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 16:48:56 1.608872 6.204430 BFGS: 1 16:48:57 -0.642421 3.169135 BFGS: 2 16:48:57 -2.364180 2.628042 BFGS: 3 16:48:57 -3.485083 2.163597 BFGS: 4 16:48:58 -4.336345 1.733831 BFGS: 5 16:48:58 -5.021406 1.339588 BFGS: 6 16:48:58 -5.593371 1.149155 BFGS: 7 16:48:59 -6.081242 1.116396 BFGS: 8 16:48:59 -6.508900 1.090633 BFGS: 9 16:48:59 -6.881234 1.068432 BFGS: 10 16:49:00 -7.204186 1.061059 BFGS: 11 16:49:00 -7.389572 1.104186 BFGS: 12 16:49:00 -7.546208 1.112720 BFGS: 13 16:49:01 -7.693581 1.085731 BFGS: 14 16:49:01 -7.821868 1.062083 BFGS: 15 16:49:01 -7.938555 1.046694 BFGS: 16 16:49:02 -8.048978 1.037152 BFGS: 17 16:49:02 -8.156072 1.031305 BFGS: 18 16:49:02 -8.261851 1.027887 BFGS: 19 16:49:03 -8.367411 1.025851 BFGS: 20 16:49:03 -8.473086 1.024091 BFGS: 21 16:49:04 -8.579064 1.022315 BFGS: 22 16:49:04 -8.685376 1.020369 BFGS: 23 16:49:04 -8.792033 1.018063 BFGS: 24 16:49:05 -8.898989 1.015311 BFGS: 25 16:49:05 -9.006182 1.012044 BFGS: 26 16:49:06 -9.113535 1.008210 BFGS: 27 16:49:06 -9.220965 1.003763 BFGS: 28 16:49:07 -9.328378 0.998662 BFGS: 29 16:49:07 -9.435674 0.992947 BFGS: 30 16:49:08 -9.542749 0.986811 BFGS: 31 16:49:09 -9.649478 0.980330 BFGS: 32 16:49:09 -9.755770 0.973478 BFGS: 33 16:49:10 -9.861537 0.966233 BFGS: 34 16:49:10 -9.966693 0.958576 BFGS: 35 16:49:11 -10.071154 0.950488 BFGS: 36 16:49:11 -10.174840 0.941953 BFGS: 37 16:49:11 -10.277675 0.932958 BFGS: 38 16:49:12 -10.379586 0.923490 BFGS: 39 16:49:12 -10.480507 0.913542 BFGS: 40 16:49:12 -10.580373 0.903107 BFGS: 41 16:49:13 -10.679135 0.892411 BFGS: 42 16:49:13 -10.776701 0.881702 BFGS: 43 16:49:13 -10.873063 0.870936 BFGS: 44 16:49:13 -10.968239 0.860098 BFGS: 45 16:49:13 -11.062245 0.849193 BFGS: 46 16:49:13 -11.155111 0.838212 BFGS: 47 16:49:13 -11.246876 0.827163 BFGS: 48 16:49:13 -11.337578 0.816060 BFGS: 49 16:49:13 -11.427254 0.804904 BFGS: 50 16:49:13 -11.515939 0.793687 BFGS: 51 16:49:13 -11.603662 0.782413 BFGS: 52 16:49:13 -11.690451 0.771090 BFGS: 53 16:49:14 -11.776326 0.759763 BFGS: 54 16:49:14 -11.861329 0.748987 BFGS: 55 16:49:14 -11.945414 0.739129 BFGS: 56 16:49:14 -12.028588 0.730216 BFGS: 57 16:49:14 -12.110872 0.722246 BFGS: 58 16:49:14 -12.192273 0.714975 BFGS: 59 16:49:14 -12.272807 0.707904 BFGS: 60 16:49:14 -12.352539 0.700889 BFGS: 61 16:49:14 -12.431480 0.693948 BFGS: 62 16:49:14 -12.509643 0.687079 BFGS: 63 16:49:14 -12.587042 0.680280 BFGS: 64 16:49:14 -12.663687 0.673552 BFGS: 65 16:49:14 -12.739588 0.666895 BFGS: 66 16:49:14 -12.814755 0.660310 BFGS: 67 16:49:14 -12.889199 0.653796 BFGS: 68 16:49:14 -12.962927 0.647354 BFGS: 69 16:49:14 -13.035949 0.640985 BFGS: 70 16:49:14 -13.108275 0.636563 BFGS: 71 16:49:14 -13.179910 0.636096 BFGS: 72 16:49:15 -13.250860 0.635068 BFGS: 73 16:49:15 -13.321132 0.633519 BFGS: 74 16:49:15 -13.390734 0.631486 BFGS: 75 16:49:15 -13.459673 0.629007 BFGS: 76 16:49:15 -13.527957 0.626116 BFGS: 77 16:49:15 -13.595594 0.622846 BFGS: 78 16:49:15 -13.662602 0.619229 BFGS: 79 16:49:15 -13.728974 0.615341 BFGS: 80 16:49:15 -13.794709 0.611248 BFGS: 81 16:49:15 -13.859814 0.607006 BFGS: 82 16:49:15 -13.924289 0.602672 BFGS: 83 16:49:15 -13.988138 0.598300 BFGS: 84 16:49:15 -14.051370 0.593936 BFGS: 85 16:49:15 -14.113999 0.589626 BFGS: 86 16:49:15 -14.176043 0.585411 BFGS: 87 16:49:15 -14.237524 0.581329 BFGS: 88 16:49:15 -14.298470 0.577415 BFGS: 89 16:49:15 -14.358915 0.573700 BFGS: 90 16:49:15 -14.418860 0.570201 BFGS: 91 16:49:15 -14.478367 0.566825 BFGS: 92 16:49:15 -14.537474 0.564118 BFGS: 93 16:49:15 -14.596199 0.563462 BFGS: 94 16:49:15 -14.654553 0.562239 BFGS: 95 16:49:16 -14.712535 0.560394 BFGS: 96 16:49:16 -14.770145 0.557900 BFGS: 97 16:49:16 -14.827371 0.554743 BFGS: 98 16:49:16 -14.884204 0.550911 BFGS: 99 16:49:16 -14.940630 0.546393 BFGS: 100 16:49:16 -14.996644 0.541405 BFGS: 101 16:49:16 -15.052239 0.536241 BFGS: 102 16:49:16 -15.107388 0.530944 BFGS: 103 16:49:16 -15.162076 0.525517 BFGS: 104 16:49:16 -15.216287 0.519957 BFGS: 105 16:49:16 -15.270009 0.514261 BFGS: 106 16:49:16 -15.323231 0.508422 BFGS: 107 16:49:16 -15.375950 0.502440 BFGS: 108 16:49:16 -15.428164 0.496313 BFGS: 109 16:49:16 -15.479870 0.490041 BFGS: 110 16:49:16 -15.531069 0.483628 BFGS: 111 16:49:16 -15.581762 0.477075 BFGS: 112 16:49:16 -15.631953 0.470388 BFGS: 113 16:49:16 -15.681648 0.463561 BFGS: 114 16:49:16 -15.730853 0.456587 BFGS: 115 16:49:16 -15.779578 0.449469 BFGS: 116 16:49:16 -15.827843 0.442515 BFGS: 117 16:49:17 -15.875690 0.436477 BFGS: 118 16:49:17 -15.923074 0.431447 BFGS: 119 16:49:17 -15.969960 0.427272 BFGS: 120 16:49:17 -16.016294 0.423266 BFGS: 121 16:49:17 -16.062091 0.419277 BFGS: 122 16:49:17 -16.107371 0.415293 BFGS: 123 16:49:17 -16.152150 0.411316 BFGS: 124 16:49:17 -16.196406 0.407350 BFGS: 125 16:49:17 -16.240143 0.403396 BFGS: 126 16:49:17 -16.283377 0.399457 BFGS: 127 16:49:17 -16.326128 0.395534 BFGS: 128 16:49:17 -16.368413 0.391627 BFGS: 129 16:49:17 -16.410252 0.387738 BFGS: 130 16:49:17 -16.451663 0.383864 BFGS: 131 16:49:17 -16.492652 0.380005 BFGS: 132 16:49:17 -16.533217 0.376165 BFGS: 133 16:49:17 -16.573360 0.372347 BFGS: 134 16:49:17 -16.613080 0.368552 BFGS: 135 16:49:17 -16.652379 0.364783 BFGS: 136 16:49:17 -16.691259 0.361041 BFGS: 137 16:49:17 -16.729722 0.357331 BFGS: 138 16:49:17 -16.767768 0.353649 BFGS: 139 16:49:17 -16.805397 0.349992 BFGS: 140 16:49:18 -16.842605 0.346358 BFGS: 141 16:49:18 -16.879390 0.342750 BFGS: 142 16:49:18 -16.915751 0.339170 BFGS: 143 16:49:18 -16.951685 0.335618 BFGS: 144 16:49:18 -16.987191 0.332483 BFGS: 145 16:49:18 -17.022268 0.332723 BFGS: 146 16:49:18 -17.056915 0.332921 BFGS: 147 16:49:18 -17.091133 0.333068 BFGS: 148 16:49:18 -17.124921 0.333161 BFGS: 149 16:49:18 -17.158281 0.333193 BFGS: 150 16:49:18 -17.191215 0.333160 BFGS: 151 16:49:18 -17.223725 0.333056 BFGS: 152 16:49:18 -17.255813 0.332877 BFGS: 153 16:49:18 -17.287479 0.332618 BFGS: 154 16:49:18 -17.318723 0.332273 BFGS: 155 16:49:19 -17.349547 0.331838 BFGS: 156 16:49:19 -17.379947 0.331308 BFGS: 157 16:49:19 -17.409921 0.330676 BFGS: 158 16:49:19 -17.439467 0.329939 BFGS: 159 16:49:19 -17.468583 0.329091 BFGS: 160 16:49:19 -17.497269 0.328129 BFGS: 161 16:49:19 -17.525526 0.327049 BFGS: 162 16:49:19 -17.553360 0.325848 BFGS: 163 16:49:19 -17.580782 0.324527 BFGS: 164 16:49:19 -17.607800 0.323086 BFGS: 165 16:49:19 -17.634426 0.321525 BFGS: 166 16:49:19 -17.660671 0.319844 BFGS: 167 16:49:19 -17.686545 0.318044 BFGS: 168 16:49:19 -17.712062 0.316125 BFGS: 169 16:49:19 -17.737232 0.314089 BFGS: 170 16:49:20 -17.762069 0.311936 BFGS: 171 16:49:20 -17.786584 0.309667 BFGS: 172 16:49:20 -17.810791 0.308391 BFGS: 173 16:49:20 -17.834702 0.312492 BFGS: 174 16:49:20 -17.858330 0.316331 BFGS: 175 16:49:20 -17.881688 0.319898 BFGS: 176 16:49:20 -17.904788 0.323182 BFGS: 177 16:49:20 -17.927643 0.326175 BFGS: 178 16:49:20 -17.950261 0.328872 BFGS: 179 16:49:20 -17.972650 0.331274 BFGS: 180 16:49:20 -17.994818 0.333376 BFGS: 181 16:49:20 -18.016770 0.335172 BFGS: 182 16:49:20 -18.038514 0.336656 BFGS: 183 16:49:20 -18.060057 0.337827 BFGS: 184 16:49:20 -18.081406 0.338679 BFGS: 185 16:49:21 -18.102568 0.339203 BFGS: 186 16:49:21 -18.123548 0.339385 BFGS: 187 16:49:21 -18.144352 0.339218 BFGS: 188 16:49:21 -18.164986 0.338693 BFGS: 189 16:49:21 -18.185456 0.337807 BFGS: 190 16:49:21 -18.205771 0.336675 BFGS: 191 16:49:21 -18.225954 0.335663 BFGS: 192 16:49:21 -18.246025 0.335086 BFGS: 193 16:49:21 -18.266001 0.335014 BFGS: 194 16:49:21 -18.285902 0.335479 BFGS: 195 16:49:21 -18.305738 0.336393 BFGS: 196 16:49:21 -18.325513 0.337408 BFGS: 197 16:49:21 -18.345227 0.338249 BFGS: 198 16:49:21 -18.364882 0.338859 BFGS: 199 16:49:21 -18.384481 0.339228 BFGS: 200 16:49:22 -18.404024 0.339355 BFGS: 201 16:49:22 -18.423511 0.339238 BFGS: 202 16:49:22 -18.442942 0.338880 BFGS: 203 16:49:22 -18.462319 0.338280 BFGS: 204 16:49:22 -18.481640 0.337438 BFGS: 205 16:49:22 -18.500904 0.336356 BFGS: 206 16:49:22 -18.520112 0.335031 BFGS: 207 16:49:22 -18.539262 0.333463 BFGS: 208 16:49:22 -18.558353 0.331652 BFGS: 209 16:49:22 -18.577384 0.329597 BFGS: 210 16:49:22 -18.596354 0.327300 BFGS: 211 16:49:22 -18.615261 0.324761 BFGS: 212 16:49:23 -18.634101 0.321979 BFGS: 213 16:49:23 -18.652874 0.318957 BFGS: 214 16:49:23 -18.671576 0.315695 BFGS: 215 16:49:23 -18.690204 0.312203 BFGS: 216 16:49:23 -18.708754 0.308487 BFGS: 217 16:49:23 -18.727223 0.304548 BFGS: 218 16:49:23 -18.745607 0.300387 BFGS: 219 16:49:23 -18.763904 0.296004 BFGS: 220 16:49:23 -18.782108 0.291400 BFGS: 221 16:49:23 -18.800218 0.286574 BFGS: 222 16:49:23 -18.818229 0.281529 BFGS: 223 16:49:23 -18.836137 0.276265 BFGS: 224 16:49:24 -18.853939 0.270783 BFGS: 225 16:49:24 -18.871632 0.265086 BFGS: 226 16:49:24 -18.889210 0.259176 BFGS: 227 16:49:24 -18.906666 0.253074 BFGS: 228 16:49:24 -18.923987 0.246818 BFGS: 229 16:49:24 -18.941161 0.240420 BFGS: 230 16:49:24 -18.958177 0.237157 BFGS: 231 16:49:25 -18.975022 0.238827 BFGS: 232 16:49:25 -18.991683 0.240530 BFGS: 233 16:49:25 -19.008149 0.242265 BFGS: 234 16:49:25 -19.024409 0.244035 BFGS: 235 16:49:25 -19.040450 0.245840 BFGS: 236 16:49:25 -19.056261 0.247681 BFGS: 237 16:49:25 -19.071833 0.249560 BFGS: 238 16:49:25 -19.087156 0.251478 BFGS: 239 16:49:25 -19.102220 0.253437 BFGS: 240 16:49:26 -19.117019 0.255438 BFGS: 241 16:49:26 -19.131545 0.257484 BFGS: 242 16:49:26 -19.145793 0.259576 BFGS: 243 16:49:26 -19.159760 0.261718 BFGS: 244 16:49:26 -19.173443 0.263912 BFGS: 245 16:49:26 -19.186843 0.266160 BFGS: 246 16:49:26 -19.199960 0.268467 BFGS: 247 16:49:26 -19.212798 0.270837 BFGS: 248 16:49:26 -19.225364 0.273273 BFGS: 249 16:49:27 -19.237666 0.275780 BFGS: 250 16:49:27 -19.249713 0.278368 BFGS: 251 16:49:27 -19.261521 0.281045 BFGS: 252 16:49:27 -19.273105 0.283818 BFGS: 253 16:49:27 -19.284484 0.286691 BFGS: 254 16:49:27 -19.295677 0.289670 BFGS: 255 16:49:27 -19.306703 0.292758 BFGS: 256 16:49:28 -19.317583 0.295958 BFGS: 257 16:49:28 -19.328333 0.299271 BFGS: 258 16:49:28 -19.338930 0.302720 BFGS: 259 16:49:28 -19.349395 0.306267 BFGS: 260 16:49:28 -19.359790 0.309942 BFGS: 261 16:49:28 -19.370209 0.313794 BFGS: 262 16:49:28 -19.380793 0.317897 BFGS: 263 16:49:28 -19.391775 0.322381 BFGS: 264 16:49:28 -19.403415 0.327379 BFGS: 265 16:49:28 -19.413428 0.331350 BFGS: 266 16:49:28 -19.422625 0.334633 BFGS: 267 16:49:28 -19.431505 0.337632 BFGS: 268 16:49:28 -19.440400 0.340450 BFGS: 269 16:49:28 -19.449501 0.343210 BFGS: 270 16:49:28 -19.458907 0.345929 BFGS: 271 16:49:29 -19.468653 0.348612 BFGS: 272 16:49:29 -19.478739 0.351247 BFGS: 273 16:49:29 -19.489146 0.353841 BFGS: 274 16:49:29 -19.499849 0.356383 BFGS: 275 16:49:29 -19.510815 0.358876 BFGS: 276 16:49:29 -19.522015 0.361315 BFGS: 277 16:49:29 -19.533418 0.363700 BFGS: 278 16:49:29 -19.544995 0.366025 BFGS: 279 16:49:29 -19.556720 0.368293 BFGS: 280 16:49:29 -19.568568 0.370499 BFGS: 281 16:49:30 -19.580515 0.372646 BFGS: 282 16:49:30 -19.592541 0.374732 BFGS: 283 16:49:30 -19.604629 0.376761 BFGS: 284 16:49:30 -19.616765 0.378729 BFGS: 285 16:49:30 -19.628934 0.380646 BFGS: 286 16:49:31 -19.641128 0.382504 BFGS: 287 16:49:31 -19.653330 0.384257 BFGS: 288 16:49:31 -19.665534 0.385852 BFGS: 289 16:49:31 -19.677734 0.387329 BFGS: 290 16:49:31 -19.689937 0.388665 BFGS: 291 16:49:32 -19.702139 0.389933 BFGS: 292 16:49:33 -19.714359 0.391058 BFGS: 293 16:49:33 -19.726595 0.392155 BFGS: 294 16:49:34 -19.738878 0.393075 BFGS: 295 16:49:34 -19.751198 0.394039 BFGS: 296 16:49:35 -19.763610 0.394742 BFGS: 297 16:49:35 -19.776077 0.395634 BFGS: 298 16:49:36 -19.788694 0.396068 BFGS: 299 16:49:36 -19.801363 0.397008 BFGS: 300 16:49:37 -19.814272 0.397019 BFGS: 301 16:49:37 -19.827172 0.398258 BFGS: 302 16:49:37 -19.840469 0.397511 BFGS: 303 16:49:38 -19.853589 0.399399 BFGS: 304 16:49:38 -19.867311 0.397798 BFGS: 305 16:49:38 -19.880731 0.399784 BFGS: 306 16:49:38 -19.894748 0.398538 BFGS: 307 16:49:39 -19.908646 0.399623 BFGS: 308 16:49:39 -19.922969 0.399046 BFGS: 309 16:49:39 -19.937362 0.399480 BFGS: 310 16:49:40 -19.952075 0.399114 BFGS: 311 16:49:40 -19.966943 0.398965 BFGS: 312 16:49:40 -19.982100 0.398231 BFGS: 313 16:49:41 -19.997481 0.397475 BFGS: 314 16:49:41 -20.013161 0.396295 BFGS: 315 16:49:41 -20.029109 0.395001 BFGS: 316 16:49:42 -20.045374 0.393357 BFGS: 317 16:49:42 -20.061935 0.391561 BFGS: 318 16:49:42 -20.078831 0.389454 BFGS: 319 16:49:42 -20.096047 0.387255 BFGS: 320 16:49:43 -20.113613 0.385006 BFGS: 321 16:49:43 -20.131495 0.382818 BFGS: 322 16:49:43 -20.149697 0.380583 BFGS: 323 16:49:43 -20.168190 0.378401 BFGS: 324 16:49:43 -20.186981 0.376163 BFGS: 325 16:49:43 -20.206042 0.373979 BFGS: 326 16:49:44 -20.225385 0.371726 BFGS: 327 16:49:44 -20.244977 0.369535 BFGS: 328 16:49:44 -20.264842 0.367248 BFGS: 329 16:49:44 -20.284936 0.365045 BFGS: 330 16:49:44 -20.305297 0.362695 BFGS: 331 16:49:45 -20.325861 0.360488 BFGS: 332 16:49:45 -20.346698 0.358042 BFGS: 333 16:49:45 -20.367700 0.355867 BFGS: 334 16:49:45 -20.389004 0.353253 BFGS: 335 16:49:45 -20.410401 0.357972 BFGS: 336 16:49:45 -20.432181 0.359384 BFGS: 337 16:49:45 -20.453902 0.367477 BFGS: 338 16:49:46 -20.476189 0.366893 BFGS: 339 16:49:46 -20.498155 0.377261 BFGS: 340 16:49:46 -20.520880 0.373907 BFGS: 341 16:49:46 -20.543198 0.382378 BFGS: 342 16:49:46 -20.566166 0.380422 BFGS: 343 16:49:46 -20.588953 0.386353 BFGS: 344 16:49:47 -20.612168 0.386445 BFGS: 345 16:49:47 -20.635378 0.391438 BFGS: 346 16:49:47 -20.658889 0.392047 BFGS: 347 16:49:48 -20.682471 0.396916 BFGS: 348 16:49:48 -20.706291 0.398324 BFGS: 349 16:49:48 -20.730212 0.402316 BFGS: 350 16:49:48 -20.754339 0.403973 BFGS: 351 16:49:49 -20.778577 0.407446 BFGS: 352 16:49:49 -20.803003 0.409095 BFGS: 353 16:49:49 -20.827539 0.412222 BFGS: 354 16:49:50 -20.852253 0.413699 BFGS: 355 16:49:50 -20.877074 0.416585 BFGS: 356 16:49:50 -20.902068 0.417780 BFGS: 357 16:49:50 -20.927159 0.420532 BFGS: 358 16:49:50 -20.952423 0.421315 BFGS: 359 16:49:51 -20.977767 0.424084 BFGS: 360 16:49:51 -21.003286 0.424246 BFGS: 361 16:49:51 -21.028853 0.427290 BFGS: 362 16:49:51 -21.054611 0.426446 BFGS: 363 16:49:52 -21.080360 0.430301 BFGS: 364 16:49:52 -21.105949 0.427695 BFGS: 365 16:49:52 -21.131135 0.433606 BFGS: 366 16:49:53 -21.156281 0.428113 BFGS: 367 16:49:53 -21.180953 0.438058 BFGS: 368 16:49:53 -21.205765 0.427975 BFGS: 369 16:49:53 -21.230012 0.442821 BFGS: 370 16:49:53 -21.254549 0.430976 BFGS: 371 16:49:54 -21.278582 0.444544 BFGS: 372 16:49:54 -21.302845 0.437981 BFGS: 373 16:49:54 -21.326824 0.446504 BFGS: 374 16:49:54 -21.350927 0.444978 BFGS: 375 16:49:55 -21.374921 0.450699 BFGS: 376 16:49:55 -21.399006 0.451852 BFGS: 377 16:49:55 -21.423091 0.456660 BFGS: 378 16:49:56 -21.447255 0.459374 BFGS: 379 16:49:56 -21.471145 0.464088 BFGS: 380 16:49:56 -21.494883 0.468699 BFGS: 381 16:49:56 -21.518455 0.472804 BFGS: 382 16:49:56 -21.541853 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16:50:19 -23.522142 0.160049 BFGS: 511 16:50:19 -23.528404 0.159227 BFGS: 512 16:50:19 -23.534579 0.158345 BFGS: 513 16:50:19 -23.540670 0.157522 BFGS: 514 16:50:19 -23.546676 0.156646 BFGS: 515 16:50:19 -23.552597 0.155818 BFGS: 516 16:50:20 -23.558436 0.154944 BFGS: 517 16:50:20 -23.564192 0.154109 BFGS: 518 16:50:20 -23.569867 0.153232 BFGS: 519 16:50:20 -23.575460 0.152386 BFGS: 520 16:50:20 -23.580973 0.151502 BFGS: 521 16:50:20 -23.586406 0.150643 BFGS: 522 16:50:21 -23.591760 0.149746 BFGS: 523 16:50:21 -23.597035 0.148871 BFGS: 524 16:50:21 -23.602233 0.147960 BFGS: 525 16:50:21 -23.607354 0.147066 BFGS: 526 16:50:21 -23.612399 0.146136 BFGS: 527 16:50:21 -23.617368 0.145221 BFGS: 528 16:50:22 -23.622262 0.144269 BFGS: 529 16:50:22 -23.627082 0.143330 BFGS: 530 16:50:22 -23.631828 0.142354 BFGS: 531 16:50:22 -23.636501 0.141390 BFGS: 532 16:50:22 -23.641102 0.140387 BFGS: 533 16:50:22 -23.645632 0.139394 BFGS: 534 16:50:23 -23.650090 0.138363 BFGS: 535 16:50:23 -23.654479 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16:50:35 -23.828439 0.024565 BFGS: 613 16:50:35 -23.829075 0.023566 BFGS: 614 16:50:35 -23.829684 0.021928 BFGS: 615 16:50:35 -23.830267 0.020877 BFGS: 616 16:50:35 -23.830824 0.019343 BFGS: 617 16:50:36 -23.831356 0.018262 BFGS: 618 16:50:36 -23.831864 0.016814 BFGS: 619 16:50:36 -23.832348 0.015724 BFGS: 620 16:50:36 -23.832810 0.015223 BFGS: 621 16:50:36 -23.833249 0.014886 BFGS: 622 16:50:36 -23.833668 0.014547 BFGS: 623 16:50:36 -23.834065 0.014205 BFGS: 624 16:50:37 -23.834443 0.013862 BFGS: 625 16:50:37 -23.834801 0.013517 BFGS: 626 16:50:37 -23.835141 0.013170 BFGS: 627 16:50:37 -23.835462 0.012822 BFGS: 628 16:50:37 -23.835766 0.012473 BFGS: 629 16:50:38 -23.836053 0.012122 BFGS: 630 16:50:38 -23.836324 0.011771 BFGS: 631 16:50:38 -23.836579 0.011418 BFGS: 632 16:50:38 -23.836820 0.011405 BFGS: 633 16:50:38 -23.837046 0.011799 BFGS: 634 16:50:38 -23.837259 0.012175 BFGS: 635 16:50:38 -23.837459 0.012535 BFGS: 636 16:50:39 -23.837646 0.012876 BFGS: 637 16:50:39 -23.837822 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16:50:51 -23.841018 0.001090 BFGS: 715 16:50:51 -23.841020 0.001233 BFGS: 716 16:50:52 -23.841022 0.000974 BFGS: 717 16:50:52 -23.841023 0.001177 BFGS: 718 16:50:52 -23.841025 0.000803 BFGS: 719 16:50:52 -23.841026 0.001121 BFGS: 720 16:50:52 -23.841027 0.000567 BFGS: 721 16:50:52 -23.841027 0.001078 BFGS: 722 16:50:53 -23.841028 0.000293 BFGS: 723 16:50:53 -23.841028 0.000988 BFGS: 724 16:50:53 -23.841029 0.000121 BFGS: 725 16:50:53 -23.841029 0.000734 BFGS: 726 16:50:53 -23.841029 0.000031 BFGS: 727 16:50:53 -23.841029 0.000473 BFGS: 728 16:50:54 -23.841029 0.000098 BFGS: 729 16:50:54 -23.841029 0.000067 BFGS: 730 16:50:54 -23.841029 0.000013 BFGS: 731 16:50:54 -23.841029 0.000002 BFGS: 732 16:50:54 -23.841029 0.000002 BFGS: 733 16:50:54 -23.841029 0.000001 BFGS: 734 16:50:54 -23.841029 0.000000 BFGS: 735 16:50:55 -23.841029 0.000000 BFGS: 736 16:50:55 -23.841029 0.000001 BFGS: 737 16:50:55 -23.841029 0.000013 BFGS: 738 16:50:55 -23.841029 0.000001 BFGS: 739 16:50:55 -23.841029 0.000002 BFGS: 740 16:50:55 -23.841029 0.000005 BFGS: 741 16:50:56 -23.841029 0.000002 BFGS: 742 16:50:56 -23.841029 0.000001 BFGS: 743 16:50:56 -23.841029 0.000000 BFGS: 744 16:50:56 -23.841029 0.000000 BFGS: 745 16:50:56 -23.841029 0.000000 Minimization converged after 745 steps. Maximum force component: 3.8337417912821467e-11 eV/Angstrom Maximum stress component: 2.9061503477576554e-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 = [[6.90262924e-01 0.00000000e+00 2.23609125e-01] [3.09737076e-01 0.00000000e+00 7.76390875e-01] [1.90262924e-01 5.00000000e-01 2.23609125e-01] [8.09737076e-01 5.00000000e-01 7.76390875e-01] [9.26134065e-01 0.00000000e+00 4.91677585e-01] [7.38659345e-02 0.00000000e+00 5.08322415e-01] [4.26134065e-01 5.00000000e-01 4.91677585e-01] [5.73865935e-01 5.00000000e-01 5.08322415e-01] [4.40111713e-01 2.22716976e-31 6.97559679e-01] [5.59888287e-01 0.00000000e+00 3.02440321e-01] [9.40111713e-01 5.00000000e-01 6.97559679e-01] [5.98882875e-02 5.00000000e-01 3.02440321e-01] [3.50580456e-01 3.71194960e-32 2.59445098e-01] [6.49419544e-01 0.00000000e+00 7.40554902e-01] [8.50580456e-01 5.00000000e-01 2.59445098e-01] [1.49419544e-01 5.00000000e-01 7.40554902e-01] [7.38051202e-01 0.00000000e+00 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 1.18082772e-32 9.99692045e-01] [9.73855536e-02 0.00000000e+00 3.07954555e-04] [4.02614446e-01 5.00000000e-01 9.99692045e-01] [5.97385554e-01 5.00000000e-01 3.07954555e-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([[21.98718263821605, 4.827621567448577e-19, 0.00409467743687973], [3.9616809198403874e-19, 2.656491161529831, 1.9267024195123516e-16], [-15.247113970433047, 3.529586608001535e-16, 11.544297867663184]]) forces = [[ 1.15555797e-33 1.87878380e-53 -4.14492091e-50] [-1.15555797e-33 -1.87878380e-53 4.14492091e-50] [ 1.15555797e-33 1.87878380e-53 -4.14492091e-50] [-1.15555797e-33 -1.87878380e-53 4.14492091e-50] [ 4.85688251e-14 9.64468838e-32 3.12648620e-15] [-4.85688251e-14 -9.64468838e-32 -3.12648620e-15] [ 4.85688251e-14 9.64468838e-32 3.12648620e-15] [-4.85688251e-14 -9.64468838e-32 -3.12648620e-15] [-9.62964972e-35 -5.89409455e-51 -1.92592994e-34] [ 9.62964972e-35 5.89409455e-51 1.92592994e-34] [-9.62964972e-35 -5.89409455e-51 -1.92592994e-34] [ 9.62964972e-35 5.89409455e-51 1.92592994e-34] [ 3.85185989e-34 5.89879151e-51 1.92592994e-34] [-3.85185989e-34 -5.89879151e-51 -1.92592994e-34] [ 3.85185989e-34 5.89879151e-51 1.92592994e-34] [-3.85185989e-34 -5.89879151e-51 -1.92592994e-34] [ 1.92592994e-34 -5.88939759e-51 -1.92592994e-34] [-1.92592994e-34 5.88939759e-51 1.92592994e-34] [ 1.92592994e-34 -5.88939759e-51 -1.92592994e-34] [-1.92592994e-34 5.88939759e-51 1.92592994e-34] [-1.15555797e-33 -1.87878380e-53 4.14492091e-50] [ 1.15555797e-33 1.87878380e-53 -4.14492091e-50] [-1.15555797e-33 -1.87878380e-53 4.14492091e-50] [ 1.15555797e-33 1.87878380e-53 -4.14492091e-50] [-1.05341600e-11 -1.17313368e-27 -3.83374179e-11] [ 1.05341600e-11 1.17313368e-27 3.83374179e-11] [-1.05341600e-11 -1.17313368e-27 -3.83374179e-11] [ 1.05341600e-11 1.17313368e-27 3.83374179e-11]] stress = [ 1.93583784e-14 2.90615035e-12 2.50688455e-13 -1.46866074e-33 6.89101567e-14 3.69656876e-33] energy per atom = -0.8514653208920099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0