element(s): ['H', 'W'] AFLOW prototype label: A6B_mC28_12_6i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4724', '0.28922692', '0.86984836', '142.8735', '0.51808071', '0.057376229', '0.87180073', '0.44103312', '0.47705716', '0.67103838', '0.2923442', '0.27226491', '0.90858876', '0.66684493', '0.83920808', '0.0020280618', '0.86521011', '0.22472465'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W'] representative atom coordinates = [[0.51808071 0. 0.05737623] [0.87180073 0. 0.44103312] [0.47705716 0. 0.67103838] [0.2923442 0. 0.27226491] [0.90858876 0. 0.66684493] [0.83920808 0. 0.00202806] [0.86521011 0. 0.22472465]] spacegroup = 12 cell = [[10.4724, 0, 0], [0, 3.0289, 0], [-7.2629688228339, 0, 5.4982226435952]] ========================================= Step Time Energy fmax BFGS: 0 17:00:07 1.608872 6.2044 BFGS: 1 17:00:07 -0.642421 3.1691 BFGS: 2 17:00:07 -2.364180 2.6280 BFGS: 3 17:00:07 -3.485083 2.1636 BFGS: 4 17:00:07 -4.336345 1.7338 BFGS: 5 17:00:07 -5.021406 1.3396 BFGS: 6 17:00:07 -5.593371 1.1492 BFGS: 7 17:00:07 -6.081242 1.1164 BFGS: 8 17:00:07 -6.508900 1.0906 BFGS: 9 17:00:07 -6.881234 1.0684 BFGS: 10 17:00:07 -7.204186 1.0611 BFGS: 11 17:00:07 -7.389572 1.1042 BFGS: 12 17:00:07 -7.546208 1.1127 BFGS: 13 17:00:07 -7.693581 1.0857 BFGS: 14 17:00:07 -7.821868 1.0621 BFGS: 15 17:00:07 -7.938555 1.0467 BFGS: 16 17:00:07 -8.048978 1.0372 BFGS: 17 17:00:07 -8.156072 1.0313 BFGS: 18 17:00:07 -8.261851 1.0279 BFGS: 19 17:00:07 -8.367411 1.0259 BFGS: 20 17:00:08 -8.473086 1.0241 BFGS: 21 17:00:08 -8.579064 1.0223 BFGS: 22 17:00:08 -8.685376 1.0204 BFGS: 23 17:00:08 -8.792033 1.0181 BFGS: 24 17:00:08 -8.898989 1.0153 BFGS: 25 17:00:08 -9.006182 1.0120 BFGS: 26 17:00:08 -9.113535 1.0082 BFGS: 27 17:00:08 -9.220965 1.0038 BFGS: 28 17:00:08 -9.328378 0.9987 BFGS: 29 17:00:08 -9.435674 0.9929 BFGS: 30 17:00:08 -9.542749 0.9868 BFGS: 31 17:00:08 -9.649478 0.9803 BFGS: 32 17:00:08 -9.755770 0.9735 BFGS: 33 17:00:08 -9.861537 0.9662 BFGS: 34 17:00:08 -9.966693 0.9586 BFGS: 35 17:00:08 -10.071154 0.9505 BFGS: 36 17:00:08 -10.174840 0.9420 BFGS: 37 17:00:08 -10.277675 0.9330 BFGS: 38 17:00:08 -10.379586 0.9235 BFGS: 39 17:00:08 -10.480507 0.9135 BFGS: 40 17:00:08 -10.580373 0.9031 BFGS: 41 17:00:08 -10.679135 0.8924 BFGS: 42 17:00:08 -10.776701 0.8817 BFGS: 43 17:00:08 -10.873063 0.8709 BFGS: 44 17:00:08 -10.968239 0.8601 BFGS: 45 17:00:08 -11.062245 0.8492 BFGS: 46 17:00:08 -11.155111 0.8382 BFGS: 47 17:00:08 -11.246876 0.8272 BFGS: 48 17:00:08 -11.337578 0.8161 BFGS: 49 17:00:08 -11.427254 0.8049 BFGS: 50 17:00:08 -11.515939 0.7937 BFGS: 51 17:00:08 -11.603662 0.7824 BFGS: 52 17:00:08 -11.690451 0.7711 BFGS: 53 17:00:08 -11.776326 0.7598 BFGS: 54 17:00:08 -11.861329 0.7490 BFGS: 55 17:00:08 -11.945414 0.7391 BFGS: 56 17:00:08 -12.028588 0.7302 BFGS: 57 17:00:08 -12.110872 0.7222 BFGS: 58 17:00:08 -12.192273 0.7150 BFGS: 59 17:00:08 -12.272807 0.7079 BFGS: 60 17:00:08 -12.352539 0.7009 BFGS: 61 17:00:08 -12.431480 0.6939 BFGS: 62 17:00:08 -12.509643 0.6871 BFGS: 63 17:00:08 -12.587042 0.6803 BFGS: 64 17:00:09 -12.663687 0.6736 BFGS: 65 17:00:09 -12.739588 0.6669 BFGS: 66 17:00:09 -12.814755 0.6603 BFGS: 67 17:00:09 -12.889199 0.6538 BFGS: 68 17:00:09 -12.962927 0.6474 BFGS: 69 17:00:09 -13.035949 0.6410 BFGS: 70 17:00:09 -13.108275 0.6366 BFGS: 71 17:00:09 -13.179910 0.6361 BFGS: 72 17:00:09 -13.250860 0.6351 BFGS: 73 17:00:09 -13.321132 0.6335 BFGS: 74 17:00:10 -13.390734 0.6315 BFGS: 75 17:00:10 -13.459673 0.6290 BFGS: 76 17:00:10 -13.527957 0.6261 BFGS: 77 17:00:10 -13.595594 0.6228 BFGS: 78 17:00:10 -13.662602 0.6192 BFGS: 79 17:00:10 -13.728974 0.6153 BFGS: 80 17:00:10 -13.794709 0.6112 BFGS: 81 17:00:10 -13.859814 0.6070 BFGS: 82 17:00:11 -13.924289 0.6027 BFGS: 83 17:00:11 -13.988138 0.5983 BFGS: 84 17:00:11 -14.051370 0.5939 BFGS: 85 17:00:11 -14.113999 0.5896 BFGS: 86 17:00:11 -14.176043 0.5854 BFGS: 87 17:00:11 -14.237524 0.5813 BFGS: 88 17:00:11 -14.298470 0.5774 BFGS: 89 17:00:11 -14.358915 0.5737 BFGS: 90 17:00:11 -14.418860 0.5702 BFGS: 91 17:00:11 -14.478367 0.5668 BFGS: 92 17:00:11 -14.537474 0.5641 BFGS: 93 17:00:11 -14.596199 0.5635 BFGS: 94 17:00:11 -14.654553 0.5622 BFGS: 95 17:00:11 -14.712535 0.5604 BFGS: 96 17:00:11 -14.770145 0.5579 BFGS: 97 17:00:11 -14.827371 0.5547 BFGS: 98 17:00:12 -14.884204 0.5509 BFGS: 99 17:00:12 -14.940630 0.5464 BFGS: 100 17:00:12 -14.996644 0.5414 BFGS: 101 17:00:12 -15.052239 0.5362 BFGS: 102 17:00:12 -15.107388 0.5309 BFGS: 103 17:00:12 -15.162076 0.5255 BFGS: 104 17:00:12 -15.216287 0.5200 BFGS: 105 17:00:12 -15.270009 0.5143 BFGS: 106 17:00:12 -15.323231 0.5084 BFGS: 107 17:00:12 -15.375950 0.5024 BFGS: 108 17:00:12 -15.428164 0.4963 BFGS: 109 17:00:12 -15.479870 0.4900 BFGS: 110 17:00:12 -15.531069 0.4836 BFGS: 111 17:00:12 -15.581762 0.4771 BFGS: 112 17:00:12 -15.631953 0.4704 BFGS: 113 17:00:12 -15.681648 0.4636 BFGS: 114 17:00:12 -15.730853 0.4566 BFGS: 115 17:00:12 -15.779578 0.4495 BFGS: 116 17:00:12 -15.827843 0.4425 BFGS: 117 17:00:12 -15.875690 0.4365 BFGS: 118 17:00:12 -15.923074 0.4314 BFGS: 119 17:00:13 -15.969960 0.4273 BFGS: 120 17:00:13 -16.016294 0.4233 BFGS: 121 17:00:13 -16.062091 0.4193 BFGS: 122 17:00:13 -16.107371 0.4153 BFGS: 123 17:00:13 -16.152150 0.4113 BFGS: 124 17:00:13 -16.196406 0.4073 BFGS: 125 17:00:13 -16.240143 0.4034 BFGS: 126 17:00:13 -16.283377 0.3995 BFGS: 127 17:00:13 -16.326128 0.3955 BFGS: 128 17:00:13 -16.368413 0.3916 BFGS: 129 17:00:13 -16.410252 0.3877 BFGS: 130 17:00:13 -16.451663 0.3839 BFGS: 131 17:00:13 -16.492652 0.3800 BFGS: 132 17:00:13 -16.533217 0.3762 BFGS: 133 17:00:13 -16.573360 0.3723 BFGS: 134 17:00:13 -16.613080 0.3686 BFGS: 135 17:00:13 -16.652379 0.3648 BFGS: 136 17:00:13 -16.691259 0.3610 BFGS: 137 17:00:13 -16.729722 0.3573 BFGS: 138 17:00:13 -16.767768 0.3536 BFGS: 139 17:00:13 -16.805397 0.3500 BFGS: 140 17:00:13 -16.842605 0.3464 BFGS: 141 17:00:13 -16.879390 0.3428 BFGS: 142 17:00:13 -16.915751 0.3392 BFGS: 143 17:00:13 -16.951685 0.3356 BFGS: 144 17:00:13 -16.987191 0.3325 BFGS: 145 17:00:13 -17.022268 0.3327 BFGS: 146 17:00:13 -17.056915 0.3329 BFGS: 147 17:00:13 -17.091133 0.3331 BFGS: 148 17:00:13 -17.124921 0.3332 BFGS: 149 17:00:13 -17.158281 0.3332 BFGS: 150 17:00:13 -17.191215 0.3332 BFGS: 151 17:00:13 -17.223725 0.3331 BFGS: 152 17:00:13 -17.255813 0.3329 BFGS: 153 17:00:14 -17.287479 0.3326 BFGS: 154 17:00:14 -17.318723 0.3323 BFGS: 155 17:00:14 -17.349547 0.3318 BFGS: 156 17:00:14 -17.379947 0.3313 BFGS: 157 17:00:14 -17.409921 0.3307 BFGS: 158 17:00:14 -17.439467 0.3299 BFGS: 159 17:00:14 -17.468583 0.3291 BFGS: 160 17:00:14 -17.497269 0.3281 BFGS: 161 17:00:14 -17.525526 0.3270 BFGS: 162 17:00:14 -17.553360 0.3258 BFGS: 163 17:00:14 -17.580782 0.3245 BFGS: 164 17:00:14 -17.607800 0.3231 BFGS: 165 17:00:14 -17.634426 0.3215 BFGS: 166 17:00:14 -17.660671 0.3198 BFGS: 167 17:00:14 -17.686545 0.3180 BFGS: 168 17:00:14 -17.712062 0.3161 BFGS: 169 17:00:15 -17.737232 0.3141 BFGS: 170 17:00:15 -17.762069 0.3119 BFGS: 171 17:00:15 -17.786584 0.3097 BFGS: 172 17:00:15 -17.810791 0.3084 BFGS: 173 17:00:15 -17.834702 0.3125 BFGS: 174 17:00:15 -17.858330 0.3163 BFGS: 175 17:00:15 -17.881688 0.3199 BFGS: 176 17:00:15 -17.904788 0.3232 BFGS: 177 17:00:15 -17.927643 0.3262 BFGS: 178 17:00:15 -17.950261 0.3289 BFGS: 179 17:00:15 -17.972650 0.3313 BFGS: 180 17:00:15 -17.994818 0.3334 BFGS: 181 17:00:15 -18.016770 0.3352 BFGS: 182 17:00:15 -18.038514 0.3367 BFGS: 183 17:00:15 -18.060057 0.3378 BFGS: 184 17:00:16 -18.081406 0.3387 BFGS: 185 17:00:16 -18.102568 0.3392 BFGS: 186 17:00:16 -18.123548 0.3394 BFGS: 187 17:00:16 -18.144352 0.3392 BFGS: 188 17:00:16 -18.164986 0.3387 BFGS: 189 17:00:16 -18.185456 0.3378 BFGS: 190 17:00:16 -18.205771 0.3367 BFGS: 191 17:00:16 -18.225954 0.3357 BFGS: 192 17:00:16 -18.246025 0.3351 BFGS: 193 17:00:16 -18.266001 0.3350 BFGS: 194 17:00:16 -18.285902 0.3355 BFGS: 195 17:00:16 -18.305738 0.3364 BFGS: 196 17:00:16 -18.325513 0.3374 BFGS: 197 17:00:16 -18.345227 0.3382 BFGS: 198 17:00:16 -18.364882 0.3389 BFGS: 199 17:00:17 -18.384481 0.3392 BFGS: 200 17:00:17 -18.404024 0.3394 BFGS: 201 17:00:17 -18.423511 0.3392 BFGS: 202 17:00:17 -18.442942 0.3389 BFGS: 203 17:00:17 -18.462319 0.3383 BFGS: 204 17:00:17 -18.481640 0.3374 BFGS: 205 17:00:17 -18.500904 0.3364 BFGS: 206 17:00:17 -18.520112 0.3350 BFGS: 207 17:00:17 -18.539262 0.3335 BFGS: 208 17:00:17 -18.558353 0.3317 BFGS: 209 17:00:17 -18.577384 0.3296 BFGS: 210 17:00:17 -18.596354 0.3273 BFGS: 211 17:00:17 -18.615261 0.3248 BFGS: 212 17:00:17 -18.634101 0.3220 BFGS: 213 17:00:17 -18.652874 0.3190 BFGS: 214 17:00:17 -18.671576 0.3157 BFGS: 215 17:00:17 -18.690204 0.3122 BFGS: 216 17:00:17 -18.708754 0.3085 BFGS: 217 17:00:17 -18.727223 0.3045 BFGS: 218 17:00:17 -18.745607 0.3004 BFGS: 219 17:00:17 -18.763904 0.2960 BFGS: 220 17:00:17 -18.782108 0.2914 BFGS: 221 17:00:17 -18.800218 0.2866 BFGS: 222 17:00:17 -18.818229 0.2815 BFGS: 223 17:00:17 -18.836137 0.2763 BFGS: 224 17:00:17 -18.853939 0.2708 BFGS: 225 17:00:18 -18.871632 0.2651 BFGS: 226 17:00:18 -18.889210 0.2592 BFGS: 227 17:00:18 -18.906666 0.2531 BFGS: 228 17:00:18 -18.923987 0.2468 BFGS: 229 17:00:18 -18.941161 0.2404 BFGS: 230 17:00:18 -18.958177 0.2372 BFGS: 231 17:00:18 -18.975022 0.2388 BFGS: 232 17:00:18 -18.991683 0.2405 BFGS: 233 17:00:18 -19.008149 0.2423 BFGS: 234 17:00:18 -19.024409 0.2440 BFGS: 235 17:00:18 -19.040450 0.2458 BFGS: 236 17:00:18 -19.056261 0.2477 BFGS: 237 17:00:18 -19.071833 0.2496 BFGS: 238 17:00:18 -19.087156 0.2515 BFGS: 239 17:00:18 -19.102220 0.2534 BFGS: 240 17:00:18 -19.117019 0.2554 BFGS: 241 17:00:18 -19.131545 0.2575 BFGS: 242 17:00:18 -19.145793 0.2596 BFGS: 243 17:00:18 -19.159760 0.2617 BFGS: 244 17:00:18 -19.173443 0.2639 BFGS: 245 17:00:18 -19.186843 0.2662 BFGS: 246 17:00:18 -19.199960 0.2685 BFGS: 247 17:00:18 -19.212798 0.2708 BFGS: 248 17:00:18 -19.225364 0.2733 BFGS: 249 17:00:18 -19.237666 0.2758 BFGS: 250 17:00:18 -19.249713 0.2784 BFGS: 251 17:00:18 -19.261521 0.2810 BFGS: 252 17:00:18 -19.273105 0.2838 BFGS: 253 17:00:18 -19.284484 0.2867 BFGS: 254 17:00:18 -19.295677 0.2897 BFGS: 255 17:00:18 -19.306703 0.2928 BFGS: 256 17:00:18 -19.317583 0.2960 BFGS: 257 17:00:18 -19.328333 0.2993 BFGS: 258 17:00:18 -19.338930 0.3027 BFGS: 259 17:00:18 -19.349395 0.3063 BFGS: 260 17:00:18 -19.359790 0.3099 BFGS: 261 17:00:18 -19.370209 0.3138 BFGS: 262 17:00:18 -19.380793 0.3179 BFGS: 263 17:00:18 -19.391775 0.3224 BFGS: 264 17:00:18 -19.403415 0.3274 BFGS: 265 17:00:18 -19.413428 0.3314 BFGS: 266 17:00:18 -19.422625 0.3346 BFGS: 267 17:00:18 -19.431505 0.3376 BFGS: 268 17:00:18 -19.440400 0.3405 BFGS: 269 17:00:18 -19.449501 0.3432 BFGS: 270 17:00:18 -19.458907 0.3459 BFGS: 271 17:00:18 -19.468653 0.3486 BFGS: 272 17:00:18 -19.478739 0.3512 BFGS: 273 17:00:18 -19.489146 0.3538 BFGS: 274 17:00:18 -19.499849 0.3564 BFGS: 275 17:00:18 -19.510815 0.3589 BFGS: 276 17:00:18 -19.522015 0.3613 BFGS: 277 17:00:18 -19.533418 0.3637 BFGS: 278 17:00:18 -19.544995 0.3660 BFGS: 279 17:00:18 -19.556720 0.3683 BFGS: 280 17:00:18 -19.568568 0.3705 BFGS: 281 17:00:18 -19.580515 0.3726 BFGS: 282 17:00:18 -19.592541 0.3747 BFGS: 283 17:00:18 -19.604629 0.3768 BFGS: 284 17:00:18 -19.616765 0.3787 BFGS: 285 17:00:18 -19.628934 0.3806 BFGS: 286 17:00:18 -19.641128 0.3825 BFGS: 287 17:00:18 -19.653330 0.3843 BFGS: 288 17:00:18 -19.665534 0.3859 BFGS: 289 17:00:18 -19.677734 0.3873 BFGS: 290 17:00:18 -19.689937 0.3887 BFGS: 291 17:00:19 -19.702139 0.3899 BFGS: 292 17:00:19 -19.714359 0.3911 BFGS: 293 17:00:19 -19.726595 0.3922 BFGS: 294 17:00:19 -19.738878 0.3931 BFGS: 295 17:00:19 -19.751198 0.3940 BFGS: 296 17:00:19 -19.763610 0.3947 BFGS: 297 17:00:19 -19.776077 0.3956 BFGS: 298 17:00:19 -19.788694 0.3961 BFGS: 299 17:00:19 -19.801363 0.3970 BFGS: 300 17:00:19 -19.814272 0.3970 BFGS: 301 17:00:19 -19.827172 0.3983 BFGS: 302 17:00:19 -19.840469 0.3975 BFGS: 303 17:00:19 -19.853589 0.3994 BFGS: 304 17:00:19 -19.867311 0.3978 BFGS: 305 17:00:19 -19.880731 0.3998 BFGS: 306 17:00:19 -19.894748 0.3985 BFGS: 307 17:00:19 -19.908646 0.3996 BFGS: 308 17:00:19 -19.922969 0.3990 BFGS: 309 17:00:19 -19.937362 0.3995 BFGS: 310 17:00:19 -19.952075 0.3991 BFGS: 311 17:00:19 -19.966943 0.3990 BFGS: 312 17:00:19 -19.982100 0.3982 BFGS: 313 17:00:19 -19.997481 0.3975 BFGS: 314 17:00:19 -20.013161 0.3963 BFGS: 315 17:00:19 -20.029109 0.3950 BFGS: 316 17:00:19 -20.045374 0.3934 BFGS: 317 17:00:19 -20.061935 0.3916 BFGS: 318 17:00:19 -20.078831 0.3895 BFGS: 319 17:00:19 -20.096047 0.3873 BFGS: 320 17:00:19 -20.113613 0.3850 BFGS: 321 17:00:19 -20.131495 0.3828 BFGS: 322 17:00:19 -20.149697 0.3806 BFGS: 323 17:00:19 -20.168190 0.3784 BFGS: 324 17:00:19 -20.186981 0.3762 BFGS: 325 17:00:19 -20.206042 0.3740 BFGS: 326 17:00:19 -20.225385 0.3717 BFGS: 327 17:00:19 -20.244977 0.3695 BFGS: 328 17:00:19 -20.264842 0.3672 BFGS: 329 17:00:19 -20.284936 0.3650 BFGS: 330 17:00:19 -20.305297 0.3627 BFGS: 331 17:00:20 -20.325861 0.3605 BFGS: 332 17:00:20 -20.346698 0.3580 BFGS: 333 17:00:20 -20.367700 0.3559 BFGS: 334 17:00:20 -20.389004 0.3533 BFGS: 335 17:00:20 -20.410401 0.3580 BFGS: 336 17:00:20 -20.432181 0.3594 BFGS: 337 17:00:20 -20.453902 0.3675 BFGS: 338 17:00:20 -20.476189 0.3669 BFGS: 339 17:00:20 -20.498155 0.3773 BFGS: 340 17:00:20 -20.520880 0.3739 BFGS: 341 17:00:20 -20.543198 0.3824 BFGS: 342 17:00:20 -20.566166 0.3804 BFGS: 343 17:00:20 -20.588953 0.3864 BFGS: 344 17:00:20 -20.612168 0.3864 BFGS: 345 17:00:20 -20.635378 0.3914 BFGS: 346 17:00:20 -20.658889 0.3920 BFGS: 347 17:00:20 -20.682471 0.3969 BFGS: 348 17:00:20 -20.706291 0.3983 BFGS: 349 17:00:20 -20.730212 0.4023 BFGS: 350 17:00:20 -20.754339 0.4040 BFGS: 351 17:00:20 -20.778577 0.4074 BFGS: 352 17:00:20 -20.803003 0.4091 BFGS: 353 17:00:20 -20.827539 0.4122 BFGS: 354 17:00:20 -20.852253 0.4137 BFGS: 355 17:00:20 -20.877074 0.4166 BFGS: 356 17:00:20 -20.902068 0.4178 BFGS: 357 17:00:20 -20.927159 0.4205 BFGS: 358 17:00:20 -20.952423 0.4213 BFGS: 359 17:00:20 -20.977767 0.4241 BFGS: 360 17:00:20 -21.003286 0.4242 BFGS: 361 17:00:20 -21.028853 0.4273 BFGS: 362 17:00:20 -21.054611 0.4264 BFGS: 363 17:00:20 -21.080360 0.4303 BFGS: 364 17:00:21 -21.105949 0.4277 BFGS: 365 17:00:21 -21.131135 0.4336 BFGS: 366 17:00:21 -21.156281 0.4281 BFGS: 367 17:00:21 -21.180953 0.4381 BFGS: 368 17:00:21 -21.205765 0.4280 BFGS: 369 17:00:21 -21.230012 0.4428 BFGS: 370 17:00:21 -21.254549 0.4310 BFGS: 371 17:00:21 -21.278582 0.4445 BFGS: 372 17:00:21 -21.302845 0.4380 BFGS: 373 17:00:21 -21.326824 0.4465 BFGS: 374 17:00:21 -21.350927 0.4450 BFGS: 375 17:00:21 -21.374921 0.4507 BFGS: 376 17:00:21 -21.399006 0.4519 BFGS: 377 17:00:21 -21.423091 0.4567 BFGS: 378 17:00:21 -21.447255 0.4594 BFGS: 379 17:00:21 -21.471145 0.4641 BFGS: 380 17:00:21 -21.494883 0.4687 BFGS: 381 17:00:21 -21.518455 0.4728 BFGS: 382 17:00:21 -21.541853 0.4766 BFGS: 383 17:00:21 -21.565081 0.4799 BFGS: 384 17:00:21 -21.588139 0.4829 BFGS: 385 17:00:21 -21.611035 0.4855 BFGS: 386 17:00:21 -21.633778 0.4878 BFGS: 387 17:00:21 -21.656378 0.4896 BFGS: 388 17:00:21 -21.678838 0.4912 BFGS: 389 17:00:21 -21.701163 0.4928 BFGS: 390 17:00:21 -21.723381 0.4946 BFGS: 391 17:00:21 -21.745510 0.4965 BFGS: 392 17:00:21 -21.767569 0.4984 BFGS: 393 17:00:21 -21.789573 0.5006 BFGS: 394 17:00:21 -21.811535 0.5029 BFGS: 395 17:00:21 -21.833467 0.5054 BFGS: 396 17:00:21 -21.855379 0.5080 BFGS: 397 17:00:21 -21.877278 0.5108 BFGS: 398 17:00:22 -21.899199 0.5127 BFGS: 399 17:00:22 -21.921170 0.5140 BFGS: 400 17:00:22 -21.943242 0.5144 BFGS: 401 17:00:22 -21.965452 0.5143 BFGS: 402 17:00:22 -21.987840 0.5134 BFGS: 403 17:00:22 -22.010436 0.5119 BFGS: 404 17:00:22 -22.033278 0.5096 BFGS: 405 17:00:22 -22.056389 0.5069 BFGS: 406 17:00:22 -22.079802 0.5033 BFGS: 407 17:00:22 -22.103536 0.4992 BFGS: 408 17:00:22 -22.127627 0.4945 BFGS: 409 17:00:22 -22.152015 0.4907 BFGS: 410 17:00:22 -22.176699 0.4860 BFGS: 411 17:00:22 -22.201268 0.4827 BFGS: 412 17:00:22 -22.225401 0.4781 BFGS: 413 17:00:22 -22.249104 0.4755 BFGS: 414 17:00:22 -22.272435 0.4706 BFGS: 415 17:00:22 -22.295377 0.4689 BFGS: 416 17:00:22 -22.318001 0.4632 BFGS: 417 17:00:22 -22.340261 0.4629 BFGS: 418 17:00:22 -22.362259 0.4555 BFGS: 419 17:00:22 -22.383894 0.4579 BFGS: 420 17:00:22 -22.405331 0.4471 BFGS: 421 17:00:22 -22.426383 0.4540 BFGS: 422 17:00:22 -22.447316 0.4382 BFGS: 423 17:00:22 -22.467827 0.4497 BFGS: 424 17:00:22 -22.488279 0.4315 BFGS: 425 17:00:22 -22.508319 0.4422 BFGS: 426 17:00:22 -22.528281 0.4279 BFGS: 427 17:00:22 -22.547899 0.4336 BFGS: 428 17:00:22 -22.567390 0.4241 BFGS: 429 17:00:22 -22.586603 0.4259 BFGS: 430 17:00:22 -22.605656 0.4194 BFGS: 431 17:00:22 -22.624472 0.4190 BFGS: 432 17:00:22 -22.643114 0.4141 BFGS: 433 17:00:22 -22.661545 0.4125 BFGS: 434 17:00:22 -22.679802 0.4086 BFGS: 435 17:00:22 -22.697866 0.4066 BFGS: 436 17:00:22 -22.715762 0.4031 BFGS: 437 17:00:22 -22.733480 0.4008 BFGS: 438 17:00:22 -22.751036 0.3977 BFGS: 439 17:00:22 -22.768419 0.3952 BFGS: 440 17:00:22 -22.785623 0.3915 BFGS: 441 17:00:22 -22.802628 0.3880 BFGS: 442 17:00:22 -22.819426 0.3836 BFGS: 443 17:00:22 -22.836001 0.3793 BFGS: 444 17:00:22 -22.852351 0.3744 BFGS: 445 17:00:22 -22.868464 0.3695 BFGS: 446 17:00:23 -22.884339 0.3641 BFGS: 447 17:00:23 -22.899974 0.3588 BFGS: 448 17:00:23 -22.915376 0.3533 BFGS: 449 17:00:23 -22.930548 0.3485 BFGS: 450 17:00:23 -22.945463 0.3416 BFGS: 451 17:00:23 -22.960072 0.3328 BFGS: 452 17:00:23 -22.974346 0.3230 BFGS: 453 17:00:23 -22.988287 0.3124 BFGS: 454 17:00:23 -23.001906 0.3020 BFGS: 455 17:00:23 -23.015231 0.2917 BFGS: 456 17:00:23 -23.028285 0.2822 BFGS: 457 17:00:23 -23.041094 0.2732 BFGS: 458 17:00:23 -23.053678 0.2651 BFGS: 459 17:00:23 -23.066057 0.2576 BFGS: 460 17:00:23 -23.078242 0.2511 BFGS: 461 17:00:23 -23.090248 0.2449 BFGS: 462 17:00:23 -23.102080 0.2396 BFGS: 463 17:00:23 -23.113750 0.2345 BFGS: 464 17:00:23 -23.125259 0.2302 BFGS: 465 17:00:23 -23.136615 0.2260 BFGS: 466 17:00:23 -23.147820 0.2224 BFGS: 467 17:00:23 -23.158880 0.2188 BFGS: 468 17:00:23 -23.169793 0.2158 BFGS: 469 17:00:23 -23.180569 0.2127 BFGS: 470 17:00:23 -23.191202 0.2102 BFGS: 471 17:00:23 -23.201705 0.2073 BFGS: 472 17:00:23 -23.212066 0.2052 BFGS: 473 17:00:23 -23.222303 0.2027 BFGS: 474 17:00:23 -23.232400 0.2009 BFGS: 475 17:00:23 -23.242381 0.1985 BFGS: 476 17:00:23 -23.252221 0.1970 BFGS: 477 17:00:23 -23.261955 0.1948 BFGS: 478 17:00:23 -23.271541 0.1935 BFGS: 479 17:00:23 -23.281037 0.1916 BFGS: 480 17:00:23 -23.290375 0.1902 BFGS: 481 17:00:23 -23.299640 0.1888 BFGS: 482 17:00:23 -23.308738 0.1872 BFGS: 483 17:00:23 -23.317774 0.1863 BFGS: 484 17:00:23 -23.326643 0.1843 BFGS: 485 17:00:23 -23.335450 0.1840 BFGS: 486 17:00:23 -23.344103 0.1819 BFGS: 487 17:00:23 -23.352684 0.1817 BFGS: 488 17:00:23 -23.361128 0.1797 BFGS: 489 17:00:23 -23.369488 0.1795 BFGS: 490 17:00:23 -23.377726 0.1778 BFGS: 491 17:00:23 -23.385874 0.1774 BFGS: 492 17:00:23 -23.393908 0.1760 BFGS: 493 17:00:23 -23.401848 0.1755 BFGS: 494 17:00:23 -23.409682 0.1742 BFGS: 495 17:00:23 -23.417420 0.1736 BFGS: 496 17:00:23 -23.425056 0.1724 BFGS: 497 17:00:23 -23.432598 0.1717 BFGS: 498 17:00:23 -23.440041 0.1706 BFGS: 499 17:00:24 -23.447390 0.1699 BFGS: 500 17:00:24 -23.454643 0.1688 BFGS: 501 17:00:24 -23.461803 0.1680 BFGS: 502 17:00:24 -23.468870 0.1670 BFGS: 503 17:00:24 -23.475845 0.1662 BFGS: 504 17:00:24 -23.482727 0.1653 BFGS: 505 17:00:24 -23.489520 0.1644 BFGS: 506 17:00:24 -23.496222 0.1635 BFGS: 507 17:00:24 -23.502834 0.1627 BFGS: 508 17:00:24 -23.509358 0.1618 BFGS: 509 17:00:24 -23.515794 0.1609 BFGS: 510 17:00:24 -23.522142 0.1600 BFGS: 511 17:00:24 -23.528404 0.1592 BFGS: 512 17:00:24 -23.534579 0.1583 BFGS: 513 17:00:24 -23.540670 0.1575 BFGS: 514 17:00:24 -23.546676 0.1566 BFGS: 515 17:00:24 -23.552597 0.1558 BFGS: 516 17:00:24 -23.558436 0.1549 BFGS: 517 17:00:24 -23.564192 0.1541 BFGS: 518 17:00:24 -23.569867 0.1532 BFGS: 519 17:00:24 -23.575460 0.1524 BFGS: 520 17:00:24 -23.580973 0.1515 BFGS: 521 17:00:24 -23.586406 0.1506 BFGS: 522 17:00:24 -23.591760 0.1497 BFGS: 523 17:00:24 -23.597035 0.1489 BFGS: 524 17:00:24 -23.602233 0.1480 BFGS: 525 17:00:24 -23.607354 0.1471 BFGS: 526 17:00:24 -23.612399 0.1461 BFGS: 527 17:00:24 -23.617368 0.1452 BFGS: 528 17:00:24 -23.622262 0.1443 BFGS: 529 17:00:24 -23.627082 0.1433 BFGS: 530 17:00:24 -23.631828 0.1424 BFGS: 531 17:00:24 -23.636501 0.1414 BFGS: 532 17:00:24 -23.641102 0.1404 BFGS: 533 17:00:24 -23.645632 0.1394 BFGS: 534 17:00:24 -23.650090 0.1384 BFGS: 535 17:00:24 -23.654479 0.1373 BFGS: 536 17:00:24 -23.658797 0.1363 BFGS: 537 17:00:25 -23.663047 0.1352 BFGS: 538 17:00:25 -23.667229 0.1341 BFGS: 539 17:00:25 -23.671343 0.1330 BFGS: 540 17:00:25 -23.675390 0.1319 BFGS: 541 17:00:25 -23.679371 0.1308 BFGS: 542 17:00:25 -23.683286 0.1296 BFGS: 543 17:00:25 -23.687136 0.1285 BFGS: 544 17:00:25 -23.690922 0.1273 BFGS: 545 17:00:25 -23.694645 0.1261 BFGS: 546 17:00:25 -23.698305 0.1248 BFGS: 547 17:00:25 -23.701903 0.1236 BFGS: 548 17:00:25 -23.705439 0.1224 BFGS: 549 17:00:25 -23.708914 0.1211 BFGS: 550 17:00:25 -23.712330 0.1198 BFGS: 551 17:00:25 -23.715686 0.1185 BFGS: 552 17:00:25 -23.718984 0.1171 BFGS: 553 17:00:25 -23.722225 0.1158 BFGS: 554 17:00:25 -23.725408 0.1144 BFGS: 555 17:00:25 -23.728535 0.1131 BFGS: 556 17:00:25 -23.731607 0.1116 BFGS: 557 17:00:25 -23.734624 0.1103 BFGS: 558 17:00:25 -23.737588 0.1088 BFGS: 559 17:00:25 -23.740498 0.1074 BFGS: 560 17:00:25 -23.743356 0.1058 BFGS: 561 17:00:25 -23.746161 0.1044 BFGS: 562 17:00:25 -23.748914 0.1028 BFGS: 563 17:00:25 -23.751615 0.1014 BFGS: 564 17:00:25 -23.754264 0.0998 BFGS: 565 17:00:25 -23.756862 0.0983 BFGS: 566 17:00:25 -23.759410 0.0966 BFGS: 567 17:00:25 -23.761907 0.0952 BFGS: 568 17:00:25 -23.764354 0.0935 BFGS: 569 17:00:25 -23.766751 0.0921 BFGS: 570 17:00:25 -23.769099 0.0903 BFGS: 571 17:00:25 -23.771397 0.0889 BFGS: 572 17:00:25 -23.773647 0.0871 BFGS: 573 17:00:25 -23.775848 0.0857 BFGS: 574 17:00:25 -23.778002 0.0838 BFGS: 575 17:00:25 -23.780108 0.0825 BFGS: 576 17:00:25 -23.782166 0.0806 BFGS: 577 17:00:25 -23.784178 0.0794 BFGS: 578 17:00:25 -23.786142 0.0772 BFGS: 579 17:00:25 -23.788061 0.0762 BFGS: 580 17:00:25 -23.789934 0.0739 BFGS: 581 17:00:25 -23.791762 0.0731 BFGS: 582 17:00:26 -23.793544 0.0705 BFGS: 583 17:00:26 -23.795282 0.0700 BFGS: 584 17:00:26 -23.796976 0.0670 BFGS: 585 17:00:26 -23.798626 0.0669 BFGS: 586 17:00:26 -23.800233 0.0634 BFGS: 587 17:00:26 -23.801797 0.0640 BFGS: 588 17:00:26 -23.803318 0.0598 BFGS: 589 17:00:26 -23.804798 0.0612 BFGS: 590 17:00:26 -23.806235 0.0561 BFGS: 591 17:00:26 -23.807632 0.0584 BFGS: 592 17:00:26 -23.808988 0.0525 BFGS: 593 17:00:26 -23.810305 0.0555 BFGS: 594 17:00:26 -23.811581 0.0491 BFGS: 595 17:00:26 -23.812819 0.0523 BFGS: 596 17:00:26 -23.814017 0.0462 BFGS: 597 17:00:26 -23.815179 0.0489 BFGS: 598 17:00:26 -23.816302 0.0435 BFGS: 599 17:00:26 -23.817389 0.0453 BFGS: 600 17:00:26 -23.818439 0.0409 BFGS: 601 17:00:26 -23.819454 0.0418 BFGS: 602 17:00:26 -23.820434 0.0382 BFGS: 603 17:00:26 -23.821379 0.0385 BFGS: 604 17:00:27 -23.822290 0.0355 BFGS: 605 17:00:27 -23.823168 0.0353 BFGS: 606 17:00:27 -23.824014 0.0327 BFGS: 607 17:00:27 -23.824827 0.0322 BFGS: 608 17:00:27 -23.825609 0.0300 BFGS: 609 17:00:27 -23.826361 0.0292 BFGS: 610 17:00:27 -23.827083 0.0273 BFGS: 611 17:00:27 -23.827775 0.0263 BFGS: 612 17:00:27 -23.828439 0.0246 BFGS: 613 17:00:27 -23.829075 0.0236 BFGS: 614 17:00:27 -23.829684 0.0219 BFGS: 615 17:00:27 -23.830267 0.0209 BFGS: 616 17:00:27 -23.830824 0.0193 BFGS: 617 17:00:27 -23.831356 0.0183 BFGS: 618 17:00:27 -23.831864 0.0168 BFGS: 619 17:00:27 -23.832348 0.0157 BFGS: 620 17:00:27 -23.832810 0.0152 BFGS: 621 17:00:27 -23.833249 0.0149 BFGS: 622 17:00:27 -23.833668 0.0145 BFGS: 623 17:00:27 -23.834065 0.0142 BFGS: 624 17:00:27 -23.834443 0.0139 BFGS: 625 17:00:27 -23.834801 0.0135 BFGS: 626 17:00:27 -23.835141 0.0132 BFGS: 627 17:00:27 -23.835462 0.0128 BFGS: 628 17:00:27 -23.835766 0.0125 BFGS: 629 17:00:27 -23.836053 0.0121 BFGS: 630 17:00:27 -23.836324 0.0118 BFGS: 631 17:00:27 -23.836579 0.0114 BFGS: 632 17:00:27 -23.836820 0.0114 BFGS: 633 17:00:27 -23.837046 0.0118 BFGS: 634 17:00:27 -23.837259 0.0122 BFGS: 635 17:00:27 -23.837459 0.0125 BFGS: 636 17:00:27 -23.837646 0.0129 BFGS: 637 17:00:27 -23.837822 0.0132 BFGS: 638 17:00:27 -23.837988 0.0135 BFGS: 639 17:00:27 -23.838143 0.0138 BFGS: 640 17:00:27 -23.838288 0.0140 BFGS: 641 17:00:27 -23.838424 0.0143 BFGS: 642 17:00:27 -23.838552 0.0145 BFGS: 643 17:00:27 -23.838673 0.0147 BFGS: 644 17:00:27 -23.838786 0.0149 BFGS: 645 17:00:27 -23.838893 0.0150 BFGS: 646 17:00:27 -23.838994 0.0152 BFGS: 647 17:00:27 -23.839090 0.0153 BFGS: 648 17:00:27 -23.839180 0.0154 BFGS: 649 17:00:27 -23.839266 0.0154 BFGS: 650 17:00:27 -23.839346 0.0154 BFGS: 651 17:00:27 -23.839423 0.0154 BFGS: 652 17:00:27 -23.839495 0.0154 BFGS: 653 17:00:27 -23.839564 0.0154 BFGS: 654 17:00:27 -23.839630 0.0153 BFGS: 655 17:00:27 -23.839692 0.0152 BFGS: 656 17:00:27 -23.839751 0.0151 BFGS: 657 17:00:27 -23.839808 0.0149 BFGS: 658 17:00:27 -23.839862 0.0148 BFGS: 659 17:00:27 -23.839913 0.0146 BFGS: 660 17:00:27 -23.839963 0.0144 BFGS: 661 17:00:27 -23.840010 0.0142 BFGS: 662 17:00:27 -23.840056 0.0139 BFGS: 663 17:00:27 -23.840100 0.0137 BFGS: 664 17:00:27 -23.840143 0.0134 BFGS: 665 17:00:27 -23.840183 0.0132 BFGS: 666 17:00:27 -23.840223 0.0129 BFGS: 667 17:00:27 -23.840261 0.0126 BFGS: 668 17:00:28 -23.840297 0.0123 BFGS: 669 17:00:28 -23.840332 0.0120 BFGS: 670 17:00:28 -23.840366 0.0117 BFGS: 671 17:00:28 -23.840398 0.0114 BFGS: 672 17:00:28 -23.840430 0.0111 BFGS: 673 17:00:28 -23.840460 0.0108 BFGS: 674 17:00:28 -23.840489 0.0105 BFGS: 675 17:00:28 -23.840517 0.0102 BFGS: 676 17:00:28 -23.840544 0.0099 BFGS: 677 17:00:28 -23.840570 0.0095 BFGS: 678 17:00:28 -23.840595 0.0092 BFGS: 679 17:00:28 -23.840620 0.0089 BFGS: 680 17:00:28 -23.840643 0.0086 BFGS: 681 17:00:28 -23.840665 0.0083 BFGS: 682 17:00:28 -23.840687 0.0080 BFGS: 683 17:00:28 -23.840708 0.0077 BFGS: 684 17:00:28 -23.840728 0.0074 BFGS: 685 17:00:28 -23.840747 0.0071 BFGS: 686 17:00:28 -23.840765 0.0068 BFGS: 687 17:00:28 -23.840783 0.0066 BFGS: 688 17:00:28 -23.840800 0.0063 BFGS: 689 17:00:28 -23.840816 0.0060 BFGS: 690 17:00:28 -23.840831 0.0057 BFGS: 691 17:00:28 -23.840846 0.0055 BFGS: 692 17:00:28 -23.840860 0.0052 BFGS: 693 17:00:28 -23.840873 0.0050 BFGS: 694 17:00:28 -23.840885 0.0047 BFGS: 695 17:00:28 -23.840897 0.0045 BFGS: 696 17:00:28 -23.840908 0.0042 BFGS: 697 17:00:28 -23.840919 0.0040 BFGS: 698 17:00:28 -23.840929 0.0038 BFGS: 699 17:00:28 -23.840938 0.0035 BFGS: 700 17:00:28 -23.840947 0.0033 BFGS: 701 17:00:28 -23.840955 0.0031 BFGS: 702 17:00:28 -23.840963 0.0029 BFGS: 703 17:00:28 -23.840970 0.0027 BFGS: 704 17:00:28 -23.840976 0.0025 BFGS: 705 17:00:28 -23.840983 0.0023 BFGS: 706 17:00:28 -23.840988 0.0021 BFGS: 707 17:00:28 -23.840993 0.0020 BFGS: 708 17:00:28 -23.840998 0.0018 BFGS: 709 17:00:28 -23.841002 0.0016 BFGS: 710 17:00:28 -23.841006 0.0015 BFGS: 711 17:00:28 -23.841010 0.0013 BFGS: 712 17:00:28 -23.841013 0.0012 BFGS: 713 17:00:28 -23.841015 0.0013 BFGS: 714 17:00:28 -23.841018 0.0011 BFGS: 715 17:00:28 -23.841020 0.0012 BFGS: 716 17:00:28 -23.841022 0.0010 BFGS: 717 17:00:28 -23.841023 0.0012 BFGS: 718 17:00:28 -23.841025 0.0008 BFGS: 719 17:00:28 -23.841026 0.0011 BFGS: 720 17:00:28 -23.841027 0.0006 BFGS: 721 17:00:28 -23.841027 0.0011 BFGS: 722 17:00:28 -23.841028 0.0003 BFGS: 723 17:00:28 -23.841028 0.0010 BFGS: 724 17:00:28 -23.841029 0.0001 BFGS: 725 17:00:28 -23.841029 0.0007 BFGS: 726 17:00:28 -23.841029 0.0000 BFGS: 727 17:00:28 -23.841029 0.0005 BFGS: 728 17:00:28 -23.841029 0.0001 BFGS: 729 17:00:28 -23.841029 0.0001 BFGS: 730 17:00:28 -23.841029 0.0000 BFGS: 731 17:00:28 -23.841029 0.0000 BFGS: 732 17:00:28 -23.841029 0.0000 BFGS: 733 17:00:28 -23.841029 0.0000 BFGS: 734 17:00:28 -23.841029 0.0000 BFGS: 735 17:00:28 -23.841029 0.0000 BFGS: 736 17:00:28 -23.841029 0.0000 BFGS: 737 17:00:28 -23.841029 0.0000 BFGS: 738 17:00:28 -23.841029 0.0000 BFGS: 739 17:00:29 -23.841029 0.0000 BFGS: 740 17:00:29 -23.841029 0.0000 BFGS: 741 17:00:29 -23.841029 0.0000 BFGS: 742 17:00:29 -23.841029 0.0000 BFGS: 743 17:00:29 -23.841029 0.0000 BFGS: 744 17:00:29 -23.841029 0.0000 BFGS: 745 17:00:29 -23.841029 0.0000 Minimization converged after 745 steps. Maximum force component: 3.855804618697775e-11 eV/Angstrom Maximum stress component: 2.9071428268503987e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W', 'W', 'W'] basis = [[6.90262923e-01 6.03191811e-32 2.23609125e-01] [3.09737077e-01 1.85597480e-31 7.76390875e-01] [1.90262923e-01 5.00000000e-01 2.23609125e-01] [8.09737077e-01 5.00000000e-01 7.76390875e-01] [9.26134065e-01 0.00000000e+00 4.91677585e-01] [7.38659346e-02 9.27987401e-32 5.08322415e-01] [4.26134065e-01 5.00000000e-01 4.91677585e-01] [5.73865935e-01 5.00000000e-01 5.08322415e-01] [4.40111713e-01 0.00000000e+00 6.97559679e-01] [5.59888287e-01 9.27987401e-33 3.02440321e-01] [9.40111713e-01 5.00000000e-01 6.97559679e-01] [5.98882875e-02 5.00000000e-01 3.02440321e-01] [3.50580456e-01 0.00000000e+00 2.59445098e-01] [6.49419544e-01 1.85597480e-31 7.40554902e-01] [8.50580456e-01 5.00000000e-01 2.59445098e-01] [1.49419544e-01 5.00000000e-01 7.40554902e-01] [7.38051202e-01 9.27987401e-32 5.75230900e-01] [2.61948798e-01 0.00000000e+00 4.24769100e-01] [2.38051202e-01 5.00000000e-01 5.75230900e-01] [7.61948798e-01 5.00000000e-01 4.24769100e-01] [9.02614446e-01 1.06029810e-33 9.99692045e-01] [9.73855536e-02 1.67037732e-31 3.07954566e-04] [4.02614446e-01 5.00000000e-01 9.99692045e-01] [5.97385554e-01 5.00000000e-01 3.07954566e-04] [8.29988501e-01 0.00000000e+00 9.54782023e-02] [1.70011499e-01 0.00000000e+00 9.04521798e-01] [3.29988501e-01 5.00000000e-01 9.54782023e-02] [6.70011499e-01 5.00000000e-01 9.04521798e-01]] cellpar = Cell([[21.987182637071005, -7.899603254730763e-19, 0.0040946773766851186], [-3.306711337865295e-19, 2.6564911615298317, -1.9559955396838477e-16], [-15.247113969627973, -3.84700382094245e-16, 11.54429786707641]]) forces = [[ 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] [ 4.85901014e-14 -1.05798791e-31 3.12785583e-15] [-4.85901014e-14 1.05798791e-31 -3.12785583e-15] [ 4.85901014e-14 -1.05798791e-31 3.12785583e-15] [-4.85901014e-14 1.05798791e-31 -3.12785583e-15] [ 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] [ 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] [-2.82979479e-50 6.42549743e-51 -1.92592994e-34] [ 2.82979479e-50 -6.42549743e-51 1.92592994e-34] [-2.82979479e-50 6.42549743e-51 -1.92592994e-34] [ 2.82979479e-50 -6.42549743e-51 1.92592994e-34] [ 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] [-1.05947797e-11 1.28673039e-27 -3.85580462e-11] [ 1.05947797e-11 -1.28673039e-27 3.85580462e-11] [-1.05947797e-11 1.28673039e-27 -3.85580462e-11] [ 1.05947797e-11 -1.28673039e-27 3.85580462e-11]] stress = [ 1.94675402e-14 2.90714283e-12 2.52131130e-13 1.24991175e-33 6.93065513e-14 -3.07997445e-33] energy per atom = -0.8514653208920093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0