element(s): ['H', 'W'] AFLOW prototype label: A3B_mP8_11_3e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1266', '0.61128233', '0.64317481', '105.1208', '0.89923079', '0.58352472', '0.14026994', '0.090523082', '0.65468773', '0.0047290463', '0.30566811', '0.64915262'] Parameter values for parameter set 1: ['6.7247', '0.4555891', '0.45784942', '101.6439', '0.81492628', '0.44594847', '0.18677562', '0.10108061', '0.63176888', '0.92587841', '0.36260902', '0.673009'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.41647528 0.25 0.89923079] [0.90947692 0.25 0.14026994] [0.99527095 0.25 0.65468773] [0.35084738 0.25 0.30566811]] spacegroup = 11 cell = [[3.2973, 0, 0], [0, 3.1338, 0], [1.3372991688436, 0, 4.9491068379062]] ========================================= Step Time Energy fmax BFGS: 0 15:45:17 -8.527365 1.3452 BFGS: 1 15:45:17 -8.618732 0.9916 BFGS: 2 15:45:17 -8.795149 0.7609 BFGS: 3 15:45:17 -8.919073 0.8361 BFGS: 4 15:45:17 -9.027857 1.0361 BFGS: 5 15:45:17 -9.045418 2.4204 BFGS: 6 15:45:17 -9.153554 1.5589 BFGS: 7 15:45:17 -9.272018 1.3461 BFGS: 8 15:45:17 -9.377953 1.3134 BFGS: 9 15:45:17 -9.474476 1.2784 BFGS: 10 15:45:17 -9.562899 1.2375 BFGS: 11 15:45:17 -9.644320 1.1774 BFGS: 12 15:45:17 -9.717530 1.0997 BFGS: 13 15:45:17 -9.783576 1.0271 BFGS: 14 15:45:17 -9.844015 0.9668 BFGS: 15 15:45:17 -9.899357 0.9217 BFGS: 16 15:45:17 -9.944410 0.9097 BFGS: 17 15:45:17 -9.986548 0.9849 BFGS: 18 15:45:17 -10.032171 1.1431 BFGS: 19 15:45:18 -10.080118 1.1806 BFGS: 20 15:45:18 -10.128582 1.1583 BFGS: 21 15:45:18 -10.176040 1.1179 BFGS: 22 15:45:18 -10.221807 1.0741 BFGS: 23 15:45:18 -10.265933 1.0305 BFGS: 24 15:45:18 -10.308660 0.9886 BFGS: 25 15:45:18 -10.350005 0.9558 BFGS: 26 15:45:18 -10.390197 0.9346 BFGS: 27 15:45:18 -10.430837 0.9136 BFGS: 28 15:45:18 -10.472710 0.8922 BFGS: 29 15:45:18 -10.516210 0.8701 BFGS: 30 15:45:18 -10.560744 0.8478 BFGS: 31 15:45:18 -10.605536 0.8265 BFGS: 32 15:45:18 -10.649915 0.8050 BFGS: 33 15:45:18 -10.693393 0.7790 BFGS: 34 15:45:18 -10.735551 0.7483 BFGS: 35 15:45:18 -10.776243 0.7146 BFGS: 36 15:45:18 -10.815380 0.6909 BFGS: 37 15:45:18 -10.852885 0.6684 BFGS: 38 15:45:18 -10.888693 0.6443 BFGS: 39 15:45:18 -10.922756 0.6187 BFGS: 40 15:45:18 -10.955039 0.5916 BFGS: 41 15:45:18 -10.985520 0.5632 BFGS: 42 15:45:18 -11.014191 0.5341 BFGS: 43 15:45:18 -11.041370 0.5128 BFGS: 44 15:45:18 -11.067582 0.4993 BFGS: 45 15:45:18 -11.092946 0.4866 BFGS: 46 15:45:18 -11.117486 0.4742 BFGS: 47 15:45:18 -11.141231 0.4621 BFGS: 48 15:45:18 -11.164211 0.4503 BFGS: 49 15:45:18 -11.186456 0.4389 BFGS: 50 15:45:18 -11.207997 0.4279 BFGS: 51 15:45:18 -11.228866 0.4173 BFGS: 52 15:45:18 -11.249099 0.4071 BFGS: 53 15:45:18 -11.268732 0.3974 BFGS: 54 15:45:18 -11.287801 0.3882 BFGS: 55 15:45:18 -11.306347 0.3795 BFGS: 56 15:45:18 -11.324407 0.3713 BFGS: 57 15:45:18 -11.342020 0.3636 BFGS: 58 15:45:18 -11.359227 0.3564 BFGS: 59 15:45:18 -11.376064 0.3652 BFGS: 60 15:45:18 -11.392570 0.3742 BFGS: 61 15:45:18 -11.408781 0.3830 BFGS: 62 15:45:18 -11.424732 0.3914 BFGS: 63 15:45:18 -11.440454 0.3996 BFGS: 64 15:45:18 -11.455980 0.4075 BFGS: 65 15:45:18 -11.471336 0.4151 BFGS: 66 15:45:18 -11.486550 0.4223 BFGS: 67 15:45:18 -11.501638 0.4294 BFGS: 68 15:45:18 -11.516603 0.4362 BFGS: 69 15:45:18 -11.531448 0.4427 BFGS: 70 15:45:18 -11.546178 0.4491 BFGS: 71 15:45:18 -11.560796 0.4553 BFGS: 72 15:45:18 -11.575302 0.4612 BFGS: 73 15:45:18 -11.589683 0.4670 BFGS: 74 15:45:18 -11.603896 0.4726 BFGS: 75 15:45:18 -11.617895 0.4780 BFGS: 76 15:45:18 -11.631659 0.4833 BFGS: 77 15:45:18 -11.645188 0.4885 BFGS: 78 15:45:18 -11.658502 0.4937 BFGS: 79 15:45:18 -11.671635 0.4987 BFGS: 80 15:45:18 -11.684622 0.5037 BFGS: 81 15:45:18 -11.697504 0.5087 BFGS: 82 15:45:18 -11.710315 0.5135 BFGS: 83 15:45:18 -11.723087 0.5183 BFGS: 84 15:45:18 -11.735843 0.5230 BFGS: 85 15:45:18 -11.748605 0.5276 BFGS: 86 15:45:18 -11.761390 0.5321 BFGS: 87 15:45:18 -11.774213 0.5364 BFGS: 88 15:45:18 -11.787083 0.5406 BFGS: 89 15:45:18 -11.800010 0.5448 BFGS: 90 15:45:18 -11.812997 0.5490 BFGS: 91 15:45:18 -11.826048 0.5533 BFGS: 92 15:45:18 -11.839163 0.5576 BFGS: 93 15:45:18 -11.852345 0.5619 BFGS: 94 15:45:18 -11.865594 0.5663 BFGS: 95 15:45:18 -11.878911 0.5706 BFGS: 96 15:45:18 -11.892295 0.5751 BFGS: 97 15:45:18 -11.905745 0.5796 BFGS: 98 15:45:18 -11.919264 0.5843 BFGS: 99 15:45:18 -11.932853 0.5889 BFGS: 100 15:45:18 -11.946513 0.5937 BFGS: 101 15:45:18 -11.960246 0.5985 BFGS: 102 15:45:18 -11.974054 0.6034 BFGS: 103 15:45:19 -11.987940 0.6083 BFGS: 104 15:45:19 -12.001906 0.6133 BFGS: 105 15:45:19 -12.015955 0.6184 BFGS: 106 15:45:19 -12.030089 0.6236 BFGS: 107 15:45:19 -12.044312 0.6288 BFGS: 108 15:45:19 -12.058627 0.6341 BFGS: 109 15:45:19 -12.073038 0.6395 BFGS: 110 15:45:19 -12.087549 0.6450 BFGS: 111 15:45:19 -12.102163 0.6506 BFGS: 112 15:45:19 -12.116886 0.6563 BFGS: 113 15:45:19 -12.131721 0.6620 BFGS: 114 15:45:19 -12.146674 0.6679 BFGS: 115 15:45:19 -12.161747 0.6739 BFGS: 116 15:45:19 -12.176946 0.6800 BFGS: 117 15:45:19 -12.192276 0.6870 BFGS: 118 15:45:19 -12.207738 0.6975 BFGS: 119 15:45:19 -12.223332 0.7079 BFGS: 120 15:45:19 -12.239056 0.7182 BFGS: 121 15:45:19 -12.254908 0.7284 BFGS: 122 15:45:19 -12.270885 0.7384 BFGS: 123 15:45:19 -12.286984 0.7483 BFGS: 124 15:45:19 -12.303201 0.7580 BFGS: 125 15:45:19 -12.319532 0.7675 BFGS: 126 15:45:19 -12.335975 0.7768 BFGS: 127 15:45:19 -12.352524 0.7859 BFGS: 128 15:45:19 -12.369176 0.7948 BFGS: 129 15:45:19 -12.385926 0.8034 BFGS: 130 15:45:19 -12.402769 0.8117 BFGS: 131 15:45:19 -12.419698 0.8198 BFGS: 132 15:45:19 -12.436707 0.8276 BFGS: 133 15:45:19 -12.453791 0.8352 BFGS: 134 15:45:19 -12.470944 0.8425 BFGS: 135 15:45:19 -12.488161 0.8494 BFGS: 136 15:45:19 -12.505436 0.8561 BFGS: 137 15:45:19 -12.522765 0.8624 BFGS: 138 15:45:19 -12.540141 0.8684 BFGS: 139 15:45:19 -12.557560 0.8741 BFGS: 140 15:45:19 -12.575016 0.8793 BFGS: 141 15:45:19 -12.592504 0.8842 BFGS: 142 15:45:19 -12.610020 0.8887 BFGS: 143 15:45:19 -12.627558 0.8928 BFGS: 144 15:45:19 -12.645112 0.8987 BFGS: 145 15:45:19 -12.662671 0.9045 BFGS: 146 15:45:19 -12.680229 0.9100 BFGS: 147 15:45:19 -12.697774 0.9152 BFGS: 148 15:45:19 -12.715299 0.9200 BFGS: 149 15:45:19 -12.732794 0.9244 BFGS: 150 15:45:19 -12.750252 0.9284 BFGS: 151 15:45:19 -12.767665 0.9320 BFGS: 152 15:45:19 -12.785028 0.9351 BFGS: 153 15:45:19 -12.802336 0.9378 BFGS: 154 15:45:19 -12.819589 0.9401 BFGS: 155 15:45:19 -12.836786 0.9420 BFGS: 156 15:45:19 -12.853931 0.9435 BFGS: 157 15:45:19 -12.871025 0.9445 BFGS: 158 15:45:19 -12.888073 0.9453 BFGS: 159 15:45:19 -12.905076 0.9458 BFGS: 160 15:45:19 -12.922038 0.9463 BFGS: 161 15:45:19 -12.938963 0.9466 BFGS: 162 15:45:19 -12.955854 0.9468 BFGS: 163 15:45:19 -12.972716 0.9467 BFGS: 164 15:45:19 -12.989551 0.9464 BFGS: 165 15:45:19 -13.006364 0.9459 BFGS: 166 15:45:19 -13.023158 0.9450 BFGS: 167 15:45:19 -13.039934 0.9438 BFGS: 168 15:45:19 -13.056693 0.9423 BFGS: 169 15:45:19 -13.073441 0.9405 BFGS: 170 15:45:19 -13.090183 0.9385 BFGS: 171 15:45:19 -13.106924 0.9363 BFGS: 172 15:45:19 -13.123665 0.9341 BFGS: 173 15:45:19 -13.140410 0.9320 BFGS: 174 15:45:19 -13.157163 0.9301 BFGS: 175 15:45:19 -13.173929 0.9285 BFGS: 176 15:45:19 -13.190711 0.9276 BFGS: 177 15:45:19 -13.207517 0.9274 BFGS: 178 15:45:19 -13.224356 0.9285 BFGS: 179 15:45:19 -13.241241 0.9311 BFGS: 180 15:45:19 -13.258187 0.9342 BFGS: 181 15:45:19 -13.275198 0.9369 BFGS: 182 15:45:19 -13.292270 0.9392 BFGS: 183 15:45:19 -13.309401 0.9410 BFGS: 184 15:45:19 -13.326588 0.9424 BFGS: 185 15:45:19 -13.343827 0.9434 BFGS: 186 15:45:19 -13.361114 0.9439 BFGS: 187 15:45:19 -13.378447 0.9440 BFGS: 188 15:45:19 -13.395822 0.9436 BFGS: 189 15:45:19 -13.413235 0.9428 BFGS: 190 15:45:19 -13.430682 0.9415 BFGS: 191 15:45:19 -13.448158 0.9398 BFGS: 192 15:45:19 -13.465661 0.9376 BFGS: 193 15:45:19 -13.483188 0.9349 BFGS: 194 15:45:19 -13.500733 0.9318 BFGS: 195 15:45:19 -13.518293 0.9282 BFGS: 196 15:45:19 -13.535860 0.9242 BFGS: 197 15:45:19 -13.553426 0.9198 BFGS: 198 15:45:19 -13.570981 0.9150 BFGS: 199 15:45:19 -13.588514 0.9098 BFGS: 200 15:45:19 -13.606015 0.9042 BFGS: 201 15:45:19 -13.623471 0.8982 BFGS: 202 15:45:19 -13.640865 0.8919 BFGS: 203 15:45:19 -13.658209 0.8852 BFGS: 204 15:45:19 -13.675513 0.8781 BFGS: 205 15:45:19 -13.692787 0.8706 BFGS: 206 15:45:19 -13.710032 0.8628 BFGS: 207 15:45:19 -13.727249 0.8544 BFGS: 208 15:45:19 -13.744431 0.8457 BFGS: 209 15:45:19 -13.761567 0.8367 BFGS: 210 15:45:19 -13.778637 0.8273 BFGS: 211 15:45:19 -13.795618 0.8176 BFGS: 212 15:45:19 -13.812482 0.8077 BFGS: 213 15:45:19 -13.829201 0.7977 BFGS: 214 15:45:19 -13.845745 0.7874 BFGS: 215 15:45:19 -13.862085 0.7772 BFGS: 216 15:45:19 -13.878204 0.7711 BFGS: 217 15:45:19 -13.894091 0.7791 BFGS: 218 15:45:19 -13.909735 0.7844 BFGS: 219 15:45:19 -13.925127 0.7874 BFGS: 220 15:45:19 -13.940263 0.7885 BFGS: 221 15:45:19 -13.955138 0.7879 BFGS: 222 15:45:19 -13.969751 0.7859 BFGS: 223 15:45:19 -13.984103 0.7827 BFGS: 224 15:45:19 -13.998196 0.7786 BFGS: 225 15:45:19 -14.012032 0.7738 BFGS: 226 15:45:19 -14.025614 0.7683 BFGS: 227 15:45:19 -14.038948 0.7625 BFGS: 228 15:45:19 -14.052038 0.7565 BFGS: 229 15:45:19 -14.064896 0.7500 BFGS: 230 15:45:19 -14.077528 0.7431 BFGS: 231 15:45:19 -14.089942 0.7360 BFGS: 232 15:45:19 -14.102144 0.7281 BFGS: 233 15:45:19 -14.114140 0.7194 BFGS: 234 15:45:19 -14.125935 0.7097 BFGS: 235 15:45:19 -14.137530 0.6990 BFGS: 236 15:45:19 -14.148929 0.6874 BFGS: 237 15:45:19 -14.160136 0.6749 BFGS: 238 15:45:19 -14.171152 0.6619 BFGS: 239 15:45:19 -14.181975 0.6486 BFGS: 240 15:45:19 -14.192608 0.6354 BFGS: 241 15:45:19 -14.203051 0.6226 BFGS: 242 15:45:19 -14.213307 0.6101 BFGS: 243 15:45:19 -14.223379 0.5979 BFGS: 244 15:45:19 -14.233271 0.5861 BFGS: 245 15:45:19 -14.242988 0.5746 BFGS: 246 15:45:19 -14.252534 0.5636 BFGS: 247 15:45:19 -14.261914 0.5528 BFGS: 248 15:45:19 -14.271133 0.5421 BFGS: 249 15:45:19 -14.280189 0.5310 BFGS: 250 15:45:19 -14.289081 0.5196 BFGS: 251 15:45:19 -14.297807 0.5079 BFGS: 252 15:45:19 -14.306367 0.4957 BFGS: 253 15:45:19 -14.314759 0.4829 BFGS: 254 15:45:19 -14.322982 0.4696 BFGS: 255 15:45:19 -14.331035 0.4558 BFGS: 256 15:45:19 -14.338918 0.4416 BFGS: 257 15:45:19 -14.346629 0.4269 BFGS: 258 15:45:19 -14.354169 0.4119 BFGS: 259 15:45:19 -14.361537 0.3966 BFGS: 260 15:45:19 -14.368736 0.3810 BFGS: 261 15:45:19 -14.375764 0.3653 BFGS: 262 15:45:19 -14.382624 0.3495 BFGS: 263 15:45:19 -14.389316 0.3336 BFGS: 264 15:45:19 -14.395842 0.3177 BFGS: 265 15:45:19 -14.402204 0.3018 BFGS: 266 15:45:19 -14.408404 0.2860 BFGS: 267 15:45:19 -14.414444 0.2703 BFGS: 268 15:45:19 -14.420326 0.2548 BFGS: 269 15:45:19 -14.426054 0.2394 BFGS: 270 15:45:19 -14.431630 0.2244 BFGS: 271 15:45:19 -14.437056 0.2095 BFGS: 272 15:45:19 -14.442336 0.1948 BFGS: 273 15:45:19 -14.447474 0.1805 BFGS: 274 15:45:19 -14.452472 0.1701 BFGS: 275 15:45:19 -14.457332 0.1612 BFGS: 276 15:45:19 -14.462055 0.1527 BFGS: 277 15:45:19 -14.466644 0.1447 BFGS: 278 15:45:19 -14.471102 0.1391 BFGS: 279 15:45:19 -14.475429 0.1455 BFGS: 280 15:45:19 -14.479630 0.1523 BFGS: 281 15:45:19 -14.483706 0.1595 BFGS: 282 15:45:19 -14.487661 0.1670 BFGS: 283 15:45:19 -14.491500 0.1746 BFGS: 284 15:45:20 -14.495227 0.1819 BFGS: 285 15:45:20 -14.498846 0.1902 BFGS: 286 15:45:20 -14.502350 0.2021 BFGS: 287 15:45:20 -14.505741 0.2171 BFGS: 288 15:45:20 -14.509024 0.2347 BFGS: 289 15:45:20 -14.512214 0.2543 BFGS: 290 15:45:20 -14.515328 0.2751 BFGS: 291 15:45:20 -14.518386 0.2965 BFGS: 292 15:45:20 -14.521413 0.3176 BFGS: 293 15:45:20 -14.524432 0.3381 BFGS: 294 15:45:20 -14.527462 0.3575 BFGS: 295 15:45:20 -14.530521 0.3754 BFGS: 296 15:45:20 -14.533622 0.3915 BFGS: 297 15:45:20 -14.536773 0.4059 BFGS: 298 15:45:20 -14.539980 0.4185 BFGS: 299 15:45:20 -14.543244 0.4292 BFGS: 300 15:45:20 -14.546565 0.4381 BFGS: 301 15:45:20 -14.549937 0.4451 BFGS: 302 15:45:20 -14.553355 0.4505 BFGS: 303 15:45:20 -14.556813 0.4544 BFGS: 304 15:45:20 -14.560306 0.4569 BFGS: 305 15:45:20 -14.563827 0.4581 BFGS: 306 15:45:20 -14.567373 0.4583 BFGS: 307 15:45:20 -14.570940 0.4575 BFGS: 308 15:45:20 -14.574523 0.4558 BFGS: 309 15:45:20 -14.578120 0.4535 BFGS: 310 15:45:20 -14.581728 0.4505 BFGS: 311 15:45:20 -14.585346 0.4469 BFGS: 312 15:45:20 -14.588971 0.4430 BFGS: 313 15:45:20 -14.592604 0.4386 BFGS: 314 15:45:20 -14.596243 0.4340 BFGS: 315 15:45:20 -14.599888 0.4291 BFGS: 316 15:45:20 -14.603539 0.4240 BFGS: 317 15:45:20 -14.607196 0.4188 BFGS: 318 15:45:20 -14.610860 0.4136 BFGS: 319 15:45:20 -14.614529 0.4082 BFGS: 320 15:45:20 -14.618206 0.4029 BFGS: 321 15:45:20 -14.621890 0.3975 BFGS: 322 15:45:20 -14.625581 0.3922 BFGS: 323 15:45:20 -14.629282 0.3868 BFGS: 324 15:45:20 -14.632991 0.3815 BFGS: 325 15:45:20 -14.636710 0.3763 BFGS: 326 15:45:20 -14.640438 0.3711 BFGS: 327 15:45:20 -14.644177 0.3659 BFGS: 328 15:45:20 -14.647925 0.3608 BFGS: 329 15:45:20 -14.651683 0.3558 BFGS: 330 15:45:20 -14.655452 0.3509 BFGS: 331 15:45:20 -14.659231 0.3474 BFGS: 332 15:45:20 -14.663020 0.3533 BFGS: 333 15:45:20 -14.666819 0.3590 BFGS: 334 15:45:20 -14.670628 0.3646 BFGS: 335 15:45:20 -14.674446 0.3701 BFGS: 336 15:45:20 -14.678275 0.3756 BFGS: 337 15:45:20 -14.682112 0.3809 BFGS: 338 15:45:20 -14.685959 0.3862 BFGS: 339 15:45:20 -14.689815 0.3915 BFGS: 340 15:45:20 -14.693680 0.3968 BFGS: 341 15:45:20 -14.697554 0.4021 BFGS: 342 15:45:20 -14.701436 0.4074 BFGS: 343 15:45:20 -14.705327 0.4127 BFGS: 344 15:45:20 -14.709225 0.4181 BFGS: 345 15:45:20 -14.713132 0.4236 BFGS: 346 15:45:20 -14.717047 0.4292 BFGS: 347 15:45:20 -14.720970 0.4349 BFGS: 348 15:45:20 -14.724900 0.4407 BFGS: 349 15:45:20 -14.728838 0.4466 BFGS: 350 15:45:20 -14.732783 0.4526 BFGS: 351 15:45:20 -14.737410 0.4362 BFGS: 352 15:45:20 -14.741757 0.4309 BFGS: 353 15:45:20 -14.746186 0.4206 BFGS: 354 15:45:20 -14.750413 0.4336 BFGS: 355 15:45:20 -14.754774 0.4380 BFGS: 356 15:45:20 -14.759381 0.4330 BFGS: 357 15:45:20 -14.764045 0.4298 BFGS: 358 15:45:20 -14.768843 0.4249 BFGS: 359 15:45:20 -14.773768 0.4195 BFGS: 360 15:45:20 -14.778843 0.4131 BFGS: 361 15:45:20 -14.784080 0.4059 BFGS: 362 15:45:20 -14.789497 0.3980 BFGS: 363 15:45:20 -14.795105 0.3892 BFGS: 364 15:45:20 -14.800887 0.3801 BFGS: 365 15:45:20 -14.806816 0.3708 BFGS: 366 15:45:20 -14.812870 0.3614 BFGS: 367 15:45:20 -14.819026 0.3520 BFGS: 368 15:45:20 -14.825267 0.3424 BFGS: 369 15:45:20 -14.831575 0.3329 BFGS: 370 15:45:20 -14.837934 0.3233 BFGS: 371 15:45:20 -14.844334 0.3139 BFGS: 372 15:45:20 -14.850761 0.3045 BFGS: 373 15:45:20 -14.857206 0.2962 BFGS: 374 15:45:20 -14.863657 0.2963 BFGS: 375 15:45:20 -14.870097 0.2962 BFGS: 376 15:45:20 -14.876515 0.2961 BFGS: 377 15:45:20 -14.882901 0.2959 BFGS: 378 15:45:20 -14.889244 0.2956 BFGS: 379 15:45:20 -14.895535 0.2953 BFGS: 380 15:45:20 -14.901766 0.2950 BFGS: 381 15:45:20 -14.907927 0.2946 BFGS: 382 15:45:20 -14.914011 0.2943 BFGS: 383 15:45:20 -14.920005 0.2939 BFGS: 384 15:45:20 -14.925860 0.2927 BFGS: 385 15:45:20 -14.931621 0.2903 BFGS: 386 15:45:20 -14.937313 0.2867 BFGS: 387 15:45:20 -14.942947 0.2821 BFGS: 388 15:45:20 -14.948520 0.2763 BFGS: 389 15:45:20 -14.954025 0.2694 BFGS: 390 15:45:20 -14.959452 0.2622 BFGS: 391 15:45:20 -14.964791 0.2533 BFGS: 392 15:45:20 -14.969989 0.2366 BFGS: 393 15:45:20 -14.975046 0.2169 BFGS: 394 15:45:20 -14.979958 0.2039 BFGS: 395 15:45:20 -14.984647 0.1860 BFGS: 396 15:45:20 -14.989057 0.1644 BFGS: 397 15:45:20 -14.993112 0.1554 BFGS: 398 15:45:20 -14.996781 0.1497 BFGS: 399 15:45:20 -15.000040 0.1437 BFGS: 400 15:45:20 -15.002918 0.1371 BFGS: 401 15:45:20 -15.005449 0.1308 BFGS: 402 15:45:20 -15.007698 0.1668 BFGS: 403 15:45:20 -15.009722 0.1967 BFGS: 404 15:45:20 -15.011582 0.2206 BFGS: 405 15:45:20 -15.013323 0.2384 BFGS: 406 15:45:20 -15.014982 0.2509 BFGS: 407 15:45:20 -15.016584 0.2587 BFGS: 408 15:45:20 -15.018145 0.2625 BFGS: 409 15:45:20 -15.019674 0.2630 BFGS: 410 15:45:20 -15.021178 0.2608 BFGS: 411 15:45:20 -15.022661 0.2565 BFGS: 412 15:45:20 -15.024123 0.2506 BFGS: 413 15:45:20 -15.025565 0.2433 BFGS: 414 15:45:20 -15.026986 0.2350 BFGS: 415 15:45:20 -15.028384 0.2259 BFGS: 416 15:45:20 -15.029757 0.2162 BFGS: 417 15:45:20 -15.031104 0.2062 BFGS: 418 15:45:20 -15.032420 0.1959 BFGS: 419 15:45:20 -15.033705 0.1854 BFGS: 420 15:45:20 -15.034956 0.1749 BFGS: 421 15:45:20 -15.036170 0.1644 BFGS: 422 15:45:20 -15.037344 0.1540 BFGS: 423 15:45:20 -15.038478 0.1438 BFGS: 424 15:45:20 -15.039569 0.1339 BFGS: 425 15:45:20 -15.040616 0.1242 BFGS: 426 15:45:20 -15.041618 0.1148 BFGS: 427 15:45:20 -15.042574 0.1066 BFGS: 428 15:45:20 -15.043486 0.1047 BFGS: 429 15:45:20 -15.044352 0.1026 BFGS: 430 15:45:20 -15.045173 0.1002 BFGS: 431 15:45:20 -15.045950 0.0977 BFGS: 432 15:45:20 -15.046686 0.0951 BFGS: 433 15:45:20 -15.047380 0.0924 BFGS: 434 15:45:20 -15.048035 0.0896 BFGS: 435 15:45:20 -15.048653 0.0869 BFGS: 436 15:45:20 -15.049237 0.0843 BFGS: 437 15:45:20 -15.049788 0.0818 BFGS: 438 15:45:20 -15.050310 0.0795 BFGS: 439 15:45:20 -15.050804 0.0770 BFGS: 440 15:45:20 -15.051272 0.0744 BFGS: 441 15:45:20 -15.051714 0.0716 BFGS: 442 15:45:20 -15.052132 0.0688 BFGS: 443 15:45:20 -15.052526 0.0658 BFGS: 444 15:45:20 -15.052898 0.0629 BFGS: 445 15:45:20 -15.053249 0.0599 BFGS: 446 15:45:20 -15.053579 0.0568 BFGS: 447 15:45:20 -15.053889 0.0538 BFGS: 448 15:45:20 -15.054181 0.0508 BFGS: 449 15:45:20 -15.054455 0.0478 BFGS: 450 15:45:20 -15.054712 0.0448 BFGS: 451 15:45:20 -15.054952 0.0419 BFGS: 452 15:45:20 -15.055178 0.0390 BFGS: 453 15:45:20 -15.055389 0.0362 BFGS: 454 15:45:20 -15.055586 0.0335 BFGS: 455 15:45:20 -15.055771 0.0308 BFGS: 456 15:45:20 -15.055943 0.0283 BFGS: 457 15:45:20 -15.056105 0.0258 BFGS: 458 15:45:20 -15.056257 0.0237 BFGS: 459 15:45:20 -15.056398 0.0235 BFGS: 460 15:45:20 -15.056532 0.0233 BFGS: 461 15:45:20 -15.056657 0.0244 BFGS: 462 15:45:20 -15.056775 0.0255 BFGS: 463 15:45:20 -15.056886 0.0266 BFGS: 464 15:45:20 -15.056992 0.0277 BFGS: 465 15:45:20 -15.057093 0.0287 BFGS: 466 15:45:20 -15.057188 0.0298 BFGS: 467 15:45:20 -15.057279 0.0308 BFGS: 468 15:45:20 -15.057366 0.0318 BFGS: 469 15:45:20 -15.057449 0.0328 BFGS: 470 15:45:20 -15.057527 0.0337 BFGS: 471 15:45:20 -15.057602 0.0345 BFGS: 472 15:45:20 -15.057674 0.0353 BFGS: 473 15:45:20 -15.057742 0.0361 BFGS: 474 15:45:20 -15.057807 0.0368 BFGS: 475 15:45:20 -15.057869 0.0374 BFGS: 476 15:45:20 -15.057928 0.0380 BFGS: 477 15:45:20 -15.057985 0.0386 BFGS: 478 15:45:21 -15.058040 0.0391 BFGS: 479 15:45:21 -15.058092 0.0395 BFGS: 480 15:45:21 -15.058143 0.0398 BFGS: 481 15:45:21 -15.058192 0.0401 BFGS: 482 15:45:21 -15.058239 0.0403 BFGS: 483 15:45:21 -15.058285 0.0404 BFGS: 484 15:45:21 -15.058330 0.0405 BFGS: 485 15:45:21 -15.058374 0.0405 BFGS: 486 15:45:21 -15.058418 0.0404 BFGS: 487 15:45:21 -15.058460 0.0402 BFGS: 488 15:45:21 -15.058503 0.0399 BFGS: 489 15:45:21 -15.058545 0.0395 BFGS: 490 15:45:21 -15.058586 0.0391 BFGS: 491 15:45:21 -15.058628 0.0385 BFGS: 492 15:45:21 -15.058669 0.0378 BFGS: 493 15:45:21 -15.058710 0.0371 BFGS: 494 15:45:21 -15.058751 0.0362 BFGS: 495 15:45:21 -15.058791 0.0353 BFGS: 496 15:45:21 -15.058832 0.0343 BFGS: 497 15:45:21 -15.058871 0.0332 BFGS: 498 15:45:21 -15.058910 0.0320 BFGS: 499 15:45:21 -15.058948 0.0307 BFGS: 500 15:45:21 -15.058985 0.0294 BFGS: 501 15:45:21 -15.059020 0.0281 BFGS: 502 15:45:21 -15.059055 0.0266 BFGS: 503 15:45:21 -15.059087 0.0252 BFGS: 504 15:45:21 -15.059119 0.0236 BFGS: 505 15:45:21 -15.059148 0.0221 BFGS: 506 15:45:21 -15.059176 0.0205 BFGS: 507 15:45:21 -15.059201 0.0188 BFGS: 508 15:45:21 -15.059225 0.0171 BFGS: 509 15:45:21 -15.059246 0.0154 BFGS: 510 15:45:21 -15.059266 0.0137 BFGS: 511 15:45:21 -15.059283 0.0119 BFGS: 512 15:45:21 -15.059297 0.0102 BFGS: 513 15:45:21 -15.059310 0.0084 BFGS: 514 15:45:21 -15.059320 0.0067 BFGS: 515 15:45:21 -15.059328 0.0050 BFGS: 516 15:45:21 -15.059333 0.0032 BFGS: 517 15:45:21 -15.059336 0.0015 BFGS: 518 15:45:21 -15.059337 0.0002 BFGS: 519 15:45:21 -15.059337 0.0002 BFGS: 520 15:45:21 -15.059337 0.0000 BFGS: 521 15:45:21 -15.059337 0.0000 BFGS: 522 15:45:21 -15.059337 0.0000 BFGS: 523 15:45:21 -15.059337 0.0001 BFGS: 524 15:45:21 -15.059337 0.0001 BFGS: 525 15:45:21 -15.059337 0.0001 BFGS: 526 15:45:21 -15.059337 0.0001 BFGS: 527 15:45:21 -15.059337 0.0000 BFGS: 528 15:45:21 -15.059337 0.0000 BFGS: 529 15:45:21 -15.059337 0.0000 BFGS: 530 15:45:21 -15.059337 0.0000 BFGS: 531 15:45:21 -15.059337 0.0000 BFGS: 532 15:45:21 -15.059337 0.0000 BFGS: 533 15:45:21 -15.059337 0.0002 BFGS: 534 15:45:21 -15.059337 0.0000 BFGS: 535 15:45:21 -15.059337 0.0000 BFGS: 536 15:45:21 -15.059337 0.0000 BFGS: 537 15:45:21 -15.059337 0.0000 BFGS: 538 15:45:21 -15.059337 0.0000 BFGS: 539 15:45:21 -15.059337 0.0000 BFGS: 540 15:45:21 -15.059337 0.0000 BFGS: 541 15:45:21 -15.059337 0.0000 BFGS: 542 15:45:21 -15.059337 0.0000 BFGS: 543 15:45:21 -15.059337 0.0000 BFGS: 544 15:45:21 -15.059337 0.0000 Minimization converged after 544 steps. Maximum force component: 2.6603936718536117e-11 eV/Angstrom Maximum stress component: 5.891171339488806e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.54256727 0.25 0.93208366] [0.45743273 0.75 0.06791634] [0.70442431 0.25 0.18780798] [0.29557569 0.75 0.81219202] [0.15605634 0.25 0.68866702] [0.84394366 0.75 0.31133298] [0.31467731 0.25 0.45227279] [0.68532269 0.75 0.54772721]] cellpar = Cell([[2.6476666669085467, 7.042383103156567e-18, 0.2601877732944957], [7.010508779004141e-18, 2.660420353333203, 2.0479473381064504e-16], [1.5589660396145761, -5.961490831849072e-16, 20.99973902922629]]) forces = [[ 9.68928746e-37 -4.90149985e-53 1.88686551e-36] [-9.68928746e-37 4.90149985e-53 -1.88686551e-36] [ 2.10716861e-14 -2.72441012e-30 9.86291127e-14] [-2.10716861e-14 2.72441012e-30 -9.86291127e-14] [ 2.10699513e-14 -2.72445167e-30 9.86291127e-14] [-2.10699513e-14 2.72443566e-30 -9.86291127e-14] [-4.66040054e-12 -7.91538139e-28 2.66039367e-11] [ 4.66040054e-12 7.91538139e-28 -2.66039367e-11]] stress = [-4.24072031e-13 -5.89117134e-13 3.53749091e-13 -1.48672229e-30 -1.04095886e-13 2.95677045e-31] energy per atom = -1.8824171264229754 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.55405153 0.25 0.81492628] [0.89891939 0.25 0.18677562] [0.07412159 0.25 0.63176888] [0.326991 0.25 0.36260902]] spacegroup = 11 cell = [[3.0789, 0, 0], [0, 3.0637, 0], [1.3572355232334, 0, 6.5863117011324]] ========================================= Step Time Energy fmax BFGS: 0 15:45:23 -10.217132 1.4075 BFGS: 1 15:45:23 -10.393576 1.3438 BFGS: 2 15:45:23 -10.730722 1.1859 BFGS: 3 15:45:23 -11.014478 1.1092 BFGS: 4 15:45:23 -11.242618 1.1801 BFGS: 5 15:45:23 -11.423348 1.2479 BFGS: 6 15:45:23 -11.588984 1.2708 BFGS: 7 15:45:23 -11.737033 1.1271 BFGS: 8 15:45:23 -11.865406 0.9960 BFGS: 9 15:45:23 -11.975332 0.8997 BFGS: 10 15:45:23 -12.068044 0.8631 BFGS: 11 15:45:23 -12.145014 0.8282 BFGS: 12 15:45:23 -12.207750 0.7932 BFGS: 13 15:45:23 -12.257536 0.7669 BFGS: 14 15:45:23 -12.295187 0.7499 BFGS: 15 15:45:23 -12.325198 0.7246 BFGS: 16 15:45:23 -12.350698 0.6903 BFGS: 17 15:45:23 -12.372598 0.6544 BFGS: 18 15:45:23 -12.392008 0.6209 BFGS: 19 15:45:23 -12.410221 0.5908 BFGS: 20 15:45:23 -12.428270 0.5640 BFGS: 21 15:45:23 -12.446808 0.5403 BFGS: 22 15:45:23 -12.466171 0.5193 BFGS: 23 15:45:23 -12.486484 0.5005 BFGS: 24 15:45:23 -12.507747 0.4838 BFGS: 25 15:45:23 -12.529897 0.4688 BFGS: 26 15:45:23 -12.552837 0.4552 BFGS: 27 15:45:23 -12.576455 0.4429 BFGS: 28 15:45:23 -12.600632 0.4318 BFGS: 29 15:45:23 -12.625248 0.4347 BFGS: 30 15:45:23 -12.650168 0.4468 BFGS: 31 15:45:23 -12.675259 0.4573 BFGS: 32 15:45:23 -12.700405 0.4661 BFGS: 33 15:45:23 -12.725502 0.4733 BFGS: 34 15:45:23 -12.750463 0.4787 BFGS: 35 15:45:23 -12.775210 0.4825 BFGS: 36 15:45:23 -12.799679 0.4847 BFGS: 37 15:45:23 -12.823823 0.4851 BFGS: 38 15:45:23 -12.847623 0.4840 BFGS: 39 15:45:23 -12.871064 0.4816 BFGS: 40 15:45:23 -12.894130 0.4782 BFGS: 41 15:45:23 -12.916811 0.4738 BFGS: 42 15:45:23 -12.939095 0.4672 BFGS: 43 15:45:23 -12.960980 0.4558 BFGS: 44 15:45:23 -12.982484 0.4397 BFGS: 45 15:45:23 -13.003617 0.4197 BFGS: 46 15:45:23 -13.024378 0.3975 BFGS: 47 15:45:23 -13.044758 0.3781 BFGS: 48 15:45:23 -13.064739 0.3794 BFGS: 49 15:45:23 -13.084298 0.3806 BFGS: 50 15:45:23 -13.103415 0.3818 BFGS: 51 15:45:23 -13.122073 0.3829 BFGS: 52 15:45:23 -13.140262 0.3839 BFGS: 53 15:45:23 -13.157981 0.3847 BFGS: 54 15:45:24 -13.175230 0.3853 BFGS: 55 15:45:24 -13.192018 0.3858 BFGS: 56 15:45:24 -13.208354 0.3860 BFGS: 57 15:45:24 -13.224250 0.3862 BFGS: 58 15:45:24 -13.239719 0.3861 BFGS: 59 15:45:24 -13.254775 0.3859 BFGS: 60 15:45:24 -13.269433 0.3856 BFGS: 61 15:45:24 -13.283708 0.3851 BFGS: 62 15:45:24 -13.297614 0.3844 BFGS: 63 15:45:24 -13.311166 0.3836 BFGS: 64 15:45:24 -13.324380 0.3827 BFGS: 65 15:45:24 -13.337270 0.3817 BFGS: 66 15:45:24 -13.349849 0.3806 BFGS: 67 15:45:24 -13.362133 0.3793 BFGS: 68 15:45:24 -13.374134 0.3780 BFGS: 69 15:45:24 -13.385865 0.3765 BFGS: 70 15:45:24 -13.397340 0.3749 BFGS: 71 15:45:24 -13.408571 0.3732 BFGS: 72 15:45:24 -13.419569 0.3714 BFGS: 73 15:45:24 -13.430346 0.3695 BFGS: 74 15:45:24 -13.440912 0.3676 BFGS: 75 15:45:24 -13.451277 0.3655 BFGS: 76 15:45:24 -13.461453 0.3633 BFGS: 77 15:45:24 -13.471447 0.3611 BFGS: 78 15:45:24 -13.481269 0.3588 BFGS: 79 15:45:24 -13.490927 0.3564 BFGS: 80 15:45:24 -13.500429 0.3539 BFGS: 81 15:45:24 -13.509782 0.3514 BFGS: 82 15:45:24 -13.518994 0.3487 BFGS: 83 15:45:24 -13.528071 0.3461 BFGS: 84 15:45:24 -13.537020 0.3433 BFGS: 85 15:45:24 -13.545845 0.3405 BFGS: 86 15:45:24 -13.554553 0.3376 BFGS: 87 15:45:24 -13.563149 0.3347 BFGS: 88 15:45:24 -13.571636 0.3317 BFGS: 89 15:45:24 -13.580019 0.3287 BFGS: 90 15:45:24 -13.588303 0.3256 BFGS: 91 15:45:24 -13.596491 0.3225 BFGS: 92 15:45:24 -13.604586 0.3193 BFGS: 93 15:45:24 -13.612592 0.3161 BFGS: 94 15:45:24 -13.620510 0.3129 BFGS: 95 15:45:24 -13.628344 0.3096 BFGS: 96 15:45:24 -13.636097 0.3063 BFGS: 97 15:45:24 -13.643769 0.3030 BFGS: 98 15:45:24 -13.651364 0.2997 BFGS: 99 15:45:24 -13.658883 0.2963 BFGS: 100 15:45:24 -13.666327 0.2930 BFGS: 101 15:45:24 -13.673698 0.2896 BFGS: 102 15:45:24 -13.680998 0.2862 BFGS: 103 15:45:24 -13.688228 0.2829 BFGS: 104 15:45:24 -13.695389 0.2795 BFGS: 105 15:45:24 -13.702483 0.2761 BFGS: 106 15:45:24 -13.709510 0.2727 BFGS: 107 15:45:24 -13.716472 0.2694 BFGS: 108 15:45:24 -13.723370 0.2660 BFGS: 109 15:45:24 -13.730206 0.2627 BFGS: 110 15:45:24 -13.736981 0.2594 BFGS: 111 15:45:24 -13.743696 0.2562 BFGS: 112 15:45:24 -13.750354 0.2529 BFGS: 113 15:45:24 -13.756956 0.2497 BFGS: 114 15:45:24 -13.763505 0.2466 BFGS: 115 15:45:24 -13.770001 0.2434 BFGS: 116 15:45:24 -13.776446 0.2403 BFGS: 117 15:45:24 -13.782842 0.2373 BFGS: 118 15:45:24 -13.789192 0.2343 BFGS: 119 15:45:24 -13.795495 0.2313 BFGS: 120 15:45:24 -13.801755 0.2284 BFGS: 121 15:45:24 -13.807974 0.2255 BFGS: 122 15:45:24 -13.814153 0.2227 BFGS: 123 15:45:24 -13.820296 0.2200 BFGS: 124 15:45:24 -13.826402 0.2173 BFGS: 125 15:45:24 -13.832476 0.2146 BFGS: 126 15:45:24 -13.838519 0.2120 BFGS: 127 15:45:24 -13.844533 0.2094 BFGS: 128 15:45:24 -13.850521 0.2068 BFGS: 129 15:45:24 -13.856485 0.2043 BFGS: 130 15:45:24 -13.862426 0.2018 BFGS: 131 15:45:24 -13.868348 0.1993 BFGS: 132 15:45:24 -13.874254 0.1969 BFGS: 133 15:45:24 -13.880145 0.1951 BFGS: 134 15:45:24 -13.886025 0.1942 BFGS: 135 15:45:24 -13.891896 0.1932 BFGS: 136 15:45:24 -13.897762 0.1920 BFGS: 137 15:45:24 -13.903624 0.1912 BFGS: 138 15:45:24 -13.909486 0.1945 BFGS: 139 15:45:24 -13.915351 0.1979 BFGS: 140 15:45:24 -13.921221 0.2015 BFGS: 141 15:45:24 -13.927098 0.2051 BFGS: 142 15:45:24 -13.932985 0.2089 BFGS: 143 15:45:24 -13.938883 0.2127 BFGS: 144 15:45:24 -13.944795 0.2167 BFGS: 145 15:45:24 -13.950720 0.2207 BFGS: 146 15:45:24 -13.956658 0.2248 BFGS: 147 15:45:24 -13.962609 0.2290 BFGS: 148 15:45:24 -13.968567 0.2333 BFGS: 149 15:45:24 -13.974543 0.2376 BFGS: 150 15:45:24 -13.980538 0.2420 BFGS: 151 15:45:24 -13.986569 0.2465 BFGS: 152 15:45:24 -13.992636 0.2510 BFGS: 153 15:45:24 -13.998759 0.2557 BFGS: 154 15:45:24 -14.004940 0.2605 BFGS: 155 15:45:24 -14.011200 0.2654 BFGS: 156 15:45:24 -14.017545 0.2704 BFGS: 157 15:45:24 -14.024001 0.2756 BFGS: 158 15:45:24 -14.030573 0.2809 BFGS: 159 15:45:24 -14.037294 0.2864 BFGS: 160 15:45:24 -14.044173 0.2920 BFGS: 161 15:45:24 -14.051244 0.2978 BFGS: 162 15:45:24 -14.058524 0.3037 BFGS: 163 15:45:24 -14.066051 0.3098 BFGS: 164 15:45:24 -14.073847 0.3160 BFGS: 165 15:45:24 -14.081956 0.3224 BFGS: 166 15:45:24 -14.090404 0.3289 BFGS: 167 15:45:24 -14.099240 0.3356 BFGS: 168 15:45:24 -14.108495 0.3423 BFGS: 169 15:45:24 -14.118220 0.3491 BFGS: 170 15:45:24 -14.128453 0.3559 BFGS: 171 15:45:24 -14.139244 0.3626 BFGS: 172 15:45:24 -14.150631 0.3693 BFGS: 173 15:45:24 -14.162648 0.3757 BFGS: 174 15:45:24 -14.175316 0.3819 BFGS: 175 15:45:24 -14.188654 0.3877 BFGS: 176 15:45:24 -14.202662 0.3926 BFGS: 177 15:45:24 -14.217321 0.3984 BFGS: 178 15:45:24 -14.232590 0.4032 BFGS: 179 15:45:24 -14.248413 0.4069 BFGS: 180 15:45:24 -14.264714 0.4092 BFGS: 181 15:45:24 -14.281403 0.4102 BFGS: 182 15:45:24 -14.298376 0.4095 BFGS: 183 15:45:24 -14.315520 0.4073 BFGS: 184 15:45:24 -14.332716 0.4035 BFGS: 185 15:45:24 -14.349829 0.3982 BFGS: 186 15:45:24 -14.366800 0.3915 BFGS: 187 15:45:24 -14.383587 0.3832 BFGS: 188 15:45:24 -14.400153 0.3735 BFGS: 189 15:45:24 -14.416465 0.3625 BFGS: 190 15:45:24 -14.432483 0.3501 BFGS: 191 15:45:24 -14.448169 0.3365 BFGS: 192 15:45:24 -14.463485 0.3218 BFGS: 193 15:45:24 -14.478398 0.3059 BFGS: 194 15:45:24 -14.492877 0.2890 BFGS: 195 15:45:25 -14.506906 0.2712 BFGS: 196 15:45:25 -14.520474 0.2525 BFGS: 197 15:45:25 -14.533576 0.2332 BFGS: 198 15:45:25 -14.546203 0.2132 BFGS: 199 15:45:25 -14.558352 0.1927 BFGS: 200 15:45:25 -14.570025 0.1717 BFGS: 201 15:45:25 -14.581224 0.1505 BFGS: 202 15:45:25 -14.591955 0.1355 BFGS: 203 15:45:25 -14.602227 0.1393 BFGS: 204 15:45:25 -14.612052 0.1441 BFGS: 205 15:45:25 -14.621444 0.1488 BFGS: 206 15:45:25 -14.630418 0.1534 BFGS: 207 15:45:25 -14.638992 0.1581 BFGS: 208 15:45:25 -14.647185 0.1627 BFGS: 209 15:45:25 -14.655019 0.1672 BFGS: 210 15:45:25 -14.662515 0.1717 BFGS: 211 15:45:25 -14.669694 0.1761 BFGS: 212 15:45:25 -14.676581 0.1805 BFGS: 213 15:45:25 -14.683198 0.1849 BFGS: 214 15:45:25 -14.689567 0.1892 BFGS: 215 15:45:25 -14.695712 0.1935 BFGS: 216 15:45:25 -14.701654 0.1978 BFGS: 217 15:45:25 -14.707414 0.2019 BFGS: 218 15:45:25 -14.713011 0.2055 BFGS: 219 15:45:25 -14.718457 0.2086 BFGS: 220 15:45:25 -14.723766 0.2118 BFGS: 221 15:45:25 -14.728950 0.2253 BFGS: 222 15:45:25 -14.734020 0.2382 BFGS: 223 15:45:25 -14.738985 0.2503 BFGS: 224 15:45:25 -14.743853 0.2618 BFGS: 225 15:45:25 -14.748634 0.2726 BFGS: 226 15:45:25 -14.753334 0.2827 BFGS: 227 15:45:25 -14.757964 0.2921 BFGS: 228 15:45:25 -14.762530 0.3009 BFGS: 229 15:45:25 -14.767041 0.3091 BFGS: 230 15:45:25 -14.771504 0.3166 BFGS: 231 15:45:25 -14.775927 0.3234 BFGS: 232 15:45:25 -14.780320 0.3297 BFGS: 233 15:45:25 -14.784671 0.3355 BFGS: 234 15:45:25 -14.788956 0.3406 BFGS: 235 15:45:25 -14.793166 0.3450 BFGS: 236 15:45:25 -14.797302 0.3488 BFGS: 237 15:45:25 -14.801377 0.3521 BFGS: 238 15:45:25 -14.805409 0.3548 BFGS: 239 15:45:25 -14.809425 0.3568 BFGS: 240 15:45:25 -14.813451 0.3583 BFGS: 241 15:45:25 -14.817511 0.3592 BFGS: 242 15:45:25 -14.821624 0.3596 BFGS: 243 15:45:25 -14.825808 0.3595 BFGS: 244 15:45:25 -14.830070 0.3590 BFGS: 245 15:45:25 -14.834417 0.3581 BFGS: 246 15:45:25 -14.838851 0.3568 BFGS: 247 15:45:25 -14.843371 0.3552 BFGS: 248 15:45:25 -14.847977 0.3532 BFGS: 249 15:45:25 -14.852664 0.3676 BFGS: 250 15:45:25 -14.857430 0.3878 BFGS: 251 15:45:25 -14.862270 0.4070 BFGS: 252 15:45:25 -14.867179 0.4251 BFGS: 253 15:45:25 -14.872154 0.4421 BFGS: 254 15:45:25 -14.877189 0.4581 BFGS: 255 15:45:25 -14.882283 0.4732 BFGS: 256 15:45:25 -14.887427 0.4873 BFGS: 257 15:45:25 -14.892613 0.5004 BFGS: 258 15:45:25 -14.897836 0.5124 BFGS: 259 15:45:25 -14.903092 0.5231 BFGS: 260 15:45:25 -14.908376 0.5327 BFGS: 261 15:45:25 -14.913684 0.5409 BFGS: 262 15:45:25 -14.919012 0.5477 BFGS: 263 15:45:25 -14.924359 0.5531 BFGS: 264 15:45:25 -14.929682 0.5571 BFGS: 265 15:45:25 -14.934976 0.5587 BFGS: 266 15:45:25 -14.940258 0.5572 BFGS: 267 15:45:25 -14.945558 0.5514 BFGS: 268 15:45:25 -14.950911 0.5407 BFGS: 269 15:45:25 -14.956359 0.5246 BFGS: 270 15:45:25 -14.961940 0.5027 BFGS: 271 15:45:25 -14.967684 0.4749 BFGS: 272 15:45:25 -14.973602 0.4415 BFGS: 273 15:45:25 -14.979687 0.4029 BFGS: 274 15:45:25 -14.985909 0.3599 BFGS: 275 15:45:25 -14.992212 0.3132 BFGS: 276 15:45:25 -14.998523 0.2640 BFGS: 277 15:45:25 -15.004748 0.2281 BFGS: 278 15:45:25 -15.010787 0.2378 BFGS: 279 15:45:25 -15.016538 0.2414 BFGS: 280 15:45:25 -15.021908 0.2393 BFGS: 281 15:45:25 -15.026820 0.2324 BFGS: 282 15:45:25 -15.031222 0.2212 BFGS: 283 15:45:25 -15.035081 0.2067 BFGS: 284 15:45:25 -15.038379 0.1896 BFGS: 285 15:45:25 -15.041122 0.1707 BFGS: 286 15:45:25 -15.043340 0.1571 BFGS: 287 15:45:25 -15.045088 0.1785 BFGS: 288 15:45:25 -15.046442 0.1953 BFGS: 289 15:45:25 -15.047503 0.2073 BFGS: 290 15:45:25 -15.048390 0.2145 BFGS: 291 15:45:25 -15.049219 0.2167 BFGS: 292 15:45:25 -15.050085 0.2139 BFGS: 293 15:45:25 -15.051036 0.2060 BFGS: 294 15:45:25 -15.052075 0.1932 BFGS: 295 15:45:25 -15.053177 0.1752 BFGS: 296 15:45:25 -15.054294 0.1517 BFGS: 297 15:45:25 -15.055359 0.1223 BFGS: 298 15:45:25 -15.056292 0.0867 BFGS: 299 15:45:25 -15.057007 0.0445 BFGS: 300 15:45:25 -15.057413 0.0242 BFGS: 301 15:45:25 -15.057497 0.0252 BFGS: 302 15:45:25 -15.057561 0.0320 BFGS: 303 15:45:25 -15.057669 0.0326 BFGS: 304 15:45:25 -15.057746 0.0409 BFGS: 305 15:45:25 -15.057876 0.0467 BFGS: 306 15:45:25 -15.058094 0.0453 BFGS: 307 15:45:25 -15.058279 0.0380 BFGS: 308 15:45:25 -15.058436 0.0296 BFGS: 309 15:45:25 -15.058566 0.0211 BFGS: 310 15:45:25 -15.058670 0.0159 BFGS: 311 15:45:25 -15.058750 0.0169 BFGS: 312 15:45:25 -15.058811 0.0175 BFGS: 313 15:45:25 -15.058861 0.0176 BFGS: 314 15:45:25 -15.058905 0.0174 BFGS: 315 15:45:25 -15.058945 0.0171 BFGS: 316 15:45:25 -15.058982 0.0167 BFGS: 317 15:45:25 -15.059018 0.0160 BFGS: 318 15:45:25 -15.059052 0.0153 BFGS: 319 15:45:25 -15.059084 0.0145 BFGS: 320 15:45:25 -15.059115 0.0137 BFGS: 321 15:45:25 -15.059143 0.0129 BFGS: 322 15:45:25 -15.059170 0.0122 BFGS: 323 15:45:25 -15.059195 0.0115 BFGS: 324 15:45:25 -15.059217 0.0107 BFGS: 325 15:45:25 -15.059238 0.0097 BFGS: 326 15:45:25 -15.059256 0.0086 BFGS: 327 15:45:25 -15.059272 0.0077 BFGS: 328 15:45:25 -15.059286 0.0070 BFGS: 329 15:45:25 -15.059297 0.0063 BFGS: 330 15:45:25 -15.059307 0.0057 BFGS: 331 15:45:25 -15.059315 0.0052 BFGS: 332 15:45:25 -15.059321 0.0047 BFGS: 333 15:45:25 -15.059326 0.0042 BFGS: 334 15:45:25 -15.059330 0.0037 BFGS: 335 15:45:25 -15.059332 0.0032 BFGS: 336 15:45:25 -15.059334 0.0026 BFGS: 337 15:45:25 -15.059335 0.0020 BFGS: 338 15:45:25 -15.059336 0.0015 BFGS: 339 15:45:25 -15.059337 0.0013 BFGS: 340 15:45:25 -15.059337 0.0008 BFGS: 341 15:45:25 -15.059337 0.0006 BFGS: 342 15:45:25 -15.059337 0.0002 BFGS: 343 15:45:25 -15.059337 0.0002 BFGS: 344 15:45:25 -15.059337 0.0002 BFGS: 345 15:45:25 -15.059337 0.0002 BFGS: 346 15:45:25 -15.059337 0.0002 BFGS: 347 15:45:25 -15.059337 0.0001 BFGS: 348 15:45:25 -15.059337 0.0001 BFGS: 349 15:45:25 -15.059337 0.0000 BFGS: 350 15:45:25 -15.059337 0.0000 BFGS: 351 15:45:25 -15.059337 0.0000 BFGS: 352 15:45:25 -15.059337 0.0000 BFGS: 353 15:45:25 -15.059337 0.0000 BFGS: 354 15:45:25 -15.059337 0.0000 BFGS: 355 15:45:25 -15.059337 0.0000 BFGS: 356 15:45:25 -15.059337 0.0000 BFGS: 357 15:45:25 -15.059337 0.0000 BFGS: 358 15:45:25 -15.059337 0.0001 BFGS: 359 15:45:25 -15.059337 0.0000 BFGS: 360 15:45:25 -15.059337 0.0000 BFGS: 361 15:45:25 -15.059337 0.0000 BFGS: 362 15:45:25 -15.059337 0.0000 BFGS: 363 15:45:25 -15.059337 0.0000 BFGS: 364 15:45:25 -15.059337 0.0000 BFGS: 365 15:45:25 -15.059337 0.0000 BFGS: 366 15:45:25 -15.059337 0.0000 Minimization converged after 366 steps. Maximum force component: 2.11517755169103e-09 eV/Angstrom Maximum stress component: 4.658990815452987e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.64851315 0.25 0.93545027] [0.35148685 0.75 0.06454973] [0.84098528 0.25 0.18191461] [0.15901472 0.75 0.81808539] [0.74107533 0.25 0.6868623 ] [0.25892467 0.75 0.3131377 ] [0.27123709 0.25 0.45150416] [0.72876291 0.75 0.54849584]] cellpar = Cell([[2.660234940065675, 1.3134698164120614e-17, -0.03140886651953387], [5.402157866758636e-18, 2.660420353029655, 2.2774033021790667e-16], [1.4060107391551706, -2.7360476434686323e-16, 20.402602696234595]]) forces = [[-2.01857142e-11 -6.56765821e-28 4.07860960e-11] [ 2.01857142e-11 6.56765821e-28 -4.07860960e-11] [-2.01857142e-11 -6.56765853e-28 4.07860960e-11] [ 2.01857142e-11 6.56765853e-28 -4.07860960e-11] [ 5.35921226e-37 -9.74651117e-54 8.95648812e-37] [-5.35921226e-37 9.74651117e-54 -8.95648812e-37] [ 1.30883026e-09 3.53111202e-26 -2.11517755e-09] [-1.30883026e-09 -3.53111202e-26 2.11517755e-09]] stress = [-4.65899082e-10 -2.21288414e-10 -3.06248780e-11 6.94963950e-29 2.41071802e-11 4.67079070e-28] energy per atom = -1.8824171264229768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1