element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 14:55:30 -416.994666 1.389972 BFGS: 1 14:55:30 -417.526817 1.366090 BFGS: 2 14:55:30 -418.417554 1.318411 BFGS: 3 14:55:30 -418.953343 1.281153 BFGS: 4 14:55:30 -419.312497 1.250440 BFGS: 5 14:55:30 -419.595951 1.223731 BFGS: 6 14:55:30 -419.849647 1.199548 BFGS: 7 14:55:30 -420.090470 1.177113 BFGS: 8 14:55:30 -420.323000 1.156030 BFGS: 9 14:55:30 -420.547098 1.136097 BFGS: 10 14:55:30 -420.761038 1.117196 BFGS: 11 14:55:30 -420.962940 1.099239 BFGS: 12 14:55:31 -421.151505 1.082143 BFGS: 13 14:55:31 -421.326344 1.065809 BFGS: 14 14:55:31 -421.487990 1.050132 BFGS: 15 14:55:31 -421.637695 1.035000 BFGS: 16 14:55:31 -421.777134 1.020308 BFGS: 17 14:55:31 -421.908112 1.005963 BFGS: 18 14:55:31 -422.032354 0.991884 BFGS: 19 14:55:31 -422.151382 0.978007 BFGS: 20 14:55:31 -422.266465 0.964284 BFGS: 21 14:55:31 -422.378619 0.950676 BFGS: 22 14:55:31 -422.488634 0.937154 BFGS: 23 14:55:31 -422.597113 0.923698 BFGS: 24 14:55:31 -422.704506 0.910292 BFGS: 25 14:55:32 -422.811141 0.896924 BFGS: 26 14:55:32 -422.917257 0.883586 BFGS: 27 14:55:32 -423.023019 0.870271 BFGS: 28 14:55:32 -423.128539 0.856975 BFGS: 29 14:55:32 -423.233889 0.843696 BFGS: 30 14:55:32 -423.339106 0.830429 BFGS: 31 14:55:32 -423.444207 0.817175 BFGS: 32 14:55:32 -423.549188 0.803932 BFGS: 33 14:55:32 -423.654031 0.790699 BFGS: 34 14:55:32 -423.758707 0.777477 BFGS: 35 14:55:32 -423.863179 0.764265 BFGS: 36 14:55:32 -423.967403 0.751063 BFGS: 37 14:55:32 -424.071330 0.737873 BFGS: 38 14:55:33 -424.174908 0.724694 BFGS: 39 14:55:33 -424.278079 0.711528 BFGS: 40 14:55:33 -424.380787 0.698375 BFGS: 41 14:55:33 -424.482971 0.685235 BFGS: 42 14:55:33 -424.584571 0.672111 BFGS: 43 14:55:33 -424.685528 0.659013 BFGS: 44 14:55:33 -424.785764 0.645868 BFGS: 45 14:55:33 -424.885275 0.633313 BFGS: 46 14:55:33 -424.984093 0.623570 BFGS: 47 14:55:33 -425.081909 0.614510 BFGS: 48 14:55:33 -425.178640 0.605414 BFGS: 49 14:55:33 -425.274355 0.596235 BFGS: 50 14:55:33 -425.369097 0.587032 BFGS: 51 14:55:34 -425.462867 0.577754 BFGS: 52 14:55:34 -425.555681 0.568614 BFGS: 53 14:55:34 -425.647549 0.560345 BFGS: 54 14:55:34 -425.738368 0.552380 BFGS: 55 14:55:34 -425.828079 0.544341 BFGS: 56 14:55:34 -425.916706 0.536240 BFGS: 57 14:55:34 -426.004258 0.528090 BFGS: 58 14:55:34 -426.090732 0.519889 BFGS: 59 14:55:34 -426.176121 0.511639 BFGS: 60 14:55:34 -426.260415 0.503341 BFGS: 61 14:55:34 -426.343599 0.494997 BFGS: 62 14:55:34 -426.425661 0.486606 BFGS: 63 14:55:34 -426.506584 0.478172 BFGS: 64 14:55:35 -426.586352 0.469695 BFGS: 65 14:55:35 -426.664951 0.461176 BFGS: 66 14:55:35 -426.742362 0.452617 BFGS: 67 14:55:35 -426.818572 0.444019 BFGS: 68 14:55:35 -426.893563 0.435383 BFGS: 69 14:55:35 -426.967321 0.426710 BFGS: 70 14:55:35 -427.039829 0.418003 BFGS: 71 14:55:35 -427.111074 0.409261 BFGS: 72 14:55:35 -427.181041 0.400486 BFGS: 73 14:55:35 -427.249714 0.391680 BFGS: 74 14:55:35 -427.317080 0.382843 BFGS: 75 14:55:35 -427.383125 0.373977 BFGS: 76 14:55:35 -427.447836 0.365083 BFGS: 77 14:55:36 -427.511198 0.356163 BFGS: 78 14:55:36 -427.573200 0.347218 BFGS: 79 14:55:36 -427.633828 0.338241 BFGS: 80 14:55:36 -427.693070 0.329270 BFGS: 81 14:55:36 -427.750917 0.320275 BFGS: 82 14:55:36 -427.807343 0.311147 BFGS: 83 14:55:36 -427.862348 0.302022 BFGS: 84 14:55:36 -427.915913 0.292833 BFGS: 85 14:55:36 -427.968025 0.283590 BFGS: 86 14:55:36 -428.018668 0.274295 BFGS: 87 14:55:36 -428.067828 0.264947 BFGS: 88 14:55:36 -428.115489 0.255549 BFGS: 89 14:55:36 -428.161636 0.246101 BFGS: 90 14:55:37 -428.206253 0.236605 BFGS: 91 14:55:37 -428.249323 0.227062 BFGS: 92 14:55:37 -428.290831 0.217473 BFGS: 93 14:55:37 -428.330760 0.207839 BFGS: 94 14:55:37 -428.369092 0.198161 BFGS: 95 14:55:37 -428.405811 0.188441 BFGS: 96 14:55:37 -428.440900 0.178679 BFGS: 97 14:55:37 -428.474340 0.168877 BFGS: 98 14:55:37 -428.506115 0.159035 BFGS: 99 14:55:37 -428.536204 0.149155 BFGS: 100 14:55:37 -428.564591 0.139237 BFGS: 101 14:55:37 -428.591255 0.129282 BFGS: 102 14:55:37 -428.616176 0.119291 BFGS: 103 14:55:38 -428.639334 0.109265 BFGS: 104 14:55:38 -428.660708 0.099204 BFGS: 105 14:55:38 -428.680275 0.089646 BFGS: 106 14:55:38 -428.698010 0.082249 BFGS: 107 14:55:38 -428.713890 0.074720 BFGS: 108 14:55:38 -428.727887 0.067043 BFGS: 109 14:55:38 -428.739970 0.059195 BFGS: 110 14:55:38 -428.750107 0.051148 BFGS: 111 14:55:38 -428.758260 0.042854 BFGS: 112 14:55:38 -428.764382 0.034239 BFGS: 113 14:55:38 -428.768416 0.025154 BFGS: 114 14:55:38 -428.770276 0.015189 BFGS: 115 14:55:38 -428.770475 0.012035 BFGS: 116 14:55:39 -428.770692 0.008846 BFGS: 117 14:55:39 -428.771101 0.006009 BFGS: 118 14:55:39 -428.771363 0.003116 BFGS: 119 14:55:39 -428.771445 0.000944 BFGS: 120 14:55:39 -428.771453 0.000721 BFGS: 121 14:55:39 -428.771454 0.000545 BFGS: 122 14:55:39 -428.771455 0.000260 BFGS: 123 14:55:39 -428.771455 0.000074 BFGS: 124 14:55:39 -428.771455 0.000009 BFGS: 125 14:55:39 -428.771455 0.000001 BFGS: 126 14:55:39 -428.771455 0.000000 BFGS: 127 14:55:39 -428.771455 0.000000 Minimization converged after 127 steps. Maximum force component: 8.964466655559012e-10 eV/Angstrom Maximum stress component: 3.1923223133764085e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[6.93334780e-33 1.05284170e-32 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.11173798e-34] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.68197882e-32 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.81672579e-32 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.32343495e-01 0.00000000e+00 2.50000000e-01] [7.67656505e-01 0.00000000e+00 7.50000000e-01] [2.67656505e-01 5.00000000e-01 2.50000000e-01] [2.32343495e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.32343495e-01 4.26704279e-33] [7.50000000e-01 7.67656505e-01 0.00000000e+00] [2.50000000e-01 2.67656505e-01 5.00000000e-01] [7.50000000e-01 2.32343495e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.32343495e-01] [0.00000000e+00 7.50000000e-01 7.67656505e-01] [5.00000000e-01 2.50000000e-01 2.67656505e-01] [5.00000000e-01 7.50000000e-01 2.32343495e-01] [7.50000000e-01 9.82343495e-01 6.59452067e-33] [7.50000000e-01 1.76565051e-02 5.00000000e-01] [2.50000000e-01 5.17656505e-01 7.37034663e-33] [2.50000000e-01 4.82343495e-01 5.00000000e-01] [4.82343495e-01 5.00000000e-01 2.50000000e-01] [5.17656505e-01 2.09473010e-32 2.50000000e-01] [1.76565051e-02 5.00000000e-01 7.50000000e-01] [9.82343495e-01 1.84905187e-32 7.50000000e-01] [4.14711696e-32 2.50000000e-01 5.17656505e-01] [5.00000000e-01 2.50000000e-01 4.82343495e-01] [1.72043149e-32 7.50000000e-01 9.82343495e-01] [5.00000000e-01 7.50000000e-01 1.76565051e-02] [2.67656505e-01 0.00000000e+00 7.50000000e-01] [2.32343495e-01 5.07519483e-33 2.50000000e-01] [7.32343495e-01 5.00000000e-01 7.50000000e-01] [7.67656505e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.67656505e-01 0.00000000e+00] [2.50000000e-01 2.32343495e-01 0.00000000e+00] [7.50000000e-01 7.32343495e-01 5.00000000e-01] [2.50000000e-01 7.67656505e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.67656505e-01] [0.00000000e+00 2.50000000e-01 2.32343495e-01] [5.00000000e-01 7.50000000e-01 7.32343495e-01] [5.00000000e-01 2.50000000e-01 7.67656505e-01] [7.50000000e-01 5.17656505e-01 5.00000000e-01] [7.50000000e-01 4.82343495e-01 0.00000000e+00] [2.50000000e-01 9.82343495e-01 5.00000000e-01] [2.50000000e-01 1.76565051e-02 1.12009873e-32] [1.76565051e-02 0.00000000e+00 2.50000000e-01] [9.82343495e-01 5.00000000e-01 2.50000000e-01] [4.82343495e-01 5.17217308e-34 7.50000000e-01] [5.17656505e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.82343495e-01] [0.00000000e+00 2.50000000e-01 1.76565051e-02] [5.00000000e-01 7.50000000e-01 5.17656505e-01] [0.00000000e+00 7.50000000e-01 4.82343495e-01] [1.25000000e-01 3.63432621e-01 8.86567379e-01] [3.75000000e-01 6.36567379e-01 3.86567379e-01] [8.75000000e-01 8.63432621e-01 6.13432621e-01] [6.25000000e-01 1.36567379e-01 1.13432621e-01] [8.86567379e-01 1.25000000e-01 3.63432621e-01] [3.86567379e-01 3.75000000e-01 6.36567379e-01] [6.13432621e-01 8.75000000e-01 8.63432621e-01] [1.13432621e-01 6.25000000e-01 1.36567379e-01] [3.63432621e-01 8.86567379e-01 1.25000000e-01] [6.36567379e-01 3.86567379e-01 3.75000000e-01] [8.63432621e-01 6.13432621e-01 8.75000000e-01] [1.36567379e-01 1.13432621e-01 6.25000000e-01] [1.13432621e-01 3.75000000e-01 3.63432621e-01] [3.86567379e-01 6.25000000e-01 8.63432621e-01] [6.13432621e-01 1.25000000e-01 6.36567379e-01] [8.86567379e-01 8.75000000e-01 1.36567379e-01] [8.75000000e-01 1.36567379e-01 8.86567379e-01] [1.25000000e-01 6.36567379e-01 6.13432621e-01] [6.25000000e-01 8.63432621e-01 3.86567379e-01] [3.75000000e-01 3.63432621e-01 1.13432621e-01] [6.36567379e-01 6.13432621e-01 1.25000000e-01] [1.36567379e-01 8.86567379e-01 8.75000000e-01] [3.63432621e-01 1.13432621e-01 3.75000000e-01] [8.63432621e-01 3.86567379e-01 6.25000000e-01] [8.75000000e-01 6.36567379e-01 1.13432621e-01] [6.25000000e-01 3.63432621e-01 6.13432621e-01] [1.25000000e-01 1.36567379e-01 3.86567379e-01] [3.75000000e-01 8.63432621e-01 8.86567379e-01] [1.13432621e-01 8.75000000e-01 6.36567379e-01] [6.13432621e-01 6.25000000e-01 3.63432621e-01] [3.86567379e-01 1.25000000e-01 1.36567379e-01] [8.86567379e-01 3.75000000e-01 8.63432621e-01] [6.36567379e-01 1.13432621e-01 8.75000000e-01] [3.63432621e-01 6.13432621e-01 6.25000000e-01] [1.36567379e-01 3.86567379e-01 1.25000000e-01] [8.63432621e-01 8.86567379e-01 3.75000000e-01] [3.75000000e-01 1.36567379e-01 6.13432621e-01] [1.25000000e-01 8.63432621e-01 1.13432621e-01] [6.25000000e-01 6.36567379e-01 8.86567379e-01] [8.75000000e-01 3.63432621e-01 3.86567379e-01] [6.13432621e-01 3.75000000e-01 1.36567379e-01] [1.13432621e-01 1.25000000e-01 8.63432621e-01] [8.86567379e-01 6.25000000e-01 6.36567379e-01] [3.86567379e-01 8.75000000e-01 3.63432621e-01] [1.36567379e-01 6.13432621e-01 3.75000000e-01] [8.63432621e-01 1.13432621e-01 1.25000000e-01] [6.36567379e-01 8.86567379e-01 6.25000000e-01] [3.63432621e-01 3.86567379e-01 8.75000000e-01]] cellpar = Cell([[11.915641125854822, -1.4272356818106083e-32, -5.00657606718858e-31], [1.0497875324872175e-31, 11.915641125854822, -9.576017089682079e-18], [-3.2151451768961454e-31, -9.576017089682153e-18, 11.915641125854822]]) forces = [[ 2.44786027e-31 -3.91657644e-31 -1.59110918e-31] [ 6.85400876e-31 1.65230568e-31 -2.93743233e-31] [-1.22393014e-31 6.11965068e-32 4.89572054e-32] [ 1.95828822e-31 -2.44786027e-31 -4.89572054e-31] [ 2.93743233e-31 -3.91657644e-31 -5.38529260e-31] [-9.79144109e-32 1.46871616e-31 9.79144109e-32] [ 1.95828822e-31 1.71350219e-31 -1.37705778e-49] [ 4.40614849e-31 -3.30461137e-31 -2.93743233e-31] [ 2.44786027e-31 -3.54939739e-31 -2.57025329e-31] [ 7.34358082e-32 -7.34358082e-32 -1.22393014e-31] [ 3.30461137e-31 -4.03896945e-31 1.04034062e-31] [-5.63007863e-31 2.93743233e-31 -1.71350219e-31] [-2.44786027e-31 -1.46871616e-31 5.87486465e-31] [ 2.44786027e-32 -3.91657644e-31 3.14756063e-49] [ 1.71350219e-31 1.71350219e-31 2.20307424e-31] [ 2.93743233e-31 -3.54939739e-31 4.89572054e-32] [ 8.96446666e-10 -1.07374875e-42 -1.95828822e-31] [-8.96446666e-10 4.89572054e-32 3.18221835e-31] [-8.96446666e-10 -1.40751966e-31 9.91383410e-31] [ 8.96446666e-10 -4.89572054e-32 -3.42700438e-31] [-6.11965068e-31 8.96446666e-10 -7.20626102e-28] [ 2.93743233e-31 -8.96446666e-10 7.20479230e-28] [ 2.20307424e-31 -8.96446666e-10 7.20430273e-28] [-6.48682972e-31 8.96446666e-10 -7.20477700e-28] [ 3.67179041e-32 -7.20258923e-28 8.96446666e-10] [-2.14187774e-32 7.20405794e-28 -8.96446666e-10] [-1.46871616e-31 7.20577145e-28 -8.96446666e-10] [-2.41884271e-41 -7.20772973e-28 8.96446666e-10] [-4.89572054e-32 8.96446666e-10 -7.20821931e-28] [-7.34358082e-32 -8.96446666e-10 7.20577145e-28] [ 9.79144109e-32 -8.96446666e-10 7.20314000e-28] [-9.79144109e-32 8.96446666e-10 -7.20993281e-28] [ 8.96446666e-10 2.20307424e-31 -1.22393014e-31] [-8.96446666e-10 -8.81229698e-31 9.79144109e-32] [-8.96446666e-10 -2.44786027e-31 -4.89572054e-32] [ 8.96446666e-10 -4.89572054e-32 -4.89572055e-32] [-6.85400876e-31 7.20479230e-28 -8.96446666e-10] [ 1.95828822e-31 -7.20454752e-28 8.96446666e-10] [-4.89572055e-32 -7.20479230e-28 8.96446666e-10] [-6.36443671e-31 7.20381316e-28 -8.96446666e-10] [-8.96446666e-10 -2.44786027e-32 1.46871616e-31] [ 8.96446666e-10 -4.89572054e-32 3.67179040e-32] [ 8.96446666e-10 2.44786027e-32 -2.32546726e-31] [-8.96446666e-10 9.79144109e-32 1.95828822e-31] [ 1.34632315e-31 -8.96446666e-10 7.20577145e-28] [ 7.89784220e-42 8.96446666e-10 -7.20430273e-28] [-4.89572054e-32 8.96446666e-10 -7.20356837e-28] [ 1.77469870e-31 -8.96446666e-10 7.20500649e-28] [-2.44786027e-32 7.20381316e-28 -8.96446666e-10] [-3.67179041e-32 -7.20344598e-28 8.96446666e-10] [ 4.89572054e-32 -7.20442512e-28 8.96446666e-10] [ 1.22393014e-31 7.20430273e-28 -8.96446666e-10] [ 4.89572054e-32 -8.96446666e-10 7.20772973e-28] [-1.22393014e-31 8.96446666e-10 -7.20381316e-28] [ 7.34358082e-32 8.96446666e-10 -7.20895366e-28] [-4.89572054e-32 -8.96446666e-10 7.20479230e-28] [-8.96446666e-10 -1.46871616e-31 1.71350219e-31] [ 8.96446666e-10 -4.89572054e-32 4.89572054e-32] [ 8.96446666e-10 -1.95828822e-31 -1.46871616e-31] [-8.96446666e-10 1.95828822e-31 4.89572055e-32] [ 3.42700438e-31 -7.20381316e-28 8.96446666e-10] [-1.22393014e-31 7.20650580e-28 -8.96446666e-10] [ 1.95828822e-31 7.20577145e-28 -8.96446666e-10] [-2.41884271e-41 -7.20577145e-28 8.96446666e-10] [-9.79144109e-32 -8.66048089e-10 8.66048089e-10] [-1.46871616e-31 8.66048089e-10 8.66048089e-10] [ 7.34358082e-32 -8.66048089e-10 -8.66048089e-10] [ 3.36580788e-32 8.66048089e-10 -8.66048089e-10] [ 8.66048089e-10 6.96073862e-28 -8.66048089e-10] [ 8.66048089e-10 -6.96147298e-28 8.66048089e-10] [-8.66048089e-10 6.95936170e-28 -8.66048089e-10] [-8.66048089e-10 -6.95975948e-28 8.66048089e-10] [-8.66048089e-10 8.66048089e-10 -6.95913221e-28] [ 8.66048089e-10 8.66048089e-10 -6.96073862e-28] [-8.66048089e-10 -8.66048089e-10 6.96000426e-28] [ 8.66048089e-10 -8.66048089e-10 6.96049384e-28] [-8.66048089e-10 6.95853555e-28 -8.66048089e-10] [ 8.66048089e-10 6.96122819e-28 -8.66048089e-10] [-8.66048089e-10 -6.96006546e-28 8.66048089e-10] [ 8.66048089e-10 -6.96000426e-28 8.66048089e-10] [-2.44786027e-32 8.66048089e-10 8.66048089e-10] [ 6.11965068e-32 8.66048089e-10 -8.66048089e-10] [-4.89572055e-32 -8.66048089e-10 8.66048089e-10] [ 3.05982534e-32 -8.66048089e-10 -8.66048089e-10] [ 8.66048089e-10 -8.66048089e-10 6.96073862e-28] [ 8.66048089e-10 8.66048089e-10 -6.96006546e-28] [-8.66048089e-10 -8.66048089e-10 6.95902512e-28] [-8.66048089e-10 8.66048089e-10 -6.95853555e-28] [ 1.46871616e-31 8.66048089e-10 -8.66048089e-10] [ 1.71350219e-31 -8.66048089e-10 -8.66048089e-10] [ 1.10153712e-31 8.66048089e-10 8.66048089e-10] [ 4.89572054e-32 -8.66048089e-10 8.66048089e-10] [-8.66048089e-10 -6.95694444e-28 8.66048089e-10] [-8.66048089e-10 6.96343127e-28 -8.66048089e-10] [ 8.66048089e-10 -6.95878033e-28 8.66048089e-10] [ 8.66048089e-10 6.95902512e-28 -8.66048089e-10] [ 8.66048089e-10 -8.66048089e-10 6.96171777e-28] [-8.66048089e-10 -8.66048089e-10 6.96171777e-28] [ 8.66048089e-10 8.66048089e-10 -6.95975948e-28] [-8.66048089e-10 8.66048089e-10 -6.95853555e-28] [-4.89572054e-32 8.66048089e-10 -8.66048089e-10] [-9.79144109e-32 -8.66048089e-10 -8.66048089e-10] [ 2.44786027e-32 8.66048089e-10 8.66048089e-10] [-1.83589521e-32 -8.66048089e-10 8.66048089e-10] [-8.66048089e-10 -6.96404323e-28 8.66048089e-10] [-8.66048089e-10 6.95926991e-28 -8.66048089e-10] [ 8.66048089e-10 -6.96031025e-28 8.66048089e-10] [ 8.66048089e-10 6.95969828e-28 -8.66048089e-10] [ 8.66048089e-10 -8.66048089e-10 6.95865794e-28] [-8.66048089e-10 -8.66048089e-10 6.95914751e-28] [ 8.66048089e-10 8.66048089e-10 -6.96073862e-28] [-8.66048089e-10 8.66048089e-10 -6.96294170e-28]] stress = [ 3.19232231e-11 3.19232231e-11 3.19232231e-11 1.00288893e-26 8.78970315e-38 -1.52402971e-53] energy per atom = -3.828316564284417 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0