26 -511.942215 4.395190 BFGS: 80 15:39:26 -512.131491 4.308765 BFGS: 81 15:39:26 -512.312412 4.223979 BFGS: 82 15:39:26 -512.485935 4.137597 BFGS: 83 15:39:27 -512.652279 4.050081 BFGS: 84 15:39:27 -512.812086 3.962375 BFGS: 85 15:39:27 -512.965324 3.873465 BFGS: 86 15:39:27 -513.112211 3.780953 BFGS: 87 15:39:27 -513.252621 3.686304 BFGS: 88 15:39:28 -513.386353 3.587332 BFGS: 89 15:39:28 -513.513133 3.485459 BFGS: 90 15:39:28 -513.632561 3.377149 BFGS: 91 15:39:28 -513.744252 3.262875 BFGS: 92 15:39:29 -513.847896 3.143213 BFGS: 93 15:39:29 -513.942908 3.013419 BFGS: 94 15:39:29 -514.028942 2.872957 BFGS: 95 15:39:29 -514.105851 2.721015 BFGS: 96 15:39:29 -514.173886 2.549858 BFGS: 97 15:39:30 -514.233817 2.380514 BFGS: 98 15:39:30 -514.289450 2.747949 BFGS: 99 15:39:30 -514.338275 2.985906 BFGS: 100 15:39:30 -514.403811 3.095856 BFGS: 101 15:39:31 -514.473671 2.930530 BFGS: 102 15:39:31 -514.521156 2.636727 BFGS: 103 15:39:31 -514.554044 2.329676 BFGS: 104 15:39:31 -514.576380 2.028103 BFGS: 105 15:39:31 -514.585932 1.977558 BFGS: 106 15:39:31 -514.589918 2.025285 BFGS: 107 15:39:31 -514.591162 2.044949 BFGS: 108 15:39:32 -514.593967 2.106517 BFGS: 109 15:39:32 -514.596338 2.142392 BFGS: 110 15:39:32 -514.605694 2.238059 BFGS: 111 15:39:32 -514.624509 2.354561 BFGS: 112 15:39:32 -514.673930 2.530216 BFGS: 113 15:39:32 -514.773980 2.702580 BFGS: 114 15:39:33 -514.919127 2.796250 BFGS: 115 15:39:33 -515.110424 2.812834 BFGS: 116 15:39:33 -515.340313 2.760211 BFGS: 117 15:39:33 -515.599638 2.645153 BFGS: 118 15:39:33 -515.878597 2.471607 BFGS: 119 15:39:34 -516.145398 2.258842 BFGS: 120 15:39:34 -516.395597 2.010717 BFGS: 121 15:39:34 -516.624016 1.728066 BFGS: 122 15:39:34 -516.822985 1.415986 BFGS: 123 15:39:34 -516.987533 1.064760 BFGS: 124 15:39:34 -517.108027 0.671266 BFGS: 125 15:39:34 -517.172819 0.223899 BFGS: 126 15:39:34 -517.179719 0.055006 BFGS: 127 15:39:34 -517.180296 0.027674 BFGS: 128 15:39:35 -517.180657 0.004947 BFGS: 129 15:39:35 -517.180662 0.002117 BFGS: 130 15:39:35 -517.180663 0.000570 BFGS: 131 15:39:35 -517.180663 0.000151 BFGS: 132 15:39:35 -517.180663 0.000015 BFGS: 133 15:39:35 -517.180663 0.000007 BFGS: 134 15:39:35 -517.180663 0.000001 BFGS: 135 15:39:36 -517.180663 0.000000 BFGS: 136 15:39:36 -517.180663 0.000000 BFGS: 137 15:39:36 -517.180663 0.000000 BFGS: 138 15:39:36 -517.180663 0.000000 BFGS: 139 15:39:36 -517.180663 0.000000 Minimization converged after 139 steps. Maximum force component: 7.093915253142574e-09 eV/Angstrom Maximum stress component: 2.9617964378928244e-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 2.56509794e-32 0.00000000e+00] [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([[11.633077942983228, 1.6950755000465754e-07, 1.0002170408631429e-16], [-5.8165391182894615, 10.074540938074136, -1.349640144391351e-16], [-8.689655570775124e-16, 3.8451780685653825e-15, 5.390498215047252]]) forces = [[ 6.11792011e-30 1.05965488e-29 -1.88993480e-30] [ 8.15722681e-30 1.41287318e-29 -4.90037735e-47] [-8.15722723e-30 1.41287315e-29 -1.88993480e-30] [-1.52948005e-30 -8.83045750e-31 -5.66980440e-30] [ 1.28670095e-38 -8.83045728e-31 -1.88993480e-30] [ 9.13990608e-46 -4.04441420e-45 -5.66980440e-30] [-2.57327572e-09 -3.74968351e-09 -3.92726021e-09] [ 4.53395904e-09 -3.53680392e-10 -3.92726021e-09] [-1.96068331e-09 4.10336390e-09 -3.92726021e-09] [-2.57327572e-09 -3.74968351e-09 -3.92726021e-09] [ 4.53395904e-09 -3.53680392e-10 -3.92726021e-09] [-1.96068331e-09 4.10336390e-09 -3.92726021e-09] [-2.57327572e-09 -3.74968351e-09 -3.92726021e-09] [ 4.53395904e-09 -3.53680392e-10 -3.92726021e-09] [-1.96068331e-09 4.10336390e-09 -3.92726021e-09] [ 2.57327572e-09 3.74968351e-09 3.92726021e-09] [-4.53395904e-09 3.53680392e-10 3.92726021e-09] [ 1.96068331e-09 -4.10336390e-09 3.92726021e-09] [ 2.57327572e-09 3.74968351e-09 3.92726021e-09] [-4.53395904e-09 3.53680392e-10 3.92726021e-09] [ 1.96068331e-09 -4.10336390e-09 3.92726021e-09] [ 2.57327572e-09 3.74968351e-09 3.92726021e-09] [-4.53395904e-09 3.53680392e-10 3.92726021e-09] [ 1.96068331e-09 -4.10336390e-09 3.92726021e-09] [-8.25222182e-10 -1.00805686e-09 7.09391525e-09] [ 1.28561394e-09 -2.10634943e-10 7.09391525e-09] [-4.60391759e-10 1.21869180e-09 7.09391525e-09] [-8.25222182e-10 -1.00805686e-09 7.09391525e-09] [ 1.28561394e-09 -2.10634943e-10 7.09391525e-09] [-4.60391759e-10 1.21869180e-09 7.09391525e-09] [-8.25222182e-10 -1.00805686e-09 7.09391525e-09] [ 1.28561394e-09 -2.10634943e-10 7.09391525e-09] [-4.60391759e-10 1.21869180e-09 7.09391525e-09] [ 8.25222182e-10 1.00805686e-09 -7.09391525e-09] [-1.28561394e-09 2.10634943e-10 -7.09391525e-09] [ 4.60391759e-10 -1.21869180e-09 -7.09391525e-09] [ 8.25222182e-10 1.00805686e-09 -7.09391525e-09] [-1.28561394e-09 2.10634943e-10 -7.09391525e-09] [ 4.60391759e-10 -1.21869180e-09 -7.09391525e-09] [ 8.25222182e-10 1.00805686e-09 -7.09391525e-09] [-1.28561394e-09 2.10634943e-10 -7.09391525e-09] [ 4.60391759e-10 -1.21869180e-09 -7.09391525e-09]] stress = [ 2.96179644e-11 2.96179644e-11 -2.11762974e-11 -2.54748879e-26 3.51233789e-27 1.26387286e-27] 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