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 15:41:19 -300.647972 5.280957 BFGS: 1 15:41:19 -303.783899 5.185351 BFGS: 2 15:41:19 -305.523111 5.120984 BFGS: 3 15:41:20 -306.871378 5.065279 BFGS: 4 15:41:21 -308.072841 5.012611 BFGS: 5 15:41:22 -309.200494 4.961565 BFGS: 6 15:41:23 -310.278305 4.911920 BFGS: 7 15:41:24 -311.316390 4.863626 BFGS: 8 15:41:24 -312.322764 4.816471 BFGS: 9 15:41:24 -313.303210 4.770256 BFGS: 10 15:41:26 -314.261111 4.724855 BFGS: 11 15:41:26 -315.198458 4.680190 BFGS: 12 15:41:27 -316.116415 4.636211 BFGS: 13 15:41:28 -317.015659 4.592887 BFGS: 14 15:41:28 -317.896594 4.550198 BFGS: 15 15:41:29 -318.759485 4.508132 BFGS: 16 15:41:30 -319.604552 4.466682 BFGS: 17 15:41:31 -320.432032 4.425841 BFGS: 18 15:41:32 -321.242212 4.385606 BFGS: 19 15:41:33 -322.035451 4.345968 BFGS: 20 15:41:34 -322.812185 4.306922 BFGS: 21 15:41:35 -323.572924 4.268457 BFGS: 22 15:41:36 -324.318243 4.230564 BFGS: 23 15:41:36 -325.048768 4.193229 BFGS: 24 15:41:37 -325.765163 4.156438 BFGS: 25 15:41:38 -326.468109 4.120175 BFGS: 26 15:41:38 -327.158303 4.084423 BFGS: 27 15:41:39 -327.836451 4.049163 BFGS: 28 15:41:39 -328.503250 4.014373 BFGS: 29 15:41:40 -329.159373 3.980031 BFGS: 30 15:41:41 -329.805449 3.946118 BFGS: 31 15:41:41 -330.442065 3.912611 BFGS: 32 15:41:42 -331.069762 3.879494 BFGS: 33 15:41:43 -331.689035 3.846747 BFGS: 34 15:41:43 -332.300333 3.814355 BFGS: 35 15:41:44 -332.904069 3.782302 BFGS: 36 15:41:44 -333.500615 3.750574 BFGS: 37 15:41:44 -334.090308 3.719158 BFGS: 38 15:41:44 -334.673458 3.688041 BFGS: 39 15:41:45 -335.250239 3.657212 BFGS: 40 15:41:47 -335.819791 3.626681 BFGS: 41 15:41:48 -336.382172 3.596445 BFGS: 42 15:41:48 -336.937732 3.566494 BFGS: 43 15:41:49 -337.486785 3.536816 BFGS: 44 15:41:49 -338.029614 3.507404 BFGS: 45 15:41:49 -338.566477 3.478248 BFGS: 46 15:41:50 -339.097604 3.449340 BFGS: 47 15:41:51 -339.623207 3.420673 BFGS: 48 15:41:51 -340.143477 3.392238 BFGS: 49 15:41:52 -340.658584 3.364029 BFGS: 50 15:41:52 -341.168688 3.336039 BFGS: 51 15:41:52 -341.673929 3.308262 BFGS: 52 15:41:53 -342.174437 3.280692 BFGS: 53 15:41:53 -342.670331 3.253323 BFGS: 54 15:41:54 -343.161716 3.226148 BFGS: 55 15:41:54 -343.648690 3.199165 BFGS: 56 15:41:55 -344.131342 3.172366 BFGS: 57 15:41:55 -344.609751 3.145748 BFGS: 58 15:41:56 -345.083993 3.119305 BFGS: 59 15:41:57 -345.554133 3.093034 BFGS: 60 15:41:57 -346.020233 3.066930 BFGS: 61 15:41:58 -346.482349 3.040988 BFGS: 62 15:41:59 -346.940532 3.015207 BFGS: 63 15:41:59 -347.394829 2.989581 BFGS: 64 15:42:00 -347.845283 2.964108 BFGS: 65 15:42:00 -348.291933 2.938783 BFGS: 66 15:42:01 -348.734816 2.913604 BFGS: 67 15:42:02 -349.173966 2.888568 BFGS: 68 15:42:02 -349.609413 2.863672 BFGS: 69 15:42:02 -350.041187 2.838913 BFGS: 70 15:42:03 -350.469314 2.814289 BFGS: 71 15:42:03 -350.893819 2.789796 BFGS: 72 15:42:04 -351.314725 2.765433 BFGS: 73 15:42:04 -351.732055 2.741198 BFGS: 74 15:42:05 -352.145829 2.717088 BFGS: 75 15:42:06 -352.556066 2.693101 BFGS: 76 15:42:07 -352.962785 2.669235 BFGS: 77 15:42:08 -353.366003 2.645489 BFGS: 78 15:42:08 -353.765737 2.621859 BFGS: 79 15:42:09 -354.162004 2.598346 BFGS: 80 15:42:09 -354.554819 2.574947 BFGS: 81 15:42:10 -354.944196 2.551660 BFGS: 82 15:42:10 -355.330150 2.528485 BFGS: 83 15:42:11 -355.712695 2.505419 BFGS: 84 15:42:11 -356.091845 2.482461 BFGS: 85 15:42:11 -356.467614 2.459611 BFGS: 86 15:42:11 -356.840013 2.436866 BFGS: 87 15:42:12 -357.209057 2.414226 BFGS: 88 15:42:12 -357.574757 2.391689 BFGS: 89 15:42:12 -357.937126 2.369255 BFGS: 90 15:42:12 -358.296178 2.346922 BFGS: 91 15:42:13 -358.651923 2.324690 BFGS: 92 15:42:13 -359.004374 2.302557 BFGS: 93 15:42:13 -359.353543 2.280523 BFGS: 94 15:42:14 -359.699443 2.258586 BFGS: 95 15:42:14 -360.042084 2.236746 BFGS: 96 15:42:15 -360.381480 2.215003 BFGS: 97 15:42:15 -360.717642 2.193355 BFGS: 98 15:42:15 -361.050581 2.171801 BFGS: 99 15:42:16 -361.380311 2.150341 BFGS: 100 15:42:16 -361.706841 2.128975 BFGS: 101 15:42:16 -362.030186 2.107701 BFGS: 102 15:42:16 -362.350356 2.086519 BFGS: 103 15:42:16 -362.667363 2.065429 BFGS: 104 15:42:16 -362.981219 2.044429 BFGS: 105 15:42:17 -363.291936 2.023520 BFGS: 106 15:42:17 -363.599526 2.002701 BFGS: 107 15:42:17 -363.904001 1.981971 BFGS: 108 15:42:17 -364.205373 1.961330 BFGS: 109 15:42:18 -364.503654 1.940777 BFGS: 110 15:42:18 -364.798856 1.920312 BFGS: 111 15:42:18 -365.090991 1.899935 BFGS: 112 15:42:19 -365.380071 1.879645 BFGS: 113 15:42:19 -365.666108 1.859441 BFGS: 114 15:42:20 -365.949114 1.839324 BFGS: 115 15:42:20 -366.229102 1.819292 BFGS: 116 15:42:20 -366.506083 1.799346 BFGS: 117 15:42:20 -366.780069 1.779485 BFGS: 118 15:42:20 -367.051074 1.759710 BFGS: 119 15:42:20 -367.319108 1.740018 BFGS: 120 15:42:21 -367.584185 1.720411 BFGS: 121 15:42:21 -367.846316 1.700888 BFGS: 122 15:42:21 -368.105514 1.681448 BFGS: 123 15:42:21 -368.361791 1.662092 BFGS: 124 15:42:22 -368.615159 1.642819 BFGS: 125 15:42:22 -368.865631 1.623628 BFGS: 126 15:42:22 -369.113219 1.604520 BFGS: 127 15:42:22 -369.357935 1.585495 BFGS: 128 15:42:23 -369.599793 1.566551 BFGS: 129 15:42:23 -369.838803 1.547689 BFGS: 130 15:42:23 -370.074979 1.528909 BFGS: 131 15:42:23 -370.308332 1.510210 BFGS: 132 15:42:23 -370.538876 1.491593 BFGS: 133 15:42:23 -370.766623 1.473056 BFGS: 134 15:42:24 -370.991586 1.454600 BFGS: 135 15:42:24 -371.213776 1.436224 BFGS: 136 15:42:24 -371.433207 1.417929 BFGS: 137 15:42:25 -371.649890 1.399714 BFGS: 138 15:42:25 -371.863839 1.381579 BFGS: 139 15:42:25 -372.075066 1.363524 BFGS: 140 15:42:26 -372.283583 1.345548 BFGS: 141 15:42:26 -372.489404 1.327653 BFGS: 142 15:42:26 -372.692540 1.309836 BFGS: 143 15:42:27 -372.893005 1.292099 BFGS: 144 15:42:27 -373.090811 1.274440 BFGS: 145 15:42:27 -373.285971 1.256861 BFGS: 146 15:42:27 -373.478498 1.239361 BFGS: 147 15:42:27 -373.668404 1.221939 BFGS: 148 15:42:28 -373.855701 1.204596 BFGS: 149 15:42:28 -374.040404 1.187332 BFGS: 150 15:42:28 -374.222524 1.170146 BFGS: 151 15:42:29 -374.402075 1.153038 BFGS: 152 15:42:29 -374.579070 1.136008 BFGS: 153 15:42:29 -374.753520 1.119056 BFGS: 154 15:42:30 -374.925440 1.102183 BFGS: 155 15:42:30 -375.094842 1.085387 BFGS: 156 15:42:30 -375.261739 1.068670 BFGS: 157 15:42:30 -375.426144 1.052030 BFGS: 158 15:42:31 -375.588070 1.035468 BFGS: 159 15:42:31 -375.747531 1.018984 BFGS: 160 15:42:32 -375.904539 1.002577 BFGS: 161 15:42:32 -376.059108 0.986248 BFGS: 162 15:42:32 -376.211250 0.969996 BFGS: 163 15:42:32 -376.360979 0.953822 BFGS: 164 15:42:32 -376.508308 0.937726 BFGS: 165 15:42:33 -376.653251 0.921707 BFGS: 166 15:42:33 -376.795820 0.905765 BFGS: 167 15:42:33 -376.936029 0.889901 BFGS: 168 15:42:33 -377.073891 0.874114 BFGS: 169 15:42:34 -377.209420 0.858404 BFGS: 170 15:42:34 -377.342629 0.842772 BFGS: 171 15:42:34 -377.473532 0.827217 BFGS: 172 15:42:34 -377.602143 0.811740 BFGS: 173 15:42:34 -377.728475 0.796340 BFGS: 174 15:42:34 -377.852542 0.781018 BFGS: 175 15:42:34 -377.974358 0.765773 BFGS: 176 15:42:35 -378.093938 0.750605 BFGS: 177 15:42:35 -378.211296 0.735516 BFGS: 178 15:42:35 -378.326446 0.720504 BFGS: 179 15:42:35 -378.439402 0.705570 BFGS: 180 15:42:35 -378.550180 0.690714 BFGS: 181 15:42:36 -378.658794 0.675936 BFGS: 182 15:42:36 -378.765259 0.661236 BFGS: 183 15:42:36 -378.869590 0.646615 BFGS: 184 15:42:36 -378.971803 0.632072 BFGS: 185 15:42:37 -379.071913 0.617609 BFGS: 186 15:42:37 -379.169937 0.603224 BFGS: 187 15:42:37 -379.265889 0.588919 BFGS: 188 15:42:37 -379.359787 0.574693 BFGS: 189 15:42:38 -379.451646 0.560547 BFGS: 190 15:42:38 -379.541484 0.546481 BFGS: 191 15:42:38 -379.629317 0.532495 BFGS: 192 15:42:38 -379.715164 0.518591 BFGS: 193 15:42:39 -379.799041 0.504767 BFGS: 194 15:42:39 -379.880966 0.491025 BFGS: 195 15:42:39 -379.960958 0.477365 BFGS: 196 15:42:40 -380.039036 0.463787 BFGS: 197 15:42:40 -380.115218 0.450293 BFGS: 198 15:42:40 -380.189524 0.436881 BFGS: 199 15:42:40 -380.261974 0.423554 BFGS: 200 15:42:41 -380.332588 0.410311 BFGS: 201 15:42:41 -380.401388 0.397153 BFGS: 202 15:42:41 -380.468394 0.384082 BFGS: 203 15:42:41 -380.533628 0.371097 BFGS: 204 15:42:41 -380.597113 0.358199 BFGS: 205 15:42:41 -380.658872 0.345389 BFGS: 206 15:42:42 -380.718929 0.332668 BFGS: 207 15:42:42 -380.777307 0.320036 BFGS: 208 15:42:42 -380.834043 0.307496 BFGS: 209 15:42:42 -380.889165 0.295048 BFGS: 210 15:42:42 -380.942704 0.282692 BFGS: 211 15:42:43 -380.994688 0.270432 BFGS: 212 15:42:43 -381.045146 0.258266 BFGS: 213 15:42:43 -381.094108 0.246198 BFGS: 214 15:42:43 -381.141603 0.234227 BFGS: 215 15:42:44 -381.187662 0.222355 BFGS: 216 15:42:44 -381.232315 0.210585 BFGS: 217 15:42:44 -381.275595 0.198916 BFGS: 218 15:42:44 -381.317531 0.187351 BFGS: 219 15:42:45 -381.358156 0.175890 BFGS: 220 15:42:45 -381.397504 0.164537 BFGS: 221 15:42:45 -381.435607 0.153292 BFGS: 222 15:42:45 -381.472498 0.142158 BFGS: 223 15:42:46 -381.508213 0.131136 BFGS: 224 15:42:46 -381.542785 0.120228 BFGS: 225 15:42:46 -381.576250 0.111540 BFGS: 226 15:42:46 -381.608645 0.112065 BFGS: 227 15:42:47 -381.640004 0.112657 BFGS: 228 15:42:47 -381.670365 0.113309 BFGS: 229 15:42:47 -381.699764 0.114012 BFGS: 230 15:42:48 -381.728239 0.114758 BFGS: 231 15:42:48 -381.755825 0.115535 BFGS: 232 15:42:48 -381.782560 0.116333 BFGS: 233 15:42:49 -381.808480 0.117113 BFGS: 234 15:42:49 -381.833591 0.117551 BFGS: 235 15:42:50 -381.857815 0.117116 BFGS: 236 15:42:50 -381.880958 0.115231 BFGS: 237 15:42:50 -381.902704 0.111267 BFGS: 238 15:42:50 -381.922600 0.104528 BFGS: 239 15:42:51 -381.940034 0.094201 BFGS: 240 15:42:51 -381.954203 0.079231 BFGS: 241 15:42:51 -381.964024 0.057886 BFGS: 242 15:42:51 -381.967904 0.053120 BFGS: 243 15:42:51 -381.969136 0.050906 BFGS: 244 15:42:52 -381.976137 0.038201 BFGS: 245 15:42:52 -381.981525 0.025091 BFGS: 246 15:42:52 -381.984720 0.014570 BFGS: 247 15:42:52 -381.985577 0.011870 BFGS: 248 15:42:52 -381.985609 0.011155 BFGS: 249 15:42:52 -381.985855 0.000336 BFGS: 250 15:42:53 -381.985855 0.000050 BFGS: 251 15:42:53 -381.985855 0.000003 BFGS: 252 15:42:53 -381.985855 0.000000 BFGS: 253 15:42:54 -381.985855 0.000000 Minimization converged after 253 steps. Maximum force component: 5.821071597654206e-10 eV/Angstrom Maximum stress component: 7.349623022323815e-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 = [[0.00000000e+00 0.00000000e+00 1.83605321e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.40585742e-32] [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] [0.00000000e+00 5.00000000e-01 1.70667407e-32] [5.00000000e-01 0.00000000e+00 2.19556014e-32] [0.00000000e+00 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 3.62207806e-33 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 1.28921422e-32] [7.50000000e-01 7.61627864e-01 1.71895230e-33] [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] [0.00000000e+00 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 0.00000000e+00] [7.50000000e-01 1.16278637e-02 5.00000000e-01] [2.50000000e-01 5.11627864e-01 2.80864528e-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 4.49843678e-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 7.64319862e-33] [2.50000000e-01 9.88372136e-01 5.00000000e-01] [2.50000000e-01 1.16278637e-02 4.88827060e-33] [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([[12.548582868587024, -7.37292742969423e-32, 1.5448672872587304e-32], [-7.31725389220638e-32, 12.548582868587024, -6.0392616777213095e-18], [-1.5839202242467612e-32, -6.039261677721309e-18, 12.548582868587024]]) forces = [[-6.38027056e-31 -2.06230968e-31 9.92528632e-50] [-6.72428124e-64 4.12461935e-31 -1.37272488e-30] [ 4.89798548e-31 -8.24923870e-31 -7.73366128e-31] [ 8.24923870e-31 -5.47801007e-31 -3.29969548e-30] [-8.24923870e-31 6.18692903e-31 -6.18692903e-31] [ 4.12461935e-31 -1.75296322e-30 -8.24923870e-31] [ 1.51450867e-30 -8.24923870e-31 1.03115484e-30] [-7.73366128e-31 8.24923870e-31 -5.15577419e-31] [ 2.06230968e-31 2.06230968e-31 -8.76481612e-31] [ 8.24923870e-31 1.44361677e-30 6.18692903e-31] [-2.16542516e-30 -2.06230968e-30 9.92528632e-49] [ 1.13427032e-30 -6.18692903e-31 1.85607871e-30] [-5.15577419e-32 -1.03115484e-30 -6.18692903e-31] [-1.44361677e-30 1.44361677e-30 2.57788709e-30] [-1.03115484e-30 -1.23738581e-30 -4.12461935e-31] [ 6.72590956e-63 -1.44361677e-30 1.34050129e-30] [-1.01705420e-10 5.97571006e-43 -4.12461935e-31] [ 1.01705420e-10 1.23738581e-30 1.28894355e-30] [ 1.01705420e-10 5.72290935e-30 1.13427032e-30] [-1.01705420e-10 -1.29538826e-30 1.70140548e-30] [ 1.34050129e-30 -1.01705420e-10 4.91540406e-29] [ 2.06230968e-30 1.01705420e-10 -4.77104238e-29] [ 1.13427032e-30 1.01705420e-10 -4.64343697e-29] [ 1.64984774e-30 -1.01705420e-10 4.78650970e-29] [-2.03653080e-30 4.86384631e-29 -1.01705420e-10] [ 1.44361677e-30 -4.76588661e-29 1.01705420e-10] [ 2.47477161e-30 -4.71948464e-29 1.01705420e-10] [ 3.71215742e-30 5.08038883e-29 -1.01705420e-10] [-4.53708129e-30 -1.01705420e-10 4.93602715e-29] [-2.68100258e-30 1.01705420e-10 -4.69886154e-29] [-3.40281096e-30 1.01705420e-10 -4.93602715e-29] [ 6.70250644e-31 -1.01705420e-10 4.80004361e-29] [-1.01705420e-10 -1.13427032e-30 6.18692903e-31] [ 1.01705420e-10 1.03115484e-30 -6.39315999e-30] [ 1.01705420e-10 4.12461935e-31 7.99144999e-31] [-1.01705420e-10 -1.44361677e-30 -1.34050129e-30] [ 1.12138089e-30 -5.03398686e-29 1.01705420e-10] [-1.03115484e-30 5.12163502e-29 -1.01705420e-10] [-1.49517451e-30 4.93602715e-29 -1.01705420e-10] [ 4.12461935e-31 -4.83291167e-29 1.01705420e-10] [ 1.01705420e-10 -2.06230968e-31 1.23738581e-30] [-1.01705420e-10 2.06230968e-31 6.18692903e-31] [-1.01705420e-10 5.97570578e-43 4.76909112e-31] [ 1.01705420e-10 2.57788709e-31 -4.12461935e-31] [ 1.13427032e-30 1.01705420e-10 -4.83291167e-29] [-2.06230968e-31 -1.01705420e-10 4.93602715e-29] [-2.06230968e-31 -1.01705420e-10 4.89478096e-29] [-1.21160693e-30 1.01705420e-10 -4.88833624e-29] [-4.12461935e-31 -4.77104238e-29 1.01705420e-10] [ 1.55076020e-31 4.88446941e-29 -1.01705420e-10] [ 1.28375669e-43 4.97211757e-29 -1.01705420e-10] [ 4.12461935e-31 -4.88446941e-29 1.01705420e-10] [ 1.54673226e-31 1.01705420e-10 -4.93602715e-29] [ 5.15577419e-32 -1.01705420e-10 4.90509251e-29] [-1.03115484e-31 -1.01705420e-10 4.93087138e-29] [ 7.21808386e-31 1.01705420e-10 -4.87415786e-29] [ 1.01705420e-10 3.09346451e-31 1.54673226e-31] [-1.01705420e-10 1.44361677e-30 1.03115484e-31] [-1.01705420e-10 2.06230968e-31 -1.25210554e-43] [ 1.01705420e-10 2.83567580e-31 -5.15577419e-31] [ 5.15577419e-31 4.87415786e-29 -1.01705420e-10] [ 4.12461935e-31 -4.83291167e-29 1.01705420e-10] [-1.28375669e-43 -4.93602715e-29 1.01705420e-10] [-6.18692903e-31 4.93087138e-29 -1.01705420e-10] [ 2.06230968e-31 5.82107160e-10 -5.82107160e-10] [-2.26854064e-30 -5.82107160e-10 -5.82107160e-10] [ 1.13427032e-30 5.82107160e-10 5.82107160e-10] [ 2.26854064e-30 -5.82107160e-10 5.82107160e-10] [-5.82107160e-10 -2.79532261e-28 5.82107160e-10] [-5.82107160e-10 2.81852360e-28 -5.82107160e-10] [ 5.82107160e-10 -2.81929696e-28 5.82107160e-10] [ 5.82107160e-10 2.79429146e-28 -5.82107160e-10] [ 5.82107160e-10 -5.82107160e-10 2.80846984e-28] [-5.82107160e-10 -5.82107160e-10 2.81800802e-28] [ 5.82107160e-10 5.82107160e-10 -2.82213264e-28] [-5.82107160e-10 5.82107160e-10 -2.80769647e-28] [ 5.82107160e-10 -2.81156330e-28 5.82107160e-10] [-5.82107160e-10 -2.80846984e-28 5.82107160e-10] [ 5.82107160e-10 2.79119799e-28 -5.82107160e-10] [-5.82107160e-10 2.80769647e-28 -5.82107160e-10] [-1.28894355e-30 -5.82107160e-10 -5.82107160e-10] [ 4.64019677e-31 -5.82107160e-10 5.82107160e-10] [ 3.09346451e-31 5.82107160e-10 -5.82107160e-10] [ 4.12461935e-31 5.82107160e-10 5.82107160e-10] [-5.82107160e-10 5.82107160e-10 -2.80254070e-28] [-5.82107160e-10 -5.82107160e-10 2.80975878e-28] [ 5.82107160e-10 5.82107160e-10 -2.81388340e-28] [ 5.82107160e-10 -5.82107160e-10 2.80460300e-28] [ 1.75296322e-30 -5.82107160e-10 5.82107160e-10] [ 1.54673226e-30 5.82107160e-10 5.82107160e-10] [ 7.73366128e-31 -5.82107160e-10 -5.82107160e-10] [-7.21808386e-31 5.82107160e-10 -5.82107160e-10] [ 5.82107160e-10 2.80975878e-28 -5.82107160e-10] [ 5.82107160e-10 -2.80254070e-28 5.82107160e-10] [-5.82107160e-10 2.76851259e-28 -5.82107160e-10] [-5.82107160e-10 -2.80357185e-28 5.82107160e-10] [-5.82107160e-10 5.82107160e-10 -2.82831957e-28] [ 5.82107160e-10 5.82107160e-10 -2.79222915e-28] [-5.82107160e-10 -5.82107160e-10 2.79841608e-28] [ 5.82107160e-10 -5.82107160e-10 2.75149853e-28] [ 1.64984774e-30 -5.82107160e-10 5.82107160e-10] [-7.73366128e-32 5.82107160e-10 5.82107160e-10] [ 7.21808386e-31 -5.82107160e-10 -5.82107160e-10] [-2.65959480e-42 5.82107160e-10 -5.82107160e-10] [ 5.82107160e-10 2.82264821e-28 -5.82107160e-10] [ 5.82107160e-10 -2.80975878e-28 5.82107160e-10] [-5.82107160e-10 2.78075755e-28 -5.82107160e-10] [-5.82107160e-10 -2.80047839e-28 5.82107160e-10] [-5.82107160e-10 5.82107160e-10 -2.78423770e-28] [ 5.82107160e-10 5.82107160e-10 -2.79738492e-28] [-5.82107160e-10 -5.82107160e-10 2.78758895e-28] [ 5.82107160e-10 -5.82107160e-10 2.82419495e-28]] stress = [ 7.34962302e-11 7.34962302e-11 7.34962302e-11 1.12739255e-28 1.43506816e-34 -2.93490316e-54] energy per atom = -3.410587994228222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0