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 12:29:51 1.608872 6.204430 BFGS: 1 12:29:51 -0.642421 3.169135 BFGS: 2 12:29:52 -2.364180 2.628042 BFGS: 3 12:29:52 -3.485083 2.163597 BFGS: 4 12:29:52 -4.336345 1.733831 BFGS: 5 12:29:52 -5.021406 1.339588 BFGS: 6 12:29:53 -5.593371 1.149155 BFGS: 7 12:29:53 -6.081242 1.116396 BFGS: 8 12:29:53 -6.508900 1.090633 BFGS: 9 12:29:53 -6.881234 1.068432 BFGS: 10 12:29:54 -7.204186 1.061059 BFGS: 11 12:29:54 -7.389572 1.104186 BFGS: 12 12:29:54 -7.546208 1.112720 BFGS: 13 12:29:54 -7.693581 1.085731 BFGS: 14 12:29:55 -7.821868 1.062083 BFGS: 15 12:29:55 -7.938555 1.046694 BFGS: 16 12:29:55 -8.048978 1.037152 BFGS: 17 12:29:55 -8.156072 1.031305 BFGS: 18 12:29:55 -8.261851 1.027887 BFGS: 19 12:29:56 -8.367411 1.025851 BFGS: 20 12:29:56 -8.473086 1.024091 BFGS: 21 12:29:56 -8.579064 1.022315 BFGS: 22 12:29:56 -8.685376 1.020369 BFGS: 23 12:29:57 -8.792033 1.018063 BFGS: 24 12:29:57 -8.898989 1.015311 BFGS: 25 12:29:57 -9.006182 1.012044 BFGS: 26 12:29:58 -9.113535 1.008210 BFGS: 27 12:29:58 -9.220965 1.003763 BFGS: 28 12:29:58 -9.328378 0.998662 BFGS: 29 12:29:58 -9.435674 0.992947 BFGS: 30 12:29:59 -9.542749 0.986811 BFGS: 31 12:29:59 -9.649478 0.980330 BFGS: 32 12:29:59 -9.755770 0.973478 BFGS: 33 12:29:59 -9.861537 0.966233 BFGS: 34 12:30:00 -9.966693 0.958576 BFGS: 35 12:30:00 -10.071154 0.950488 BFGS: 36 12:30:00 -10.174840 0.941953 BFGS: 37 12:30:01 -10.277675 0.932958 BFGS: 38 12:30:01 -10.379586 0.923490 BFGS: 39 12:30:01 -10.480507 0.913542 BFGS: 40 12:30:01 -10.580373 0.903107 BFGS: 41 12:30:02 -10.679135 0.892411 BFGS: 42 12:30:02 -10.776701 0.881702 BFGS: 43 12:30:02 -10.873063 0.870936 BFGS: 44 12:30:02 -10.968239 0.860098 BFGS: 45 12:30:03 -11.062245 0.849193 BFGS: 46 12:30:03 -11.155111 0.838212 BFGS: 47 12:30:03 -11.246876 0.827163 BFGS: 48 12:30:04 -11.337578 0.816060 BFGS: 49 12:30:04 -11.427254 0.804904 BFGS: 50 12:30:04 -11.515939 0.793687 BFGS: 51 12:30:05 -11.603662 0.782413 BFGS: 52 12:30:05 -11.690451 0.771090 BFGS: 53 12:30:05 -11.776326 0.759763 BFGS: 54 12:30:06 -11.861329 0.748987 BFGS: 55 12:30:06 -11.945414 0.739129 BFGS: 56 12:30:06 -12.028588 0.730216 BFGS: 57 12:30:07 -12.110872 0.722246 BFGS: 58 12:30:07 -12.192273 0.714975 BFGS: 59 12:30:07 -12.272807 0.707904 BFGS: 60 12:30:08 -12.352539 0.700889 BFGS: 61 12:30:08 -12.431480 0.693948 BFGS: 62 12:30:08 -12.509643 0.687079 BFGS: 63 12:30:08 -12.587042 0.680280 BFGS: 64 12:30:09 -12.663687 0.673552 BFGS: 65 12:30:09 -12.739588 0.666895 BFGS: 66 12:30:09 -12.814755 0.660310 BFGS: 67 12:30:10 -12.889199 0.653796 BFGS: 68 12:30:10 -12.962927 0.647354 BFGS: 69 12:30:10 -13.035949 0.640985 BFGS: 70 12:30:11 -13.108275 0.636563 BFGS: 71 12:30:11 -13.179910 0.636096 BFGS: 72 12:30:11 -13.250860 0.635068 BFGS: 73 12:30:11 -13.321132 0.633519 BFGS: 74 12:30:12 -13.390734 0.631486 BFGS: 75 12:30:12 -13.459673 0.629007 BFGS: 76 12:30:12 -13.527957 0.626116 BFGS: 77 12:30:13 -13.595594 0.622846 BFGS: 78 12:30:13 -13.662602 0.619229 BFGS: 79 12:30:13 -13.728974 0.615341 BFGS: 80 12:30:14 -13.794709 0.611248 BFGS: 81 12:30:14 -13.859814 0.607006 BFGS: 82 12:30:14 -13.924289 0.602672 BFGS: 83 12:30:14 -13.988138 0.598300 BFGS: 84 12:30:15 -14.051370 0.593936 BFGS: 85 12:30:15 -14.113999 0.589626 BFGS: 86 12:30:15 -14.176043 0.585411 BFGS: 87 12:30:15 -14.237524 0.581329 BFGS: 88 12:30:16 -14.298470 0.577415 BFGS: 89 12:30:16 -14.358915 0.573700 BFGS: 90 12:30:16 -14.418860 0.570201 BFGS: 91 12:30:17 -14.478367 0.566825 BFGS: 92 12:30:17 -14.537474 0.564118 BFGS: 93 12:30:17 -14.596199 0.563462 BFGS: 94 12:30:18 -14.654553 0.562239 BFGS: 95 12:30:18 -14.712535 0.560394 BFGS: 96 12:30:18 -14.770145 0.557900 BFGS: 97 12:30:18 -14.827371 0.554743 BFGS: 98 12:30:19 -14.884204 0.550911 BFGS: 99 12:30:19 -14.940630 0.546393 BFGS: 100 12:30:19 -14.996644 0.541405 BFGS: 101 12:30:19 -15.052239 0.536241 BFGS: 102 12:30:20 -15.107388 0.530944 BFGS: 103 12:30:20 -15.162076 0.525517 BFGS: 104 12:30:21 -15.216287 0.519957 BFGS: 105 12:30:21 -15.270009 0.514261 BFGS: 106 12:30:21 -15.323231 0.508422 BFGS: 107 12:30:21 -15.375950 0.502440 BFGS: 108 12:30:22 -15.428164 0.496313 BFGS: 109 12:30:22 -15.479870 0.490041 BFGS: 110 12:30:22 -15.531069 0.483628 BFGS: 111 12:30:23 -15.581762 0.477075 BFGS: 112 12:30:23 -15.631953 0.470388 BFGS: 113 12:30:23 -15.681648 0.463561 BFGS: 114 12:30:23 -15.730853 0.456587 BFGS: 115 12:30:24 -15.779578 0.449469 BFGS: 116 12:30:24 -15.827843 0.442515 BFGS: 117 12:30:24 -15.875690 0.436477 BFGS: 118 12:30:25 -15.923074 0.431447 BFGS: 119 12:30:25 -15.969960 0.427272 BFGS: 120 12:30:25 -16.016294 0.423266 BFGS: 121 12:30:25 -16.062091 0.419277 BFGS: 122 12:30:26 -16.107371 0.415293 BFGS: 123 12:30:26 -16.152150 0.411316 BFGS: 124 12:30:26 -16.196406 0.407350 BFGS: 125 12:30:26 -16.240143 0.403396 BFGS: 126 12:30:27 -16.283377 0.399457 BFGS: 127 12:30:27 -16.326128 0.395534 BFGS: 128 12:30:27 -16.368413 0.391627 BFGS: 129 12:30:28 -16.410252 0.387738 BFGS: 130 12:30:28 -16.451663 0.383864 BFGS: 131 12:30:28 -16.492652 0.380005 BFGS: 132 12:30:28 -16.533217 0.376165 BFGS: 133 12:30:29 -16.573360 0.372347 BFGS: 134 12:30:29 -16.613080 0.368552 BFGS: 135 12:30:29 -16.652379 0.364783 BFGS: 136 12:30:29 -16.691259 0.361041 BFGS: 137 12:30:30 -16.729722 0.357331 BFGS: 138 12:30:30 -16.767768 0.353649 BFGS: 139 12:30:30 -16.805397 0.349992 BFGS: 140 12:30:31 -16.842605 0.346358 BFGS: 141 12:30:31 -16.879390 0.342750 BFGS: 142 12:30:31 -16.915751 0.339170 BFGS: 143 12:30:31 -16.951685 0.335618 BFGS: 144 12:30:32 -16.987191 0.332483 BFGS: 145 12:30:32 -17.022268 0.332723 BFGS: 146 12:30:32 -17.056915 0.332921 BFGS: 147 12:30:33 -17.091133 0.333068 BFGS: 148 12:30:33 -17.124921 0.333161 BFGS: 149 12:30:33 -17.158281 0.333193 BFGS: 150 12:30:33 -17.191215 0.333160 BFGS: 151 12:30:34 -17.223725 0.333056 BFGS: 152 12:30:34 -17.255813 0.332877 BFGS: 153 12:30:34 -17.287479 0.332618 BFGS: 154 12:30:34 -17.318723 0.332273 BFGS: 155 12:30:35 -17.349547 0.331838 BFGS: 156 12:30:35 -17.379947 0.331308 BFGS: 157 12:30:35 -17.409921 0.330676 BFGS: 158 12:30:35 -17.439467 0.329939 BFGS: 159 12:30:36 -17.468583 0.329091 BFGS: 160 12:30:36 -17.497269 0.328129 BFGS: 161 12:30:36 -17.525526 0.327049 BFGS: 162 12:30:36 -17.553360 0.325848 BFGS: 163 12:30:37 -17.580782 0.324527 BFGS: 164 12:30:37 -17.607800 0.323086 BFGS: 165 12:30:37 -17.634426 0.321525 BFGS: 166 12:30:37 -17.660671 0.319844 BFGS: 167 12:30:38 -17.686545 0.318044 BFGS: 168 12:30:38 -17.712062 0.316125 BFGS: 169 12:30:38 -17.737232 0.314089 BFGS: 170 12:30:38 -17.762069 0.311936 BFGS: 171 12:30:39 -17.786584 0.309667 BFGS: 172 12:30:39 -17.810791 0.308391 BFGS: 173 12:30:39 -17.834702 0.312492 BFGS: 174 12:30:39 -17.858330 0.316331 BFGS: 175 12:30:40 -17.881688 0.319898 BFGS: 176 12:30:40 -17.904788 0.323182 BFGS: 177 12:30:40 -17.927643 0.326175 BFGS: 178 12:30:40 -17.950261 0.328872 BFGS: 179 12:30:41 -17.972650 0.331274 BFGS: 180 12:30:41 -17.994818 0.333376 BFGS: 181 12:30:41 -18.016770 0.335172 BFGS: 182 12:30:41 -18.038514 0.336656 BFGS: 183 12:30:41 -18.060057 0.337827 BFGS: 184 12:30:42 -18.081406 0.338679 BFGS: 185 12:30:42 -18.102568 0.339203 BFGS: 186 12:30:42 -18.123548 0.339385 BFGS: 187 12:30:42 -18.144352 0.339218 BFGS: 188 12:30:43 -18.164986 0.338693 BFGS: 189 12:30:43 -18.185456 0.337807 BFGS: 190 12:30:43 -18.205771 0.336675 BFGS: 191 12:30:43 -18.225954 0.335663 BFGS: 192 12:30:43 -18.246025 0.335086 BFGS: 193 12:30:44 -18.266001 0.335014 BFGS: 194 12:30:44 -18.285902 0.335479 BFGS: 195 12:30:44 -18.305738 0.336393 BFGS: 196 12:30:44 -18.325513 0.337408 BFGS: 197 12:30:45 -18.345227 0.338249 BFGS: 198 12:30:45 -18.364882 0.338859 BFGS: 199 12:30:45 -18.384481 0.339228 BFGS: 200 12:30:45 -18.404024 0.339355 BFGS: 201 12:30:46 -18.423511 0.339238 BFGS: 202 12:30:46 -18.442942 0.338880 BFGS: 203 12:30:46 -18.462319 0.338280 BFGS: 204 12:30:46 -18.481640 0.337438 BFGS: 205 12:30:46 -18.500904 0.336356 BFGS: 206 12:30:47 -18.520112 0.335031 BFGS: 207 12:30:47 -18.539262 0.333463 BFGS: 208 12:30:47 -18.558353 0.331652 BFGS: 209 12:30:47 -18.577384 0.329597 BFGS: 210 12:30:47 -18.596354 0.327300 BFGS: 211 12:30:48 -18.615261 0.324761 BFGS: 212 12:30:48 -18.634101 0.321979 BFGS: 213 12:30:48 -18.652874 0.318957 BFGS: 214 12:30:48 -18.671576 0.315695 BFGS: 215 12:30:48 -18.690204 0.312203 BFGS: 216 12:30:49 -18.708754 0.308487 BFGS: 217 12:30:49 -18.727223 0.304548 BFGS: 218 12:30:49 -18.745607 0.300387 BFGS: 219 12:30:49 -18.763904 0.296004 BFGS: 220 12:30:50 -18.782108 0.291400 BFGS: 221 12:30:50 -18.800218 0.286574 BFGS: 222 12:30:50 -18.818229 0.281529 BFGS: 223 12:30:50 -18.836137 0.276265 BFGS: 224 12:30:51 -18.853939 0.270783 BFGS: 225 12:30:51 -18.871632 0.265086 BFGS: 226 12:30:51 -18.889210 0.259176 BFGS: 227 12:30:51 -18.906666 0.253074 BFGS: 228 12:30:52 -18.923987 0.246818 BFGS: 229 12:30:52 -18.941161 0.240420 BFGS: 230 12:30:52 -18.958177 0.237157 BFGS: 231 12:30:52 -18.975022 0.238827 BFGS: 232 12:30:52 -18.991683 0.240530 BFGS: 233 12:30:53 -19.008149 0.242265 BFGS: 234 12:30:53 -19.024409 0.244035 BFGS: 235 12:30:53 -19.040450 0.245840 BFGS: 236 12:30:53 -19.056261 0.247681 BFGS: 237 12:30:53 -19.071833 0.249560 BFGS: 238 12:30:54 -19.087156 0.251478 BFGS: 239 12:30:54 -19.102220 0.253437 BFGS: 240 12:30:54 -19.117019 0.255438 BFGS: 241 12:30:54 -19.131545 0.257484 BFGS: 242 12:30:54 -19.145793 0.259576 BFGS: 243 12:30:55 -19.159760 0.261718 BFGS: 244 12:30:55 -19.173443 0.263912 BFGS: 245 12:30:55 -19.186843 0.266160 BFGS: 246 12:30:55 -19.199960 0.268467 BFGS: 247 12:30:55 -19.212798 0.270837 BFGS: 248 12:30:56 -19.225364 0.273273 BFGS: 249 12:30:56 -19.237666 0.275780 BFGS: 250 12:30:56 -19.249713 0.278368 BFGS: 251 12:30:56 -19.261521 0.281045 BFGS: 252 12:30:56 -19.273105 0.283818 BFGS: 253 12:30:56 -19.284484 0.286691 BFGS: 254 12:30:56 -19.295677 0.289670 BFGS: 255 12:30:57 -19.306703 0.292758 BFGS: 256 12:30:57 -19.317583 0.295958 BFGS: 257 12:30:57 -19.328333 0.299271 BFGS: 258 12:30:57 -19.338930 0.302720 BFGS: 259 12:30:57 -19.349395 0.306267 BFGS: 260 12:30:57 -19.359790 0.309942 BFGS: 261 12:30:58 -19.370209 0.313794 BFGS: 262 12:30:58 -19.380793 0.317897 BFGS: 263 12:30:58 -19.391775 0.322381 BFGS: 264 12:30:58 -19.403415 0.327379 BFGS: 265 12:30:59 -19.413428 0.331350 BFGS: 266 12:30:59 -19.422625 0.334633 BFGS: 267 12:30:59 -19.431505 0.337632 BFGS: 268 12:30:59 -19.440400 0.340450 BFGS: 269 12:30:59 -19.449501 0.343210 BFGS: 270 12:31:00 -19.458907 0.345929 BFGS: 271 12:31:00 -19.468653 0.348612 BFGS: 272 12:31:00 -19.478739 0.351247 BFGS: 273 12:31:00 -19.489146 0.353841 BFGS: 274 12:31:00 -19.499849 0.356383 BFGS: 275 12:31:00 -19.510815 0.358876 BFGS: 276 12:31:01 -19.522015 0.361315 BFGS: 277 12:31:01 -19.533418 0.363700 BFGS: 278 12:31:01 -19.544995 0.366025 BFGS: 279 12:31:01 -19.556720 0.368293 BFGS: 280 12:31:02 -19.568568 0.370499 BFGS: 281 12:31:02 -19.580515 0.372646 BFGS: 282 12:31:02 -19.592541 0.374732 BFGS: 283 12:31:02 -19.604629 0.376761 BFGS: 284 12:31:02 -19.616765 0.378729 BFGS: 285 12:31:02 -19.628934 0.380646 BFGS: 286 12:31:03 -19.641128 0.382504 BFGS: 287 12:31:03 -19.653330 0.384257 BFGS: 288 12:31:03 -19.665534 0.385852 BFGS: 289 12:31:03 -19.677734 0.387329 BFGS: 290 12:31:03 -19.689937 0.388665 BFGS: 291 12:31:04 -19.702139 0.389933 BFGS: 292 12:31:04 -19.714359 0.391058 BFGS: 293 12:31:04 -19.726595 0.392155 BFGS: 294 12:31:04 -19.738878 0.393075 BFGS: 295 12:31:04 -19.751198 0.394039 BFGS: 296 12:31:05 -19.763610 0.394742 BFGS: 297 12:31:05 -19.776077 0.395634 BFGS: 298 12:31:05 -19.788694 0.396068 BFGS: 299 12:31:05 -19.801363 0.397008 BFGS: 300 12:31:05 -19.814272 0.397019 BFGS: 301 12:31:05 -19.827172 0.398258 BFGS: 302 12:31:06 -19.840469 0.397511 BFGS: 303 12:31:06 -19.853589 0.399399 BFGS: 304 12:31:06 -19.867311 0.397798 BFGS: 305 12:31:06 -19.880731 0.399784 BFGS: 306 12:31:06 -19.894748 0.398538 BFGS: 307 12:31:07 -19.908646 0.399623 BFGS: 308 12:31:07 -19.922969 0.399046 BFGS: 309 12:31:07 -19.937362 0.399480 BFGS: 310 12:31:07 -19.952075 0.399114 BFGS: 311 12:31:07 -19.966943 0.398965 BFGS: 312 12:31:07 -19.982100 0.398231 BFGS: 313 12:31:08 -19.997481 0.397475 BFGS: 314 12:31:08 -20.013161 0.396295 BFGS: 315 12:31:08 -20.029109 0.395001 BFGS: 316 12:31:08 -20.045374 0.393357 BFGS: 317 12:31:09 -20.061935 0.391561 BFGS: 318 12:31:09 -20.078831 0.389454 BFGS: 319 12:31:09 -20.096047 0.387255 BFGS: 320 12:31:09 -20.113613 0.385006 BFGS: 321 12:31:10 -20.131495 0.382818 BFGS: 322 12:31:10 -20.149697 0.380583 BFGS: 323 12:31:10 -20.168190 0.378401 BFGS: 324 12:31:10 -20.186981 0.376163 BFGS: 325 12:31:11 -20.206042 0.373979 BFGS: 326 12:31:11 -20.225385 0.371726 BFGS: 327 12:31:11 -20.244977 0.369535 BFGS: 328 12:31:11 -20.264842 0.367248 BFGS: 329 12:31:12 -20.284936 0.365045 BFGS: 330 12:31:12 -20.305297 0.362695 BFGS: 331 12:31:12 -20.325861 0.360488 BFGS: 332 12:31:12 -20.346698 0.358042 BFGS: 333 12:31:12 -20.367700 0.355867 BFGS: 334 12:31:13 -20.389004 0.353253 BFGS: 335 12:31:13 -20.410401 0.357972 BFGS: 336 12:31:13 -20.432181 0.359384 BFGS: 337 12:31:13 -20.453902 0.367477 BFGS: 338 12:31:13 -20.476189 0.366893 BFGS: 339 12:31:13 -20.498155 0.377261 BFGS: 340 12:31:14 -20.520880 0.373907 BFGS: 341 12:31:14 -20.543198 0.382378 BFGS: 342 12:31:14 -20.566166 0.380422 BFGS: 343 12:31:14 -20.588953 0.386353 BFGS: 344 12:31:14 -20.612168 0.386445 BFGS: 345 12:31:15 -20.635378 0.391438 BFGS: 346 12:31:15 -20.658889 0.392047 BFGS: 347 12:31:15 -20.682471 0.396916 BFGS: 348 12:31:15 -20.706291 0.398324 BFGS: 349 12:31:15 -20.730212 0.402316 BFGS: 350 12:31:15 -20.754339 0.403973 BFGS: 351 12:31:16 -20.778577 0.407446 BFGS: 352 12:31:16 -20.803003 0.409095 BFGS: 353 12:31:16 -20.827539 0.412222 BFGS: 354 12:31:16 -20.852253 0.413699 BFGS: 355 12:31:17 -20.877074 0.416585 BFGS: 356 12:31:17 -20.902068 0.417780 BFGS: 357 12:31:17 -20.927159 0.420532 BFGS: 358 12:31:17 -20.952423 0.421315 BFGS: 359 12:31:17 -20.977767 0.424084 BFGS: 360 12:31:17 -21.003286 0.424246 BFGS: 361 12:31:18 -21.028853 0.427290 BFGS: 362 12:31:18 -21.054611 0.426446 BFGS: 363 12:31:18 -21.080360 0.430301 BFGS: 364 12:31:18 -21.105949 0.427695 BFGS: 365 12:31:18 -21.131135 0.433606 BFGS: 366 12:31:19 -21.156281 0.428113 BFGS: 367 12:31:19 -21.180953 0.438058 BFGS: 368 12:31:19 -21.205765 0.427975 BFGS: 369 12:31:19 -21.230012 0.442821 BFGS: 370 12:31:19 -21.254549 0.430976 BFGS: 371 12:31:20 -21.278582 0.444544 BFGS: 372 12:31:20 -21.302845 0.437981 BFGS: 373 12:31:20 -21.326824 0.446504 BFGS: 374 12:31:20 -21.350927 0.444978 BFGS: 375 12:31:21 -21.374921 0.450699 BFGS: 376 12:31:21 -21.399006 0.451852 BFGS: 377 12:31:21 -21.423091 0.456660 BFGS: 378 12:31:21 -21.447255 0.459374 BFGS: 379 12:31:21 -21.471145 0.464088 BFGS: 380 12:31:22 -21.494883 0.468699 BFGS: 381 12:31:22 -21.518455 0.472804 BFGS: 382 12:31:22 -21.541853 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12:31:27 -22.127627 0.494493 BFGS: 409 12:31:27 -22.152015 0.490705 BFGS: 410 12:31:27 -22.176699 0.486036 BFGS: 411 12:31:28 -22.201268 0.482744 BFGS: 412 12:31:28 -22.225401 0.478096 BFGS: 413 12:31:28 -22.249104 0.475489 BFGS: 414 12:31:28 -22.272435 0.470574 BFGS: 415 12:31:28 -22.295377 0.468878 BFGS: 416 12:31:29 -22.318001 0.463163 BFGS: 417 12:31:29 -22.340261 0.462946 BFGS: 418 12:31:29 -22.362259 0.455493 BFGS: 419 12:31:29 -22.383894 0.457919 BFGS: 420 12:31:29 -22.405331 0.447119 BFGS: 421 12:31:30 -22.426383 0.453983 BFGS: 422 12:31:30 -22.447316 0.438231 BFGS: 423 12:31:30 -22.467827 0.449738 BFGS: 424 12:31:30 -22.488279 0.431535 BFGS: 425 12:31:30 -22.508319 0.442247 BFGS: 426 12:31:30 -22.528281 0.427899 BFGS: 427 12:31:31 -22.547899 0.433568 BFGS: 428 12:31:31 -22.567390 0.424144 BFGS: 429 12:31:31 -22.586603 0.425851 BFGS: 430 12:31:31 -22.605656 0.419428 BFGS: 431 12:31:31 -22.624472 0.418957 BFGS: 432 12:31:32 -22.643114 0.414083 BFGS: 433 12:31:32 -22.661545 0.412550 BFGS: 434 12:31:32 -22.679802 0.408582 BFGS: 435 12:31:32 -22.697866 0.406556 BFGS: 436 12:31:32 -22.715762 0.403098 BFGS: 437 12:31:33 -22.733480 0.400829 BFGS: 438 12:31:33 -22.751036 0.397676 BFGS: 439 12:31:33 -22.768419 0.395189 BFGS: 440 12:31:33 -22.785623 0.391466 BFGS: 441 12:31:33 -22.802628 0.387990 BFGS: 442 12:31:33 -22.819426 0.383594 BFGS: 443 12:31:34 -22.836001 0.379321 BFGS: 444 12:31:34 -22.852351 0.374358 BFGS: 445 12:31:34 -22.868464 0.369475 BFGS: 446 12:31:34 -22.884339 0.364074 BFGS: 447 12:31:35 -22.899974 0.358750 BFGS: 448 12:31:35 -22.915376 0.353345 BFGS: 449 12:31:35 -22.930548 0.348462 BFGS: 450 12:31:35 -22.945463 0.341648 BFGS: 451 12:31:35 -22.960072 0.332753 BFGS: 452 12:31:36 -22.974346 0.322960 BFGS: 453 12:31:36 -22.988287 0.312375 BFGS: 454 12:31:36 -23.001906 0.301976 BFGS: 455 12:31:36 -23.015231 0.291693 BFGS: 456 12:31:36 -23.028285 0.282181 BFGS: 457 12:31:37 -23.041094 0.273170 BFGS: 458 12:31:37 -23.053678 0.265124 BFGS: 459 12:31:37 -23.066057 0.257630 BFGS: 460 12:31:37 -23.078242 0.251054 BFGS: 461 12:31:37 -23.090248 0.244919 BFGS: 462 12:31:38 -23.102080 0.239589 BFGS: 463 12:31:38 -23.113750 0.234543 BFGS: 464 12:31:38 -23.125259 0.230199 BFGS: 465 12:31:38 -23.136615 0.225983 BFGS: 466 12:31:38 -23.147820 0.222402 BFGS: 467 12:31:39 -23.158880 0.218802 BFGS: 468 12:31:39 -23.169793 0.215816 BFGS: 469 12:31:39 -23.180569 0.212669 BFGS: 470 12:31:39 -23.191202 0.210157 BFGS: 471 12:31:40 -23.201705 0.207344 BFGS: 472 12:31:40 -23.212066 0.205226 BFGS: 473 12:31:40 -23.222303 0.202659 BFGS: 474 12:31:40 -23.232400 0.200876 BFGS: 475 12:31:40 -23.242381 0.198500 BFGS: 476 12:31:40 -23.252221 0.196994 BFGS: 477 12:31:40 -23.261955 0.194804 BFGS: 478 12:31:41 -23.271541 0.193484 BFGS: 479 12:31:41 -23.281037 0.191559 BFGS: 480 12:31:41 -23.290375 0.190240 BFGS: 481 12:31:41 -23.299640 0.188779 BFGS: 482 12:31:41 -23.308738 0.187171 BFGS: 483 12:31:42 -23.317774 0.186347 BFGS: 484 12:31:42 -23.326643 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12:31:46 -23.522142 0.160049 BFGS: 511 12:31:46 -23.528404 0.159227 BFGS: 512 12:31:46 -23.534579 0.158345 BFGS: 513 12:31:47 -23.540670 0.157522 BFGS: 514 12:31:47 -23.546676 0.156646 BFGS: 515 12:31:47 -23.552597 0.155818 BFGS: 516 12:31:47 -23.558436 0.154944 BFGS: 517 12:31:47 -23.564192 0.154109 BFGS: 518 12:31:47 -23.569867 0.153232 BFGS: 519 12:31:48 -23.575460 0.152386 BFGS: 520 12:31:48 -23.580973 0.151502 BFGS: 521 12:31:48 -23.586406 0.150643 BFGS: 522 12:31:48 -23.591760 0.149746 BFGS: 523 12:31:48 -23.597035 0.148871 BFGS: 524 12:31:49 -23.602233 0.147960 BFGS: 525 12:31:49 -23.607354 0.147066 BFGS: 526 12:31:49 -23.612399 0.146136 BFGS: 527 12:31:49 -23.617368 0.145221 BFGS: 528 12:31:49 -23.622262 0.144269 BFGS: 529 12:31:49 -23.627082 0.143330 BFGS: 530 12:31:50 -23.631828 0.142354 BFGS: 531 12:31:50 -23.636501 0.141390 BFGS: 532 12:31:50 -23.641102 0.140387 BFGS: 533 12:31:50 -23.645632 0.139394 BFGS: 534 12:31:50 -23.650090 0.138363 BFGS: 535 12:31:50 -23.654479 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12:31:54 -23.746161 0.104400 BFGS: 562 12:31:55 -23.748914 0.102827 BFGS: 563 12:31:55 -23.751615 0.101370 BFGS: 564 12:31:55 -23.754264 0.099758 BFGS: 565 12:31:55 -23.756862 0.098296 BFGS: 566 12:31:55 -23.759410 0.096646 BFGS: 567 12:31:55 -23.761907 0.095189 BFGS: 568 12:31:56 -23.764354 0.093495 BFGS: 569 12:31:56 -23.766751 0.092053 BFGS: 570 12:31:56 -23.769099 0.090309 BFGS: 571 12:31:56 -23.771397 0.088895 BFGS: 572 12:31:56 -23.773647 0.087090 BFGS: 573 12:31:56 -23.775848 0.085722 BFGS: 574 12:31:57 -23.778002 0.083839 BFGS: 575 12:31:57 -23.780108 0.082541 BFGS: 576 12:31:57 -23.782166 0.080554 BFGS: 577 12:31:57 -23.784178 0.079360 BFGS: 578 12:31:57 -23.786142 0.077233 BFGS: 579 12:31:57 -23.788061 0.076192 BFGS: 580 12:31:58 -23.789934 0.073871 BFGS: 581 12:31:58 -23.791762 0.073051 BFGS: 582 12:31:58 -23.793544 0.070458 BFGS: 583 12:31:58 -23.795282 0.069959 BFGS: 584 12:31:58 -23.796976 0.066982 BFGS: 585 12:31:58 -23.798626 0.066939 BFGS: 586 12:31:58 -23.800233 0.063427 BFGS: 587 12:31:59 -23.801797 0.064017 BFGS: 588 12:31:59 -23.803318 0.059789 BFGS: 589 12:31:59 -23.804798 0.061197 BFGS: 590 12:31:59 -23.806235 0.056101 BFGS: 591 12:31:59 -23.807632 0.058421 BFGS: 592 12:31:59 -23.808988 0.052486 BFGS: 593 12:32:00 -23.810305 0.055529 BFGS: 594 12:32:00 -23.811581 0.049143 BFGS: 595 12:32:00 -23.812819 0.052345 BFGS: 596 12:32:00 -23.814017 0.046181 BFGS: 597 12:32:00 -23.815179 0.048876 BFGS: 598 12:32:00 -23.816302 0.043483 BFGS: 599 12:32:01 -23.817389 0.045314 BFGS: 600 12:32:01 -23.818439 0.040856 BFGS: 601 12:32:01 -23.819454 0.041827 BFGS: 602 12:32:01 -23.820434 0.038195 BFGS: 603 12:32:01 -23.821379 0.038478 BFGS: 604 12:32:01 -23.822290 0.035481 BFGS: 605 12:32:01 -23.823168 0.035271 BFGS: 606 12:32:02 -23.824014 0.032736 BFGS: 607 12:32:02 -23.824827 0.032188 BFGS: 608 12:32:02 -23.825609 0.029987 BFGS: 609 12:32:02 -23.826361 0.029216 BFGS: 610 12:32:02 -23.827083 0.027257 BFGS: 611 12:32:02 -23.827775 0.026344 BFGS: 612 12:32:02 -23.828439 0.024565 BFGS: 613 12:32:03 -23.829075 0.023566 BFGS: 614 12:32:03 -23.829684 0.021928 BFGS: 615 12:32:03 -23.830267 0.020877 BFGS: 616 12:32:03 -23.830824 0.019343 BFGS: 617 12:32:03 -23.831356 0.018262 BFGS: 618 12:32:03 -23.831864 0.016814 BFGS: 619 12:32:03 -23.832348 0.015724 BFGS: 620 12:32:04 -23.832810 0.015223 BFGS: 621 12:32:04 -23.833249 0.014886 BFGS: 622 12:32:04 -23.833668 0.014547 BFGS: 623 12:32:04 -23.834065 0.014205 BFGS: 624 12:32:04 -23.834443 0.013862 BFGS: 625 12:32:04 -23.834801 0.013517 BFGS: 626 12:32:05 -23.835141 0.013170 BFGS: 627 12:32:05 -23.835462 0.012822 BFGS: 628 12:32:05 -23.835766 0.012473 BFGS: 629 12:32:05 -23.836053 0.012122 BFGS: 630 12:32:05 -23.836324 0.011771 BFGS: 631 12:32:05 -23.836579 0.011418 BFGS: 632 12:32:05 -23.836820 0.011405 BFGS: 633 12:32:05 -23.837046 0.011799 BFGS: 634 12:32:06 -23.837259 0.012175 BFGS: 635 12:32:06 -23.837459 0.012535 BFGS: 636 12:32:06 -23.837646 0.012876 BFGS: 637 12:32:06 -23.837822 0.013197 BFGS: 638 12:32:06 -23.837988 0.013499 BFGS: 639 12:32:06 -23.838143 0.013780 BFGS: 640 12:32:06 -23.838288 0.014041 BFGS: 641 12:32:07 -23.838424 0.014281 BFGS: 642 12:32:07 -23.838552 0.014500 BFGS: 643 12:32:07 -23.838673 0.014698 BFGS: 644 12:32:07 -23.838786 0.014876 BFGS: 645 12:32:07 -23.838893 0.015035 BFGS: 646 12:32:07 -23.838994 0.015170 BFGS: 647 12:32:08 -23.839090 0.015279 BFGS: 648 12:32:08 -23.839180 0.015360 BFGS: 649 12:32:08 -23.839266 0.015414 BFGS: 650 12:32:08 -23.839346 0.015441 BFGS: 651 12:32:08 -23.839423 0.015441 BFGS: 652 12:32:08 -23.839495 0.015415 BFGS: 653 12:32:09 -23.839564 0.015364 BFGS: 654 12:32:09 -23.839630 0.015288 BFGS: 655 12:32:09 -23.839692 0.015189 BFGS: 656 12:32:09 -23.839751 0.015066 BFGS: 657 12:32:09 -23.839808 0.014922 BFGS: 658 12:32:09 -23.839862 0.014758 BFGS: 659 12:32:09 -23.839913 0.014575 BFGS: 660 12:32:10 -23.839963 0.014375 BFGS: 661 12:32:10 -23.840010 0.014160 BFGS: 662 12:32:10 -23.840056 0.013930 BFGS: 663 12:32:10 -23.840100 0.013687 BFGS: 664 12:32:10 -23.840143 0.013434 BFGS: 665 12:32:10 -23.840183 0.013171 BFGS: 666 12:32:11 -23.840223 0.012898 BFGS: 667 12:32:11 -23.840261 0.012617 BFGS: 668 12:32:11 -23.840297 0.012329 BFGS: 669 12:32:11 -23.840332 0.012034 BFGS: 670 12:32:11 -23.840366 0.011733 BFGS: 671 12:32:11 -23.840398 0.011428 BFGS: 672 12:32:11 -23.840430 0.011118 BFGS: 673 12:32:12 -23.840460 0.010807 BFGS: 674 12:32:12 -23.840489 0.010492 BFGS: 675 12:32:12 -23.840517 0.010178 BFGS: 676 12:32:12 -23.840544 0.009862 BFGS: 677 12:32:12 -23.840570 0.009550 BFGS: 678 12:32:12 -23.840595 0.009236 BFGS: 679 12:32:13 -23.840620 0.008927 BFGS: 680 12:32:13 -23.840643 0.008618 BFGS: 681 12:32:13 -23.840665 0.008315 BFGS: 682 12:32:13 -23.840687 0.008013 BFGS: 683 12:32:13 -23.840708 0.007716 BFGS: 684 12:32:13 -23.840728 0.007422 BFGS: 685 12:32:13 -23.840747 0.007132 BFGS: 686 12:32:14 -23.840765 0.006846 BFGS: 687 12:32:14 -23.840783 0.006564 BFGS: 688 12:32:14 -23.840800 0.006286 BFGS: 689 12:32:14 -23.840816 0.006013 BFGS: 690 12:32:14 -23.840831 0.005744 BFGS: 691 12:32:14 -23.840846 0.005479 BFGS: 692 12:32:14 -23.840860 0.005219 BFGS: 693 12:32:15 -23.840873 0.004964 BFGS: 694 12:32:15 -23.840885 0.004714 BFGS: 695 12:32:15 -23.840897 0.004469 BFGS: 696 12:32:15 -23.840908 0.004229 BFGS: 697 12:32:15 -23.840919 0.003994 BFGS: 698 12:32:15 -23.840929 0.003765 BFGS: 699 12:32:15 -23.840938 0.003541 BFGS: 700 12:32:16 -23.840947 0.003323 BFGS: 701 12:32:16 -23.840955 0.003110 BFGS: 702 12:32:16 -23.840963 0.002903 BFGS: 703 12:32:16 -23.840970 0.002702 BFGS: 704 12:32:16 -23.840976 0.002507 BFGS: 705 12:32:16 -23.840983 0.002318 BFGS: 706 12:32:17 -23.840988 0.002135 BFGS: 707 12:32:17 -23.840993 0.001959 BFGS: 708 12:32:17 -23.840998 0.001789 BFGS: 709 12:32:17 -23.841002 0.001625 BFGS: 710 12:32:17 -23.841006 0.001468 BFGS: 711 12:32:17 -23.841010 0.001318 BFGS: 712 12:32:17 -23.841013 0.001175 BFGS: 713 12:32:18 -23.841015 0.001275 BFGS: 714 12:32:18 -23.841018 0.001090 BFGS: 715 12:32:18 -23.841020 0.001233 BFGS: 716 12:32:18 -23.841022 0.000974 BFGS: 717 12:32:18 -23.841023 0.001177 BFGS: 718 12:32:18 -23.841025 0.000803 BFGS: 719 12:32:19 -23.841026 0.001121 BFGS: 720 12:32:19 -23.841027 0.000567 BFGS: 721 12:32:19 -23.841027 0.001078 BFGS: 722 12:32:19 -23.841028 0.000293 BFGS: 723 12:32:19 -23.841028 0.000988 BFGS: 724 12:32:19 -23.841029 0.000121 BFGS: 725 12:32:19 -23.841029 0.000734 BFGS: 726 12:32:20 -23.841029 0.000031 BFGS: 727 12:32:20 -23.841029 0.000473 BFGS: 728 12:32:20 -23.841029 0.000098 BFGS: 729 12:32:20 -23.841029 0.000067 BFGS: 730 12:32:20 -23.841029 0.000013 BFGS: 731 12:32:20 -23.841029 0.000002 BFGS: 732 12:32:21 -23.841029 0.000002 BFGS: 733 12:32:21 -23.841029 0.000001 BFGS: 734 12:32:21 -23.841029 0.000000 BFGS: 735 12:32:21 -23.841029 0.000000 BFGS: 736 12:32:21 -23.841029 0.000001 BFGS: 737 12:32:21 -23.841029 0.000013 BFGS: 738 12:32:21 -23.841029 0.000001 BFGS: 739 12:32:22 -23.841029 0.000002 BFGS: 740 12:32:22 -23.841029 0.000005 BFGS: 741 12:32:22 -23.841029 0.000002 BFGS: 742 12:32:22 -23.841029 0.000001 BFGS: 743 12:32:22 -23.841029 0.000000 BFGS: 744 12:32:22 -23.841029 0.000000 BFGS: 745 12:32:22 -23.841029 0.000000 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