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_001 ==== 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 11:44:21 -25.917874 35.503416 BFGS: 1 11:44:21 -27.788774 33.795939 BFGS: 2 11:44:21 -29.426462 32.154244 BFGS: 3 11:44:21 -31.022164 30.575313 BFGS: 4 11:44:21 -32.540719 29.058447 BFGS: 5 11:44:21 -33.991057 27.602104 BFGS: 6 11:44:21 -35.375462 26.204594 BFGS: 7 11:44:21 -36.696815 24.864025 BFGS: 8 11:44:21 -37.957805 23.578354 BFGS: 9 11:44:21 -39.161018 22.345410 BFGS: 10 11:44:21 -40.308920 21.162929 BFGS: 11 11:44:21 -41.403858 20.028574 BFGS: 12 11:44:21 -42.448056 18.939958 BFGS: 13 11:44:21 -43.443615 17.894669 BFGS: 14 11:44:21 -44.392516 16.890311 BFGS: 15 11:44:21 -45.296627 15.924879 BFGS: 16 11:44:21 -46.157737 14.997019 BFGS: 17 11:44:21 -46.977563 14.105439 BFGS: 18 11:44:21 -47.757755 13.248883 BFGS: 19 11:44:21 -48.499903 12.426139 BFGS: 20 11:44:21 -49.205534 11.636034 BFGS: 21 11:44:21 -49.876114 10.877432 BFGS: 22 11:44:21 -50.513056 10.149237 BFGS: 23 11:44:21 -51.117719 9.450386 BFGS: 24 11:44:21 -51.691408 8.779850 BFGS: 25 11:44:21 -52.235380 8.136637 BFGS: 26 11:44:21 -52.750845 7.519784 BFGS: 27 11:44:22 -53.238967 6.928361 BFGS: 28 11:44:22 -53.700867 6.361468 BFGS: 29 11:44:22 -54.137624 5.818234 BFGS: 30 11:44:22 -54.550280 5.297819 BFGS: 31 11:44:22 -54.939839 4.799406 BFGS: 32 11:44:22 -55.307267 4.322210 BFGS: 33 11:44:22 -55.653501 3.865467 BFGS: 34 11:44:22 -55.979444 3.428440 BFGS: 35 11:44:22 -56.283949 3.013220 BFGS: 36 11:44:22 -56.561255 2.628636 BFGS: 37 11:44:22 -56.814222 2.271975 BFGS: 38 11:44:22 -57.045374 1.940820 BFGS: 39 11:44:22 -57.256952 1.633016 BFGS: 40 11:44:22 -57.450950 1.346626 BFGS: 41 11:44:22 -57.629143 1.271910 BFGS: 42 11:44:22 -57.793121 1.249796 BFGS: 43 11:44:22 -57.944308 1.228066 BFGS: 44 11:44:22 -58.083985 1.206716 BFGS: 45 11:44:22 -58.213303 1.185744 BFGS: 46 11:44:22 -58.333303 1.165149 BFGS: 47 11:44:22 -58.444924 1.144926 BFGS: 48 11:44:22 -58.549017 1.125072 BFGS: 49 11:44:22 -58.646354 1.105583 BFGS: 50 11:44:22 -58.737634 1.086454 BFGS: 51 11:44:22 -58.823493 1.067681 BFGS: 52 11:44:22 -58.904509 1.049260 BFGS: 53 11:44:22 -58.981206 1.031725 BFGS: 54 11:44:22 -59.054064 1.143328 BFGS: 55 11:44:22 -59.123515 1.247940 BFGS: 56 11:44:22 -59.189955 1.345992 BFGS: 57 11:44:22 -59.253742 1.437918 BFGS: 58 11:44:22 -59.315200 1.524081 BFGS: 59 11:44:22 -59.374623 1.604861 BFGS: 60 11:44:22 -59.432278 1.680572 BFGS: 61 11:44:22 -59.488405 1.751530 BFGS: 62 11:44:22 -59.543219 1.818028 BFGS: 63 11:44:22 -59.596915 1.880317 BFGS: 64 11:44:22 -59.649668 1.938660 BFGS: 65 11:44:22 -59.701633 1.993288 BFGS: 66 11:44:22 -59.752950 2.044407 BFGS: 67 11:44:22 -59.803742 2.092221 BFGS: 68 11:44:22 -59.854120 2.136926 BFGS: 69 11:44:22 -59.904181 2.178686 BFGS: 70 11:44:22 -59.954011 2.217660 BFGS: 71 11:44:22 -60.003685 2.254001 BFGS: 72 11:44:22 -60.053269 2.287855 BFGS: 73 11:44:22 -60.102820 2.319346 BFGS: 74 11:44:22 -60.152390 2.348592 BFGS: 75 11:44:22 -60.202021 2.375704 BFGS: 76 11:44:23 -60.251749 2.400785 BFGS: 77 11:44:23 -60.301607 2.423937 BFGS: 78 11:44:23 -60.351621 2.445246 BFGS: 79 11:44:23 -60.401811 2.464795 BFGS: 80 11:44:23 -60.452197 2.482658 BFGS: 81 11:44:23 -60.502793 2.498906 BFGS: 82 11:44:23 -60.553608 2.513605 BFGS: 83 11:44:23 -60.604652 2.526814 BFGS: 84 11:44:23 -60.655928 2.538591 BFGS: 85 11:44:23 -60.707440 2.548987 BFGS: 86 11:44:23 -60.759188 2.558051 BFGS: 87 11:44:23 -60.811171 2.565828 BFGS: 88 11:44:23 -60.863384 2.572359 BFGS: 89 11:44:23 -60.915823 2.577682 BFGS: 90 11:44:23 -60.968481 2.581833 BFGS: 91 11:44:23 -61.021349 2.584844 BFGS: 92 11:44:23 -61.074418 2.586745 BFGS: 93 11:44:23 -61.127677 2.587565 BFGS: 94 11:44:23 -61.181114 2.587330 BFGS: 95 11:44:23 -61.234715 2.586065 BFGS: 96 11:44:23 -61.288467 2.583792 BFGS: 97 11:44:23 -61.342354 2.580532 BFGS: 98 11:44:23 -61.396360 2.576306 BFGS: 99 11:44:23 -61.450469 2.571131 BFGS: 100 11:44:23 -61.504662 2.565024 BFGS: 101 11:44:23 -61.558920 2.558004 BFGS: 102 11:44:23 -61.613226 2.550084 BFGS: 103 11:44:23 -61.667557 2.541281 BFGS: 104 11:44:23 -61.721895 2.531608 BFGS: 105 11:44:23 -61.776218 2.521080 BFGS: 106 11:44:23 -61.830504 2.509710 BFGS: 107 11:44:23 -61.884731 2.497513 BFGS: 108 11:44:23 -61.938876 2.484501 BFGS: 109 11:44:23 -61.992917 2.470688 BFGS: 110 11:44:23 -62.046829 2.456085 BFGS: 111 11:44:23 -62.100808 2.436196 BFGS: 112 11:44:23 -62.158840 2.376162 BFGS: 113 11:44:23 -62.245048 2.220739 BFGS: 114 11:44:23 -62.384468 1.930557 BFGS: 115 11:44:23 -62.600503 2.356497 BFGS: 116 11:44:23 -62.920324 3.638166 BFGS: 117 11:44:23 -63.359463 4.878015 BFGS: 118 11:44:23 -63.877309 5.214213 BFGS: 119 11:44:23 -64.333621 3.511089 BFGS: 120 11:44:23 -64.505009 2.829705 BFGS: 121 11:44:23 -64.355415 7.537413 BFGS: 122 11:44:23 -64.631014 2.165497 BFGS: 123 11:44:23 -64.717562 2.039345 BFGS: 124 11:44:23 -64.811763 1.863328 BFGS: 125 11:44:24 -64.899490 1.695368 BFGS: 126 11:44:24 -64.980815 1.759291 BFGS: 127 11:44:24 -65.054095 1.669916 BFGS: 128 11:44:24 -65.117784 1.487537 BFGS: 129 11:44:24 -65.170633 1.243141 BFGS: 130 11:44:24 -65.211606 0.951097 BFGS: 131 11:44:24 -65.239765 0.615011 BFGS: 132 11:44:24 -65.254178 0.226567 BFGS: 133 11:44:24 -65.256015 0.073342 BFGS: 134 11:44:24 -65.256181 0.071049 BFGS: 135 11:44:24 -65.259015 0.617870 BFGS: 136 11:44:24 -65.261671 0.921804 BFGS: 137 11:44:24 -65.266454 1.207437 BFGS: 138 11:44:24 -65.271597 1.386378 BFGS: 139 11:44:24 -65.277039 1.504969 BFGS: 140 11:44:24 -65.282695 1.584627 BFGS: 141 11:44:24 -65.288498 1.636774 BFGS: 142 11:44:24 -65.294392 1.668290 BFGS: 143 11:44:24 -65.300337 1.683769 BFGS: 144 11:44:24 -65.306294 1.686531 BFGS: 145 11:44:24 -65.312235 1.679124 BFGS: 146 11:44:24 -65.318131 1.663570 BFGS: 147 11:44:24 -65.323963 1.641500 BFGS: 148 11:44:24 -65.329712 1.614235 BFGS: 149 11:44:24 -65.335365 1.582843 BFGS: 150 11:44:24 -65.340912 1.548179 BFGS: 151 11:44:24 -65.346344 1.510928 BFGS: 152 11:44:24 -65.351658 1.471632 BFGS: 153 11:44:24 -65.356848 1.430720 BFGS: 154 11:44:24 -65.361914 1.388530 BFGS: 155 11:44:24 -65.366855 1.345328 BFGS: 156 11:44:24 -65.371670 1.301323 BFGS: 157 11:44:24 -65.376360 1.256679 BFGS: 158 11:44:24 -65.380947 1.212511 BFGS: 159 11:44:24 -65.385873 1.183044 BFGS: 160 11:44:24 -65.393252 1.120143 BFGS: 161 11:44:24 -65.405821 1.007720 BFGS: 162 11:44:24 -65.426344 0.863582 BFGS: 163 11:44:24 -65.456589 0.690433 BFGS: 164 11:44:24 -65.494619 0.459737 BFGS: 165 11:44:24 -65.530190 0.267595 BFGS: 166 11:44:24 -65.540816 0.364399 BFGS: 167 11:44:24 -65.540984 0.284218 BFGS: 168 11:44:24 -65.541253 0.026781 BFGS: 169 11:44:24 -65.541264 0.002644 BFGS: 170 11:44:24 -65.541265 0.000575 BFGS: 171 11:44:24 -65.541265 0.000039 BFGS: 172 11:44:24 -65.541265 0.000000 BFGS: 173 11:44:24 -65.541265 0.000000 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