element(s): ['Cu', 'N'] AFLOW prototype label: AB3_tI16_140_a_ch Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5', '0.91241333', '0.052523592'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N'] representative atom coordinates = [[0. 0. 0.25 ] [0. 0. 0. ] [0.05252359 0.55252359 0. ]] spacegroup = 140 cell = [[7.5, 0, 0], [0, 7.5, 0], [0, 0, 6.8431]] ========================================= Step Time Energy fmax BFGS: 0 09:14:54 -25.917874 35.5034 BFGS: 1 09:14:54 -27.788774 33.7959 BFGS: 2 09:14:54 -29.426462 32.1542 BFGS: 3 09:14:54 -31.022164 30.5753 BFGS: 4 09:14:54 -32.540719 29.0584 BFGS: 5 09:14:54 -33.991057 27.6021 BFGS: 6 09:14:54 -35.375462 26.2046 BFGS: 7 09:14:54 -36.696815 24.8640 BFGS: 8 09:14:54 -37.957805 23.5784 BFGS: 9 09:14:54 -39.161018 22.3454 BFGS: 10 09:14:54 -40.308920 21.1629 BFGS: 11 09:14:54 -41.403858 20.0286 BFGS: 12 09:14:54 -42.448056 18.9400 BFGS: 13 09:14:55 -43.443615 17.8947 BFGS: 14 09:14:55 -44.392516 16.8903 BFGS: 15 09:14:55 -45.296627 15.9249 BFGS: 16 09:14:55 -46.157737 14.9970 BFGS: 17 09:14:55 -46.977563 14.1054 BFGS: 18 09:14:55 -47.757755 13.2489 BFGS: 19 09:14:55 -48.499903 12.4261 BFGS: 20 09:14:55 -49.205534 11.6360 BFGS: 21 09:14:55 -49.876114 10.8774 BFGS: 22 09:14:55 -50.513056 10.1492 BFGS: 23 09:14:55 -51.117719 9.4504 BFGS: 24 09:14:55 -51.691408 8.7799 BFGS: 25 09:14:55 -52.235380 8.1366 BFGS: 26 09:14:55 -52.750845 7.5198 BFGS: 27 09:14:55 -53.238967 6.9284 BFGS: 28 09:14:55 -53.700867 6.3615 BFGS: 29 09:14:55 -54.137624 5.8182 BFGS: 30 09:14:55 -54.550280 5.2978 BFGS: 31 09:14:55 -54.939839 4.7994 BFGS: 32 09:14:55 -55.307267 4.3222 BFGS: 33 09:14:55 -55.653501 3.8655 BFGS: 34 09:14:55 -55.979444 3.4284 BFGS: 35 09:14:55 -56.283949 3.0132 BFGS: 36 09:14:55 -56.561255 2.6286 BFGS: 37 09:14:55 -56.814222 2.2720 BFGS: 38 09:14:55 -57.045374 1.9408 BFGS: 39 09:14:55 -57.256952 1.6330 BFGS: 40 09:14:55 -57.450950 1.3466 BFGS: 41 09:14:55 -57.629143 1.2719 BFGS: 42 09:14:55 -57.793121 1.2498 BFGS: 43 09:14:55 -57.944308 1.2281 BFGS: 44 09:14:55 -58.083985 1.2067 BFGS: 45 09:14:55 -58.213303 1.1857 BFGS: 46 09:14:55 -58.333303 1.1651 BFGS: 47 09:14:55 -58.444924 1.1449 BFGS: 48 09:14:55 -58.549017 1.1251 BFGS: 49 09:14:55 -58.646354 1.1056 BFGS: 50 09:14:55 -58.737634 1.0865 BFGS: 51 09:14:55 -58.823493 1.0677 BFGS: 52 09:14:55 -58.904509 1.0493 BFGS: 53 09:14:55 -58.981206 1.0317 BFGS: 54 09:14:55 -59.054064 1.1433 BFGS: 55 09:14:55 -59.123515 1.2479 BFGS: 56 09:14:55 -59.189955 1.3460 BFGS: 57 09:14:55 -59.253742 1.4379 BFGS: 58 09:14:55 -59.315200 1.5241 BFGS: 59 09:14:55 -59.374623 1.6049 BFGS: 60 09:14:55 -59.432278 1.6806 BFGS: 61 09:14:55 -59.488405 1.7515 BFGS: 62 09:14:55 -59.543219 1.8180 BFGS: 63 09:14:55 -59.596915 1.8803 BFGS: 64 09:14:55 -59.649668 1.9387 BFGS: 65 09:14:55 -59.701633 1.9933 BFGS: 66 09:14:55 -59.752950 2.0444 BFGS: 67 09:14:55 -59.803742 2.0922 BFGS: 68 09:14:55 -59.854120 2.1369 BFGS: 69 09:14:55 -59.904181 2.1787 BFGS: 70 09:14:55 -59.954011 2.2177 BFGS: 71 09:14:55 -60.003685 2.2540 BFGS: 72 09:14:55 -60.053269 2.2879 BFGS: 73 09:14:55 -60.102820 2.3193 BFGS: 74 09:14:55 -60.152390 2.3486 BFGS: 75 09:14:55 -60.202021 2.3757 BFGS: 76 09:14:55 -60.251749 2.4008 BFGS: 77 09:14:55 -60.301607 2.4239 BFGS: 78 09:14:55 -60.351621 2.4452 BFGS: 79 09:14:55 -60.401811 2.4648 BFGS: 80 09:14:55 -60.452197 2.4827 BFGS: 81 09:14:55 -60.502793 2.4989 BFGS: 82 09:14:55 -60.553608 2.5136 BFGS: 83 09:14:55 -60.604652 2.5268 BFGS: 84 09:14:55 -60.655928 2.5386 BFGS: 85 09:14:55 -60.707440 2.5490 BFGS: 86 09:14:55 -60.759188 2.5581 BFGS: 87 09:14:55 -60.811171 2.5658 BFGS: 88 09:14:55 -60.863384 2.5724 BFGS: 89 09:14:55 -60.915823 2.5777 BFGS: 90 09:14:55 -60.968481 2.5818 BFGS: 91 09:14:55 -61.021349 2.5848 BFGS: 92 09:14:55 -61.074418 2.5867 BFGS: 93 09:14:55 -61.127677 2.5876 BFGS: 94 09:14:55 -61.181114 2.5873 BFGS: 95 09:14:55 -61.234715 2.5861 BFGS: 96 09:14:55 -61.288467 2.5838 BFGS: 97 09:14:55 -61.342354 2.5805 BFGS: 98 09:14:55 -61.396360 2.5763 BFGS: 99 09:14:55 -61.450469 2.5711 BFGS: 100 09:14:55 -61.504662 2.5650 BFGS: 101 09:14:55 -61.558920 2.5580 BFGS: 102 09:14:56 -61.613226 2.5501 BFGS: 103 09:14:56 -61.667557 2.5413 BFGS: 104 09:14:56 -61.721895 2.5316 BFGS: 105 09:14:56 -61.776218 2.5211 BFGS: 106 09:14:56 -61.830504 2.5097 BFGS: 107 09:14:56 -61.884731 2.4975 BFGS: 108 09:14:56 -61.938876 2.4845 BFGS: 109 09:14:56 -61.992917 2.4707 BFGS: 110 09:14:56 -62.046829 2.4561 BFGS: 111 09:14:56 -62.100808 2.4362 BFGS: 112 09:14:56 -62.158840 2.3762 BFGS: 113 09:14:56 -62.245048 2.2207 BFGS: 114 09:14:56 -62.384468 1.9306 BFGS: 115 09:14:56 -62.600503 2.3565 BFGS: 116 09:14:56 -62.920324 3.6382 BFGS: 117 09:14:56 -63.359463 4.8780 BFGS: 118 09:14:56 -63.877309 5.2142 BFGS: 119 09:14:56 -64.333621 3.5111 BFGS: 120 09:14:56 -64.505009 2.8297 BFGS: 121 09:14:56 -64.355415 7.5374 BFGS: 122 09:14:56 -64.631014 2.1655 BFGS: 123 09:14:56 -64.717562 2.0393 BFGS: 124 09:14:56 -64.811763 1.8633 BFGS: 125 09:14:56 -64.899490 1.6954 BFGS: 126 09:14:56 -64.980815 1.7593 BFGS: 127 09:14:56 -65.054095 1.6699 BFGS: 128 09:14:56 -65.117784 1.4875 BFGS: 129 09:14:56 -65.170633 1.2431 BFGS: 130 09:14:56 -65.211606 0.9511 BFGS: 131 09:14:56 -65.239765 0.6150 BFGS: 132 09:14:56 -65.254178 0.2266 BFGS: 133 09:14:56 -65.256015 0.0733 BFGS: 134 09:14:56 -65.256181 0.0710 BFGS: 135 09:14:56 -65.259015 0.6179 BFGS: 136 09:14:56 -65.261671 0.9218 BFGS: 137 09:14:56 -65.266454 1.2074 BFGS: 138 09:14:56 -65.271597 1.3864 BFGS: 139 09:14:56 -65.277039 1.5050 BFGS: 140 09:14:56 -65.282695 1.5846 BFGS: 141 09:14:56 -65.288498 1.6368 BFGS: 142 09:14:56 -65.294392 1.6683 BFGS: 143 09:14:56 -65.300337 1.6838 BFGS: 144 09:14:56 -65.306294 1.6865 BFGS: 145 09:14:56 -65.312235 1.6791 BFGS: 146 09:14:56 -65.318131 1.6636 BFGS: 147 09:14:56 -65.323963 1.6415 BFGS: 148 09:14:56 -65.329712 1.6142 BFGS: 149 09:14:56 -65.335365 1.5828 BFGS: 150 09:14:56 -65.340912 1.5482 BFGS: 151 09:14:56 -65.346344 1.5109 BFGS: 152 09:14:56 -65.351658 1.4716 BFGS: 153 09:14:56 -65.356848 1.4307 BFGS: 154 09:14:56 -65.361914 1.3885 BFGS: 155 09:14:56 -65.366855 1.3453 BFGS: 156 09:14:56 -65.371670 1.3013 BFGS: 157 09:14:56 -65.376360 1.2567 BFGS: 158 09:14:56 -65.380947 1.2125 BFGS: 159 09:14:56 -65.385873 1.1830 BFGS: 160 09:14:56 -65.393252 1.1201 BFGS: 161 09:14:56 -65.405821 1.0077 BFGS: 162 09:14:56 -65.426344 0.8636 BFGS: 163 09:14:56 -65.456589 0.6904 BFGS: 164 09:14:56 -65.494619 0.4597 BFGS: 165 09:14:56 -65.530190 0.2676 BFGS: 166 09:14:56 -65.540816 0.3644 BFGS: 167 09:14:56 -65.540984 0.2842 BFGS: 168 09:14:56 -65.541253 0.0268 BFGS: 169 09:14:56 -65.541264 0.0026 BFGS: 170 09:14:56 -65.541265 0.0006 BFGS: 171 09:14:56 -65.541265 0.0000 BFGS: 172 09:14:56 -65.541265 0.0000 BFGS: 173 09:14:56 -65.541265 0.0000 Minimization converged after 173 steps. Maximum force component: 2.150357051710489e-10 eV/Angstrom Maximum stress component: 2.3238980724112526e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.54315567e-33 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.61671847e-02 5.36167185e-01 0.00000000e+00] [9.63832815e-01 4.63832815e-01 0.00000000e+00] [4.63832815e-01 3.61671847e-02 1.88697213e-33] [5.36167185e-01 9.63832815e-01 0.00000000e+00] [9.63832815e-01 5.36167185e-01 5.00000000e-01] [3.61671847e-02 4.63832815e-01 5.00000000e-01] [5.36167185e-01 3.61671847e-02 5.00000000e-01] [4.63832815e-01 9.63832815e-01 5.00000000e-01]] cellpar = Cell([[10.752996323818197, -1.2864571732981267e-35, 2.399684316954708e-32], [-3.9535859674960716e-35, 10.752996323818195, 3.675898206730318e-17], [1.0182639743013464e-31, 4.7411880760627595e-17, 7.756907121226416]]) forces = [[ 2.64869951e-46 5.88865719e-47 7.64890097e-30] [ 2.35439957e-46 1.22682402e-46 9.17868116e-30] [ 1.20490296e-61 7.33972155e-47 9.17868116e-30] [-1.17719978e-46 9.78913691e-47 7.64890097e-30] [ 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] [-2.15035705e-10 -2.15035705e-10 -7.35084890e-28] [ 2.15035705e-10 2.15035705e-10 7.35084890e-28] [ 2.15035705e-10 -2.15035705e-10 -7.35055011e-28] [-2.15035705e-10 2.15035705e-10 7.35055011e-28] [ 2.15035705e-10 -2.15035705e-10 -7.35074432e-28] [-2.15035705e-10 2.15035705e-10 7.35075179e-28] [-2.15035705e-10 -2.15035705e-10 -7.35060987e-28] [ 2.15035705e-10 2.15035705e-10 7.35060987e-28]] stress = [7.45928435e-13 7.45928435e-13 2.32389807e-11 3.05429712e-27 1.48955613e-43 1.92525429e-59] energy per atom = -4.09632903557036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0