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 18:26:14 -300.647972 5.2810 BFGS: 1 18:26:14 -303.783899 5.1854 BFGS: 2 18:26:14 -305.523111 5.1210 BFGS: 3 18:26:14 -306.871378 5.0653 BFGS: 4 18:26:14 -308.072841 5.0126 BFGS: 5 18:26:14 -309.200494 4.9616 BFGS: 6 18:26:15 -310.278305 4.9119 BFGS: 7 18:26:15 -311.316390 4.8636 BFGS: 8 18:26:15 -312.322764 4.8165 BFGS: 9 18:26:15 -313.303210 4.7703 BFGS: 10 18:26:15 -314.261111 4.7249 BFGS: 11 18:26:15 -315.198458 4.6802 BFGS: 12 18:26:15 -316.116415 4.6362 BFGS: 13 18:26:15 -317.015659 4.5929 BFGS: 14 18:26:15 -317.896594 4.5502 BFGS: 15 18:26:15 -318.759485 4.5081 BFGS: 16 18:26:15 -319.604552 4.4667 BFGS: 17 18:26:15 -320.432032 4.4258 BFGS: 18 18:26:15 -321.242212 4.3856 BFGS: 19 18:26:15 -322.035451 4.3460 BFGS: 20 18:26:15 -322.812185 4.3069 BFGS: 21 18:26:16 -323.572924 4.2685 BFGS: 22 18:26:16 -324.318243 4.2306 BFGS: 23 18:26:16 -325.048768 4.1932 BFGS: 24 18:26:16 -325.765163 4.1564 BFGS: 25 18:26:16 -326.468109 4.1202 BFGS: 26 18:26:16 -327.158303 4.0844 BFGS: 27 18:26:16 -327.836451 4.0492 BFGS: 28 18:26:16 -328.503250 4.0144 BFGS: 29 18:26:16 -329.159373 3.9800 BFGS: 30 18:26:16 -329.805449 3.9461 BFGS: 31 18:26:16 -330.442065 3.9126 BFGS: 32 18:26:16 -331.069762 3.8795 BFGS: 33 18:26:16 -331.689035 3.8467 BFGS: 34 18:26:16 -332.300333 3.8144 BFGS: 35 18:26:16 -332.904069 3.7823 BFGS: 36 18:26:16 -333.500615 3.7506 BFGS: 37 18:26:16 -334.090308 3.7192 BFGS: 38 18:26:16 -334.673458 3.6880 BFGS: 39 18:26:17 -335.250239 3.6572 BFGS: 40 18:26:17 -335.819791 3.6267 BFGS: 41 18:26:17 -336.382172 3.5964 BFGS: 42 18:26:17 -336.937732 3.5665 BFGS: 43 18:26:17 -337.486785 3.5368 BFGS: 44 18:26:17 -338.029614 3.5074 BFGS: 45 18:26:17 -338.566477 3.4782 BFGS: 46 18:26:17 -339.097604 3.4493 BFGS: 47 18:26:17 -339.623207 3.4207 BFGS: 48 18:26:17 -340.143477 3.3922 BFGS: 49 18:26:17 -340.658584 3.3640 BFGS: 50 18:26:17 -341.168688 3.3360 BFGS: 51 18:26:17 -341.673929 3.3083 BFGS: 52 18:26:17 -342.174437 3.2807 BFGS: 53 18:26:17 -342.670331 3.2533 BFGS: 54 18:26:17 -343.161716 3.2261 BFGS: 55 18:26:17 -343.648690 3.1992 BFGS: 56 18:26:17 -344.131342 3.1724 BFGS: 57 18:26:17 -344.609751 3.1457 BFGS: 58 18:26:17 -345.083993 3.1193 BFGS: 59 18:26:18 -345.554133 3.0930 BFGS: 60 18:26:18 -346.020233 3.0669 BFGS: 61 18:26:18 -346.482349 3.0410 BFGS: 62 18:26:18 -346.940532 3.0152 BFGS: 63 18:26:18 -347.394829 2.9896 BFGS: 64 18:26:18 -347.845283 2.9641 BFGS: 65 18:26:18 -348.291933 2.9388 BFGS: 66 18:26:18 -348.734816 2.9136 BFGS: 67 18:26:18 -349.173966 2.8886 BFGS: 68 18:26:18 -349.609413 2.8637 BFGS: 69 18:26:18 -350.041187 2.8389 BFGS: 70 18:26:18 -350.469314 2.8143 BFGS: 71 18:26:18 -350.893819 2.7898 BFGS: 72 18:26:18 -351.314725 2.7654 BFGS: 73 18:26:18 -351.732055 2.7412 BFGS: 74 18:26:18 -352.145829 2.7171 BFGS: 75 18:26:18 -352.556066 2.6931 BFGS: 76 18:26:18 -352.962785 2.6692 BFGS: 77 18:26:18 -353.366003 2.6455 BFGS: 78 18:26:19 -353.765737 2.6219 BFGS: 79 18:26:19 -354.162004 2.5983 BFGS: 80 18:26:19 -354.554819 2.5749 BFGS: 81 18:26:19 -354.944196 2.5517 BFGS: 82 18:26:19 -355.330150 2.5285 BFGS: 83 18:26:19 -355.712695 2.5054 BFGS: 84 18:26:19 -356.091845 2.4825 BFGS: 85 18:26:19 -356.467614 2.4596 BFGS: 86 18:26:19 -356.840013 2.4369 BFGS: 87 18:26:19 -357.209057 2.4142 BFGS: 88 18:26:19 -357.574757 2.3917 BFGS: 89 18:26:19 -357.937126 2.3693 BFGS: 90 18:26:19 -358.296178 2.3469 BFGS: 91 18:26:19 -358.651923 2.3247 BFGS: 92 18:26:19 -359.004374 2.3026 BFGS: 93 18:26:19 -359.353543 2.2805 BFGS: 94 18:26:19 -359.699443 2.2586 BFGS: 95 18:26:19 -360.042084 2.2367 BFGS: 96 18:26:19 -360.381480 2.2150 BFGS: 97 18:26:19 -360.717642 2.1934 BFGS: 98 18:26:20 -361.050581 2.1718 BFGS: 99 18:26:20 -361.380311 2.1503 BFGS: 100 18:26:20 -361.706841 2.1290 BFGS: 101 18:26:20 -362.030186 2.1077 BFGS: 102 18:26:20 -362.350356 2.0865 BFGS: 103 18:26:20 -362.667363 2.0654 BFGS: 104 18:26:20 -362.981219 2.0444 BFGS: 105 18:26:20 -363.291936 2.0235 BFGS: 106 18:26:20 -363.599526 2.0027 BFGS: 107 18:26:20 -363.904001 1.9820 BFGS: 108 18:26:20 -364.205373 1.9613 BFGS: 109 18:26:20 -364.503654 1.9408 BFGS: 110 18:26:20 -364.798856 1.9203 BFGS: 111 18:26:20 -365.090991 1.8999 BFGS: 112 18:26:20 -365.380071 1.8796 BFGS: 113 18:26:20 -365.666108 1.8594 BFGS: 114 18:26:20 -365.949114 1.8393 BFGS: 115 18:26:20 -366.229102 1.8193 BFGS: 116 18:26:20 -366.506083 1.7993 BFGS: 117 18:26:20 -366.780069 1.7795 BFGS: 118 18:26:21 -367.051074 1.7597 BFGS: 119 18:26:21 -367.319108 1.7400 BFGS: 120 18:26:21 -367.584185 1.7204 BFGS: 121 18:26:21 -367.846316 1.7009 BFGS: 122 18:26:21 -368.105514 1.6814 BFGS: 123 18:26:21 -368.361791 1.6621 BFGS: 124 18:26:21 -368.615159 1.6428 BFGS: 125 18:26:21 -368.865631 1.6236 BFGS: 126 18:26:21 -369.113219 1.6045 BFGS: 127 18:26:21 -369.357935 1.5855 BFGS: 128 18:26:21 -369.599793 1.5666 BFGS: 129 18:26:21 -369.838803 1.5477 BFGS: 130 18:26:21 -370.074979 1.5289 BFGS: 131 18:26:21 -370.308332 1.5102 BFGS: 132 18:26:21 -370.538876 1.4916 BFGS: 133 18:26:21 -370.766623 1.4731 BFGS: 134 18:26:21 -370.991586 1.4546 BFGS: 135 18:26:21 -371.213776 1.4362 BFGS: 136 18:26:21 -371.433207 1.4179 BFGS: 137 18:26:21 -371.649890 1.3997 BFGS: 138 18:26:22 -371.863839 1.3816 BFGS: 139 18:26:22 -372.075066 1.3635 BFGS: 140 18:26:22 -372.283583 1.3455 BFGS: 141 18:26:22 -372.489404 1.3277 BFGS: 142 18:26:22 -372.692540 1.3098 BFGS: 143 18:26:22 -372.893005 1.2921 BFGS: 144 18:26:22 -373.090811 1.2744 BFGS: 145 18:26:22 -373.285971 1.2569 BFGS: 146 18:26:22 -373.478498 1.2394 BFGS: 147 18:26:22 -373.668404 1.2219 BFGS: 148 18:26:22 -373.855701 1.2046 BFGS: 149 18:26:22 -374.040404 1.1873 BFGS: 150 18:26:22 -374.222524 1.1701 BFGS: 151 18:26:22 -374.402075 1.1530 BFGS: 152 18:26:22 -374.579070 1.1360 BFGS: 153 18:26:22 -374.753520 1.1191 BFGS: 154 18:26:22 -374.925440 1.1022 BFGS: 155 18:26:22 -375.094842 1.0854 BFGS: 156 18:26:22 -375.261739 1.0687 BFGS: 157 18:26:23 -375.426144 1.0520 BFGS: 158 18:26:23 -375.588070 1.0355 BFGS: 159 18:26:23 -375.747531 1.0190 BFGS: 160 18:26:23 -375.904539 1.0026 BFGS: 161 18:26:23 -376.059108 0.9862 BFGS: 162 18:26:23 -376.211250 0.9700 BFGS: 163 18:26:23 -376.360979 0.9538 BFGS: 164 18:26:23 -376.508308 0.9377 BFGS: 165 18:26:23 -376.653251 0.9217 BFGS: 166 18:26:23 -376.795820 0.9058 BFGS: 167 18:26:23 -376.936029 0.8899 BFGS: 168 18:26:23 -377.073891 0.8741 BFGS: 169 18:26:23 -377.209420 0.8584 BFGS: 170 18:26:23 -377.342629 0.8428 BFGS: 171 18:26:23 -377.473532 0.8272 BFGS: 172 18:26:23 -377.602143 0.8117 BFGS: 173 18:26:23 -377.728475 0.7963 BFGS: 174 18:26:23 -377.852542 0.7810 BFGS: 175 18:26:23 -377.974358 0.7658 BFGS: 176 18:26:24 -378.093938 0.7506 BFGS: 177 18:26:24 -378.211296 0.7355 BFGS: 178 18:26:24 -378.326446 0.7205 BFGS: 179 18:26:24 -378.439402 0.7056 BFGS: 180 18:26:24 -378.550180 0.6907 BFGS: 181 18:26:24 -378.658794 0.6759 BFGS: 182 18:26:24 -378.765259 0.6612 BFGS: 183 18:26:24 -378.869590 0.6466 BFGS: 184 18:26:24 -378.971803 0.6321 BFGS: 185 18:26:24 -379.071913 0.6176 BFGS: 186 18:26:24 -379.169937 0.6032 BFGS: 187 18:26:24 -379.265889 0.5889 BFGS: 188 18:26:24 -379.359787 0.5747 BFGS: 189 18:26:24 -379.451646 0.5605 BFGS: 190 18:26:24 -379.541484 0.5465 BFGS: 191 18:26:24 -379.629317 0.5325 BFGS: 192 18:26:24 -379.715164 0.5186 BFGS: 193 18:26:24 -379.799041 0.5048 BFGS: 194 18:26:25 -379.880966 0.4910 BFGS: 195 18:26:25 -379.960958 0.4774 BFGS: 196 18:26:25 -380.039036 0.4638 BFGS: 197 18:26:25 -380.115218 0.4503 BFGS: 198 18:26:25 -380.189524 0.4369 BFGS: 199 18:26:25 -380.261974 0.4236 BFGS: 200 18:26:25 -380.332588 0.4103 BFGS: 201 18:26:25 -380.401388 0.3972 BFGS: 202 18:26:25 -380.468394 0.3841 BFGS: 203 18:26:25 -380.533628 0.3711 BFGS: 204 18:26:25 -380.597113 0.3582 BFGS: 205 18:26:25 -380.658872 0.3454 BFGS: 206 18:26:25 -380.718929 0.3327 BFGS: 207 18:26:25 -380.777307 0.3200 BFGS: 208 18:26:25 -380.834043 0.3075 BFGS: 209 18:26:25 -380.889165 0.2950 BFGS: 210 18:26:25 -380.942704 0.2827 BFGS: 211 18:26:25 -380.994688 0.2704 BFGS: 212 18:26:25 -381.045146 0.2583 BFGS: 213 18:26:26 -381.094108 0.2462 BFGS: 214 18:26:26 -381.141603 0.2342 BFGS: 215 18:26:26 -381.187662 0.2224 BFGS: 216 18:26:26 -381.232315 0.2106 BFGS: 217 18:26:26 -381.275595 0.1989 BFGS: 218 18:26:26 -381.317531 0.1874 BFGS: 219 18:26:26 -381.358156 0.1759 BFGS: 220 18:26:26 -381.397504 0.1645 BFGS: 221 18:26:26 -381.435607 0.1533 BFGS: 222 18:26:26 -381.472498 0.1422 BFGS: 223 18:26:26 -381.508213 0.1311 BFGS: 224 18:26:26 -381.542785 0.1202 BFGS: 225 18:26:26 -381.576250 0.1115 BFGS: 226 18:26:26 -381.608645 0.1121 BFGS: 227 18:26:26 -381.640004 0.1127 BFGS: 228 18:26:26 -381.670365 0.1133 BFGS: 229 18:26:26 -381.699764 0.1140 BFGS: 230 18:26:26 -381.728239 0.1148 BFGS: 231 18:26:27 -381.755825 0.1155 BFGS: 232 18:26:27 -381.782560 0.1163 BFGS: 233 18:26:27 -381.808480 0.1171 BFGS: 234 18:26:27 -381.833591 0.1176 BFGS: 235 18:26:27 -381.857815 0.1171 BFGS: 236 18:26:27 -381.880958 0.1152 BFGS: 237 18:26:27 -381.902704 0.1113 BFGS: 238 18:26:27 -381.922600 0.1045 BFGS: 239 18:26:27 -381.940034 0.0942 BFGS: 240 18:26:27 -381.954203 0.0792 BFGS: 241 18:26:27 -381.964024 0.0579 BFGS: 242 18:26:27 -381.967904 0.0531 BFGS: 243 18:26:27 -381.969136 0.0509 BFGS: 244 18:26:27 -381.976137 0.0382 BFGS: 245 18:26:27 -381.981525 0.0251 BFGS: 246 18:26:27 -381.984720 0.0146 BFGS: 247 18:26:27 -381.985577 0.0119 BFGS: 248 18:26:27 -381.985609 0.0112 BFGS: 249 18:26:28 -381.985855 0.0003 BFGS: 250 18:26:28 -381.985855 0.0000 BFGS: 251 18:26:28 -381.985855 0.0000 BFGS: 252 18:26:28 -381.985855 0.0000 BFGS: 253 18:26:28 -381.985855 0.0000 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