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: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 ==== 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 10:54:21 -300.647972 5.280957 BFGS: 1 10:54:22 -303.783899 5.185351 BFGS: 2 10:54:22 -305.523111 5.120984 BFGS: 3 10:54:23 -306.871378 5.065279 BFGS: 4 10:54:23 -308.072841 5.012611 BFGS: 5 10:54:24 -309.200494 4.961565 BFGS: 6 10:54:24 -310.278305 4.911920 BFGS: 7 10:54:25 -311.316390 4.863626 BFGS: 8 10:54:25 -312.322764 4.816471 BFGS: 9 10:54:26 -313.303210 4.770256 BFGS: 10 10:54:26 -314.261111 4.724855 BFGS: 11 10:54:27 -315.198458 4.680190 BFGS: 12 10:54:27 -316.116415 4.636211 BFGS: 13 10:54:28 -317.015659 4.592887 BFGS: 14 10:54:28 -317.896594 4.550198 BFGS: 15 10:54:29 -318.759485 4.508132 BFGS: 16 10:54:29 -319.604552 4.466682 BFGS: 17 10:54:30 -320.432032 4.425841 BFGS: 18 10:54:30 -321.242212 4.385606 BFGS: 19 10:54:31 -322.035451 4.345968 BFGS: 20 10:54:32 -322.812185 4.306922 BFGS: 21 10:54:32 -323.572924 4.268457 BFGS: 22 10:54:33 -324.318243 4.230564 BFGS: 23 10:54:33 -325.048768 4.193229 BFGS: 24 10:54:34 -325.765163 4.156438 BFGS: 25 10:54:34 -326.468109 4.120175 BFGS: 26 10:54:35 -327.158303 4.084423 BFGS: 27 10:54:35 -327.836451 4.049163 BFGS: 28 10:54:36 -328.503250 4.014373 BFGS: 29 10:54:36 -329.159373 3.980031 BFGS: 30 10:54:37 -329.805449 3.946118 BFGS: 31 10:54:37 -330.442065 3.912611 BFGS: 32 10:54:38 -331.069762 3.879494 BFGS: 33 10:54:39 -331.689035 3.846747 BFGS: 34 10:54:39 -332.300333 3.814355 BFGS: 35 10:54:40 -332.904069 3.782302 BFGS: 36 10:54:40 -333.500615 3.750574 BFGS: 37 10:54:41 -334.090308 3.719158 BFGS: 38 10:54:41 -334.673458 3.688041 BFGS: 39 10:54:42 -335.250239 3.657212 BFGS: 40 10:54:42 -335.819791 3.626681 BFGS: 41 10:54:43 -336.382172 3.596445 BFGS: 42 10:54:43 -336.937732 3.566494 BFGS: 43 10:54:44 -337.486785 3.536816 BFGS: 44 10:54:44 -338.029614 3.507404 BFGS: 45 10:54:45 -338.566477 3.478248 BFGS: 46 10:54:45 -339.097604 3.449340 BFGS: 47 10:54:46 -339.623207 3.420673 BFGS: 48 10:54:46 -340.143477 3.392238 BFGS: 49 10:54:47 -340.658584 3.364029 BFGS: 50 10:54:47 -341.168688 3.336039 BFGS: 51 10:54:48 -341.673929 3.308262 BFGS: 52 10:54:48 -342.174437 3.280692 BFGS: 53 10:54:49 -342.670331 3.253323 BFGS: 54 10:54:49 -343.161716 3.226148 BFGS: 55 10:54:50 -343.648690 3.199165 BFGS: 56 10:54:50 -344.131342 3.172366 BFGS: 57 10:54:51 -344.609751 3.145748 BFGS: 58 10:54:52 -345.083993 3.119305 BFGS: 59 10:54:52 -345.554133 3.093034 BFGS: 60 10:54:53 -346.020233 3.066930 BFGS: 61 10:54:53 -346.482349 3.040988 BFGS: 62 10:54:54 -346.940532 3.015207 BFGS: 63 10:54:54 -347.394829 2.989581 BFGS: 64 10:54:55 -347.845283 2.964108 BFGS: 65 10:54:56 -348.291933 2.938783 BFGS: 66 10:54:56 -348.734816 2.913604 BFGS: 67 10:54:57 -349.173966 2.888568 BFGS: 68 10:54:57 -349.609413 2.863672 BFGS: 69 10:54:58 -350.041187 2.838913 BFGS: 70 10:54:58 -350.469314 2.814289 BFGS: 71 10:54:59 -350.893819 2.789796 BFGS: 72 10:55:00 -351.314725 2.765433 BFGS: 73 10:55:00 -351.732055 2.741198 BFGS: 74 10:55:01 -352.145829 2.717088 BFGS: 75 10:55:01 -352.556066 2.693101 BFGS: 76 10:55:02 -352.962785 2.669235 BFGS: 77 10:55:02 -353.366003 2.645489 BFGS: 78 10:55:03 -353.765737 2.621859 BFGS: 79 10:55:03 -354.162004 2.598346 BFGS: 80 10:55:04 -354.554819 2.574947 BFGS: 81 10:55:04 -354.944196 2.551660 BFGS: 82 10:55:05 -355.330150 2.528485 BFGS: 83 10:55:05 -355.712695 2.505419 BFGS: 84 10:55:06 -356.091845 2.482461 BFGS: 85 10:55:07 -356.467614 2.459611 BFGS: 86 10:55:07 -356.840013 2.436866 BFGS: 87 10:55:08 -357.209057 2.414226 BFGS: 88 10:55:08 -357.574757 2.391689 BFGS: 89 10:55:09 -357.937126 2.369255 BFGS: 90 10:55:09 -358.296178 2.346922 BFGS: 91 10:55:10 -358.651923 2.324690 BFGS: 92 10:55:10 -359.004374 2.302557 BFGS: 93 10:55:11 -359.353543 2.280523 BFGS: 94 10:55:11 -359.699443 2.258586 BFGS: 95 10:55:12 -360.042084 2.236746 BFGS: 96 10:55:12 -360.381480 2.215003 BFGS: 97 10:55:13 -360.717642 2.193355 BFGS: 98 10:55:13 -361.050581 2.171801 BFGS: 99 10:55:14 -361.380311 2.150341 BFGS: 100 10:55:14 -361.706841 2.128975 BFGS: 101 10:55:15 -362.030186 2.107701 BFGS: 102 10:55:15 -362.350356 2.086519 BFGS: 103 10:55:16 -362.667363 2.065429 BFGS: 104 10:55:16 -362.981219 2.044429 BFGS: 105 10:55:17 -363.291936 2.023520 BFGS: 106 10:55:17 -363.599526 2.002701 BFGS: 107 10:55:18 -363.904001 1.981971 BFGS: 108 10:55:19 -364.205373 1.961330 BFGS: 109 10:55:19 -364.503654 1.940777 BFGS: 110 10:55:20 -364.798856 1.920312 BFGS: 111 10:55:20 -365.090991 1.899935 BFGS: 112 10:55:21 -365.380071 1.879645 BFGS: 113 10:55:21 -365.666108 1.859441 BFGS: 114 10:55:21 -365.949114 1.839324 BFGS: 115 10:55:22 -366.229102 1.819292 BFGS: 116 10:55:22 -366.506083 1.799346 BFGS: 117 10:55:23 -366.780069 1.779485 BFGS: 118 10:55:23 -367.051074 1.759710 BFGS: 119 10:55:24 -367.319108 1.740018 BFGS: 120 10:55:24 -367.584185 1.720411 BFGS: 121 10:55:25 -367.846316 1.700888 BFGS: 122 10:55:25 -368.105514 1.681448 BFGS: 123 10:55:26 -368.361791 1.662092 BFGS: 124 10:55:26 -368.615159 1.642819 BFGS: 125 10:55:27 -368.865631 1.623628 BFGS: 126 10:55:27 -369.113219 1.604520 BFGS: 127 10:55:28 -369.357935 1.585495 BFGS: 128 10:55:28 -369.599793 1.566551 BFGS: 129 10:55:29 -369.838803 1.547689 BFGS: 130 10:55:29 -370.074979 1.528909 BFGS: 131 10:55:29 -370.308332 1.510210 BFGS: 132 10:55:30 -370.538876 1.491593 BFGS: 133 10:55:30 -370.766623 1.473056 BFGS: 134 10:55:31 -370.991586 1.454600 BFGS: 135 10:55:31 -371.213776 1.436224 BFGS: 136 10:55:32 -371.433207 1.417929 BFGS: 137 10:55:32 -371.649890 1.399714 BFGS: 138 10:55:33 -371.863839 1.381579 BFGS: 139 10:55:33 -372.075066 1.363524 BFGS: 140 10:55:34 -372.283583 1.345548 BFGS: 141 10:55:34 -372.489404 1.327653 BFGS: 142 10:55:35 -372.692540 1.309836 BFGS: 143 10:55:35 -372.893005 1.292099 BFGS: 144 10:55:36 -373.090811 1.274440 BFGS: 145 10:55:36 -373.285971 1.256861 BFGS: 146 10:55:37 -373.478498 1.239361 BFGS: 147 10:55:37 -373.668404 1.221939 BFGS: 148 10:55:38 -373.855701 1.204596 BFGS: 149 10:55:38 -374.040404 1.187332 BFGS: 150 10:55:39 -374.222524 1.170146 BFGS: 151 10:55:39 -374.402075 1.153038 BFGS: 152 10:55:40 -374.579070 1.136008 BFGS: 153 10:55:40 -374.753520 1.119056 BFGS: 154 10:55:41 -374.925440 1.102183 BFGS: 155 10:55:41 -375.094842 1.085387 BFGS: 156 10:55:42 -375.261739 1.068670 BFGS: 157 10:55:42 -375.426144 1.052030 BFGS: 158 10:55:43 -375.588070 1.035468 BFGS: 159 10:55:43 -375.747531 1.018984 BFGS: 160 10:55:44 -375.904539 1.002577 BFGS: 161 10:55:44 -376.059108 0.986248 BFGS: 162 10:55:45 -376.211250 0.969996 BFGS: 163 10:55:45 -376.360979 0.953822 BFGS: 164 10:55:46 -376.508308 0.937726 BFGS: 165 10:55:46 -376.653251 0.921707 BFGS: 166 10:55:47 -376.795820 0.905765 BFGS: 167 10:55:47 -376.936029 0.889901 BFGS: 168 10:55:48 -377.073891 0.874114 BFGS: 169 10:55:48 -377.209420 0.858404 BFGS: 170 10:55:49 -377.342629 0.842772 BFGS: 171 10:55:49 -377.473532 0.827217 BFGS: 172 10:55:50 -377.602143 0.811740 BFGS: 173 10:55:50 -377.728475 0.796340 BFGS: 174 10:55:51 -377.852542 0.781018 BFGS: 175 10:55:51 -377.974358 0.765773 BFGS: 176 10:55:52 -378.093938 0.750605 BFGS: 177 10:55:52 -378.211296 0.735516 BFGS: 178 10:55:53 -378.326446 0.720504 BFGS: 179 10:55:53 -378.439402 0.705570 BFGS: 180 10:55:54 -378.550180 0.690714 BFGS: 181 10:55:54 -378.658794 0.675936 BFGS: 182 10:55:55 -378.765259 0.661236 BFGS: 183 10:55:55 -378.869590 0.646615 BFGS: 184 10:55:56 -378.971803 0.632072 BFGS: 185 10:55:56 -379.071913 0.617609 BFGS: 186 10:55:57 -379.169937 0.603224 BFGS: 187 10:55:57 -379.265889 0.588919 BFGS: 188 10:55:58 -379.359787 0.574693 BFGS: 189 10:55:58 -379.451646 0.560547 BFGS: 190 10:55:59 -379.541484 0.546481 BFGS: 191 10:55:59 -379.629317 0.532495 BFGS: 192 10:56:00 -379.715164 0.518591 BFGS: 193 10:56:00 -379.799041 0.504767 BFGS: 194 10:56:00 -379.880966 0.491025 BFGS: 195 10:56:01 -379.960958 0.477365 BFGS: 196 10:56:01 -380.039036 0.463787 BFGS: 197 10:56:02 -380.115218 0.450293 BFGS: 198 10:56:02 -380.189524 0.436881 BFGS: 199 10:56:03 -380.261974 0.423554 BFGS: 200 10:56:03 -380.332588 0.410311 BFGS: 201 10:56:04 -380.401388 0.397153 BFGS: 202 10:56:04 -380.468394 0.384082 BFGS: 203 10:56:05 -380.533628 0.371097 BFGS: 204 10:56:05 -380.597113 0.358199 BFGS: 205 10:56:06 -380.658872 0.345389 BFGS: 206 10:56:06 -380.718929 0.332668 BFGS: 207 10:56:07 -380.777307 0.320036 BFGS: 208 10:56:07 -380.834043 0.307496 BFGS: 209 10:56:08 -380.889165 0.295048 BFGS: 210 10:56:08 -380.942704 0.282692 BFGS: 211 10:56:09 -380.994688 0.270432 BFGS: 212 10:56:09 -381.045146 0.258266 BFGS: 213 10:56:10 -381.094108 0.246198 BFGS: 214 10:56:10 -381.141603 0.234227 BFGS: 215 10:56:11 -381.187662 0.222355 BFGS: 216 10:56:11 -381.232315 0.210585 BFGS: 217 10:56:12 -381.275595 0.198916 BFGS: 218 10:56:12 -381.317531 0.187351 BFGS: 219 10:56:13 -381.358156 0.175890 BFGS: 220 10:56:13 -381.397504 0.164537 BFGS: 221 10:56:14 -381.435607 0.153292 BFGS: 222 10:56:14 -381.472498 0.142158 BFGS: 223 10:56:15 -381.508213 0.131136 BFGS: 224 10:56:15 -381.542785 0.120228 BFGS: 225 10:56:16 -381.576250 0.111540 BFGS: 226 10:56:16 -381.608645 0.112065 BFGS: 227 10:56:17 -381.640004 0.112657 BFGS: 228 10:56:17 -381.670365 0.113309 BFGS: 229 10:56:18 -381.699764 0.114012 BFGS: 230 10:56:18 -381.728239 0.114758 BFGS: 231 10:56:19 -381.755825 0.115535 BFGS: 232 10:56:19 -381.782560 0.116333 BFGS: 233 10:56:20 -381.808480 0.117113 BFGS: 234 10:56:20 -381.833591 0.117551 BFGS: 235 10:56:21 -381.857815 0.117116 BFGS: 236 10:56:21 -381.880958 0.115231 BFGS: 237 10:56:22 -381.902704 0.111267 BFGS: 238 10:56:22 -381.922600 0.104528 BFGS: 239 10:56:22 -381.940034 0.094201 BFGS: 240 10:56:23 -381.954203 0.079231 BFGS: 241 10:56:23 -381.964024 0.057886 BFGS: 242 10:56:24 -381.967904 0.053120 BFGS: 243 10:56:24 -381.969136 0.050906 BFGS: 244 10:56:25 -381.976137 0.038201 BFGS: 245 10:56:25 -381.981525 0.025091 BFGS: 246 10:56:26 -381.984720 0.014570 BFGS: 247 10:56:26 -381.985577 0.011870 BFGS: 248 10:56:27 -381.985609 0.011155 BFGS: 249 10:56:27 -381.985855 0.000336 BFGS: 250 10:56:28 -381.985855 0.000050 BFGS: 251 10:56:28 -381.985855 0.000003 BFGS: 252 10:56:29 -381.985855 0.000000 BFGS: 253 10:56:29 -381.985855 0.000000 Minimization converged after 253 steps. Maximum force component: 5.821023414986861e-10 eV/Angstrom Maximum stress component: 7.34965011883808e-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 = [[2.65778332e-32 1.54074396e-33 0.00000000e+00] [5.00000000e-01 1.52326800e-33 5.00000000e-01] [2.50370893e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [2.14420200e-32 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.13581319e-34 0.00000000e+00] [3.06864838e-32 0.00000000e+00 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] [7.38372136e-01 0.00000000e+00 2.50000000e-01] [7.61627864e-01 0.00000000e+00 7.50000000e-01] [2.61627864e-01 5.00000000e-01 2.50000000e-01] [2.38372136e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.38372136e-01 4.00654016e-32] [7.50000000e-01 7.61627864e-01 0.00000000e+00] [2.50000000e-01 2.61627864e-01 5.00000000e-01] [7.50000000e-01 2.38372136e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.38372136e-01] [5.52098993e-33 7.50000000e-01 7.61627864e-01] [5.00000000e-01 2.50000000e-01 2.61627864e-01] [5.00000000e-01 7.50000000e-01 2.38372136e-01] [7.50000000e-01 9.88372136e-01 5.96645274e-32] [7.50000000e-01 1.16278637e-02 5.00000000e-01] [2.50000000e-01 5.11627864e-01 1.52096583e-32] [2.50000000e-01 4.88372136e-01 5.00000000e-01] [4.88372136e-01 5.00000000e-01 2.50000000e-01] [5.11627864e-01 0.00000000e+00 2.50000000e-01] [1.16278637e-02 5.00000000e-01 7.50000000e-01] [9.88372136e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.11627864e-01] [5.00000000e-01 2.50000000e-01 4.88372136e-01] [0.00000000e+00 7.50000000e-01 9.88372136e-01] [5.00000000e-01 7.50000000e-01 1.16278637e-02] [2.61627864e-01 0.00000000e+00 7.50000000e-01] [2.38372136e-01 0.00000000e+00 2.50000000e-01] [7.38372136e-01 5.00000000e-01 7.50000000e-01] [7.61627864e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.61627864e-01 0.00000000e+00] [2.50000000e-01 2.38372136e-01 1.51329194e-32] [7.50000000e-01 7.38372136e-01 5.00000000e-01] [2.50000000e-01 7.61627864e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.61627864e-01] [0.00000000e+00 2.50000000e-01 2.38372136e-01] [5.00000000e-01 7.50000000e-01 7.38372136e-01] [5.00000000e-01 2.50000000e-01 7.61627864e-01] [7.50000000e-01 5.11627864e-01 5.00000000e-01] [7.50000000e-01 4.88372136e-01 2.74111501e-32] [2.50000000e-01 9.88372136e-01 5.00000000e-01] [2.50000000e-01 1.16278637e-02 0.00000000e+00] [1.16278637e-02 0.00000000e+00 2.50000000e-01] [9.88372136e-01 5.00000000e-01 2.50000000e-01] [4.88372136e-01 0.00000000e+00 7.50000000e-01] [5.11627864e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88372136e-01] [0.00000000e+00 2.50000000e-01 1.16278637e-02] [5.00000000e-01 7.50000000e-01 5.11627864e-01] [0.00000000e+00 7.50000000e-01 4.88372136e-01] [1.25000000e-01 3.70449690e-01 8.79550310e-01] [3.75000000e-01 6.29550310e-01 3.79550310e-01] [8.75000000e-01 8.70449690e-01 6.20449690e-01] [6.25000000e-01 1.29550310e-01 1.20449690e-01] [8.79550310e-01 1.25000000e-01 3.70449690e-01] [3.79550310e-01 3.75000000e-01 6.29550310e-01] [6.20449690e-01 8.75000000e-01 8.70449690e-01] [1.20449690e-01 6.25000000e-01 1.29550310e-01] [3.70449690e-01 8.79550310e-01 1.25000000e-01] [6.29550310e-01 3.79550310e-01 3.75000000e-01] [8.70449690e-01 6.20449690e-01 8.75000000e-01] [1.29550310e-01 1.20449690e-01 6.25000000e-01] [1.20449690e-01 3.75000000e-01 3.70449690e-01] [3.79550310e-01 6.25000000e-01 8.70449690e-01] [6.20449690e-01 1.25000000e-01 6.29550310e-01] [8.79550310e-01 8.75000000e-01 1.29550310e-01] [8.75000000e-01 1.29550310e-01 8.79550310e-01] [1.25000000e-01 6.29550310e-01 6.20449690e-01] [6.25000000e-01 8.70449690e-01 3.79550310e-01] [3.75000000e-01 3.70449690e-01 1.20449690e-01] [6.29550310e-01 6.20449690e-01 1.25000000e-01] [1.29550310e-01 8.79550310e-01 8.75000000e-01] [3.70449690e-01 1.20449690e-01 3.75000000e-01] [8.70449690e-01 3.79550310e-01 6.25000000e-01] [8.75000000e-01 6.29550310e-01 1.20449690e-01] [6.25000000e-01 3.70449690e-01 6.20449690e-01] [1.25000000e-01 1.29550310e-01 3.79550310e-01] [3.75000000e-01 8.70449690e-01 8.79550310e-01] [1.20449690e-01 8.75000000e-01 6.29550310e-01] [6.20449690e-01 6.25000000e-01 3.70449690e-01] [3.79550310e-01 1.25000000e-01 1.29550310e-01] [8.79550310e-01 3.75000000e-01 8.70449690e-01] [6.29550310e-01 1.20449690e-01 8.75000000e-01] [3.70449690e-01 6.20449690e-01 6.25000000e-01] [1.29550310e-01 3.79550310e-01 1.25000000e-01] [8.70449690e-01 8.79550310e-01 3.75000000e-01] [3.75000000e-01 1.29550310e-01 6.20449690e-01] [1.25000000e-01 8.70449690e-01 1.20449690e-01] [6.25000000e-01 6.29550310e-01 8.79550310e-01] [8.75000000e-01 3.70449690e-01 3.79550310e-01] [6.20449690e-01 3.75000000e-01 1.29550310e-01] [1.20449690e-01 1.25000000e-01 8.70449690e-01] [8.79550310e-01 6.25000000e-01 6.29550310e-01] [3.79550310e-01 8.75000000e-01 3.70449690e-01] [1.29550310e-01 6.20449690e-01 3.75000000e-01] [8.70449690e-01 1.20449690e-01 1.25000000e-01] [6.29550310e-01 8.79550310e-01 6.25000000e-01] [3.70449690e-01 3.79550310e-01 8.75000000e-01]] cellpar = Cell([[12.548582868587026, -4.3755294768918243e-32, -5.486371072611581e-33], [-3.0585852194965715e-32, 12.548582868587026, -4.761242944514371e-19], [5.45824623742809e-33, -4.761242944514461e-19, 12.548582868587026]]) forces = [[ 6.70250644e-31 -8.24923870e-31 -1.23738581e-30] [ 1.44361677e-30 8.24923870e-31 -1.16004919e-30] [ 1.23738581e-30 1.10849145e-30 -7.99144999e-31] [-1.03115484e-31 1.80452097e-31 1.23738581e-30] [-1.43142713e-63 4.12461935e-31 -9.79597096e-31] [-2.41433373e-63 8.24923870e-31 -9.28039354e-31] [ 1.03115484e-31 1.44361677e-30 -4.12461935e-31] [-1.79489042e-63 5.15577419e-31 -1.23738581e-30] [-2.06230968e-31 -8.24923870e-31 2.07681029e-30] [-1.36628016e-30 -1.15682683e-30 4.12461935e-31] [ 6.18692903e-31 -1.23738581e-30 1.44361677e-30] [-5.47801007e-31 -2.06230968e-31 -5.67135161e-31] [ 2.06230968e-31 -1.44361677e-30 8.24923870e-31] [ 1.08271258e-30 -1.85607871e-30 1.59829000e-30] [ 8.24923870e-31 -1.28894355e-31 2.19120403e-30] [ 6.18692903e-31 1.23738581e-30 2.06230968e-31] [-1.01701224e-10 4.12461935e-31 7.21808386e-31] [ 1.01701224e-10 1.18582806e-30 -4.89798548e-31] [ 1.01701224e-10 7.73366128e-32 1.08271258e-30] [-1.01701224e-10 -6.18692903e-31 -7.21808386e-31] [ 3.60904193e-31 -1.01701224e-10 3.44633425e-30] [-3.09346451e-31 1.01701224e-10 -3.75568070e-30] [ 7.21808386e-31 1.01701224e-10 -3.70412296e-30] [-5.15577419e-31 -1.01701224e-10 4.19392150e-30] [ 3.60904193e-31 4.21970037e-30 -1.01701224e-10] [ 2.11427021e-30 -4.74816723e-30 1.01701224e-10] [-8.24923870e-31 -3.65256521e-30 1.01701224e-10] [-6.18692903e-31 3.03387231e-30 -1.01701224e-10] [-3.09346451e-31 -1.01701224e-10 3.44633425e-30] [ 7.47587257e-31 1.01701224e-10 -3.54300501e-30] [-3.09346451e-31 1.01701224e-10 -3.85879618e-30] [-2.38454556e-31 -1.01701224e-10 4.14236376e-30] [-1.01701224e-10 1.16649391e-30 -1.03115484e-31] [ 1.01701224e-10 -3.54619050e-43 -1.08271258e-30] [ 1.01701224e-10 2.83567580e-31 9.02260483e-31] [-1.01701224e-10 -5.15577419e-31 5.15577419e-32] [-8.24923870e-31 -4.49682324e-30 1.01701224e-10] [ 8.24923870e-31 4.52904683e-30 -1.01701224e-10] [-1.37916960e-30 4.68372005e-30 -1.01701224e-10] [-2.06230968e-31 -3.24010328e-30 1.01701224e-10] [ 1.01701224e-10 -2.06230968e-31 -1.54673226e-31] [-1.01701224e-10 -3.09346451e-31 3.48014758e-31] [-1.01701224e-10 1.80452097e-31 3.28680604e-31] [ 1.01701224e-10 -4.12461935e-31 -6.18692903e-31] [ 3.12568810e-31 1.01701224e-10 -4.06502715e-30] [ 3.60904193e-31 -1.01701224e-10 3.65256521e-30] [ 3.09346451e-31 -1.01701224e-10 4.63216231e-30] [-1.54673226e-31 1.01701224e-10 -3.54944973e-30] [ 6.70250644e-31 -3.91035392e-30 1.01701224e-10] [-5.41356290e-31 3.75568070e-30 -1.01701224e-10] [ 2.06230968e-31 3.89746449e-30 -1.01701224e-10] [ 4.12461935e-31 -4.06502715e-30 1.01701224e-10] [-7.21808386e-31 1.01701224e-10 -4.14236376e-30] [ 3.99572500e-31 -1.01701224e-10 3.91035392e-30] [ 2.47886048e-43 -1.01701224e-10 4.21970037e-30] [ 5.28466854e-31 1.01701224e-10 -3.96191167e-30] [ 1.01701224e-10 -3.60904193e-31 5.15577419e-31] [-1.01701224e-10 3.35125322e-31 7.73366128e-31] [-1.01701224e-10 -5.15577419e-32 3.35125322e-31] [ 1.01701224e-10 -3.09346451e-31 -6.70250644e-31] [-1.54673226e-31 4.28938389e-30 -1.01701224e-10] [-5.15577419e-32 -3.54944973e-30 1.01701224e-10] [ 8.76481612e-31 -3.70412296e-30 1.01701224e-10] [-5.41356290e-31 3.85879618e-30 -1.01701224e-10] [-2.57788709e-32 5.82102341e-10 -5.82102341e-10] [ 1.16561674e-42 -5.82102341e-10 -5.82102341e-10] [ 2.11386742e-30 5.82102341e-10 5.82102341e-10] [ 7.21808386e-31 -5.82102341e-10 5.82102341e-10] [-5.82102341e-10 -2.08490179e-29 5.82102341e-10] [-5.82102341e-10 2.15321579e-29 -5.82102341e-10] [ 5.82102341e-10 -1.88898237e-29 5.82102341e-10] [ 5.82102341e-10 2.18286150e-29 -5.82102341e-10] [ 5.82102341e-10 -5.82102341e-10 2.32206740e-29] [-5.82102341e-10 -5.82102341e-10 2.49736372e-29] [ 5.82102341e-10 5.82102341e-10 -2.07459024e-29] [-5.82102341e-10 5.82102341e-10 -2.28275462e-29] [ 5.82102341e-10 -2.23957501e-29 5.82102341e-10] [-5.82102341e-10 -2.00756517e-29 5.82102341e-10] [ 5.82102341e-10 2.14677108e-29 -5.82102341e-10] [-5.82102341e-10 1.91991701e-29 -5.82102341e-10] [ 1.08271258e-30 -5.82102341e-10 -5.82102341e-10] [ 2.44899274e-30 -5.82102341e-10 5.82102341e-10] [-1.03115484e-31 5.82102341e-10 -5.82102341e-10] [-9.28039354e-31 5.82102341e-10 5.82102341e-10] [-5.82102341e-10 5.82102341e-10 -2.27050966e-29] [-5.82102341e-10 -5.82102341e-10 1.99209785e-29] [ 5.82102341e-10 5.82102341e-10 -2.37362514e-29] [ 5.82102341e-10 -5.82102341e-10 2.41229345e-29] [-7.21808386e-31 -5.82102341e-10 5.82102341e-10] [-1.16561674e-42 5.82102341e-10 5.82102341e-10] [-1.34050129e-30 -5.82102341e-10 -5.82102341e-10] [ 1.39205903e-30 5.82102341e-10 -5.82102341e-10] [ 5.82102341e-10 1.79617843e-29 -5.82102341e-10] [ 5.82102341e-10 -2.31175585e-29 5.82102341e-10] [-5.82102341e-10 2.26019811e-29 -5.82102341e-10] [-5.82102341e-10 -2.51798682e-29 5.82102341e-10] [-5.82102341e-10 5.82102341e-10 -1.84258040e-29] [ 5.82102341e-10 5.82102341e-10 -2.13645953e-29] [-5.82102341e-10 -5.82102341e-10 2.22926346e-29] [ 5.82102341e-10 -5.82102341e-10 2.35300204e-29] [ 4.12461935e-31 -5.82102341e-10 5.82102341e-10] [ 7.73366128e-32 5.82102341e-10 5.82102341e-10] [ 6.18692903e-31 -5.82102341e-10 -5.82102341e-10] [-1.63695830e-30 5.82102341e-10 -5.82102341e-10] [ 5.82102341e-10 2.36846937e-29 -5.82102341e-10] [ 5.82102341e-10 -2.22926346e-29 5.82102341e-10] [-5.82102341e-10 2.25117550e-29 -5.82102341e-10] [-5.82102341e-10 -2.04365559e-29 5.82102341e-10] [-5.82102341e-10 5.82102341e-10 -2.68297159e-29] [ 5.82102341e-10 5.82102341e-10 -2.41487133e-29] [-5.82102341e-10 -5.82102341e-10 2.21379614e-29] [ 5.82102341e-10 -5.82102341e-10 2.01272095e-29]] stress = [ 7.34965012e-11 7.34965012e-11 7.34965012e-11 -1.62604178e-29 3.48100524e-59 3.90492582e-59] energy per atom = -3.410587994228216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0