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 15:25:23 -8.527365 1.345243 BFGS: 1 15:25:23 -8.618732 0.991617 BFGS: 2 15:25:23 -8.795149 0.760910 BFGS: 3 15:25:23 -8.919073 0.836139 BFGS: 4 15:25:23 -9.027857 1.036142 BFGS: 5 15:25:23 -9.045418 2.420352 BFGS: 6 15:25:23 -9.153554 1.558910 BFGS: 7 15:25:23 -9.272018 1.346068 BFGS: 8 15:25:23 -9.377953 1.313392 BFGS: 9 15:25:23 -9.474476 1.278424 BFGS: 10 15:25:23 -9.562899 1.237480 BFGS: 11 15:25:23 -9.644320 1.177351 BFGS: 12 15:25:23 -9.717530 1.099709 BFGS: 13 15:25:23 -9.783576 1.027052 BFGS: 14 15:25:23 -9.844015 0.966776 BFGS: 15 15:25:23 -9.899357 0.921722 BFGS: 16 15:25:23 -9.944410 0.909655 BFGS: 17 15:25:23 -9.986548 0.984861 BFGS: 18 15:25:23 -10.032171 1.143146 BFGS: 19 15:25:23 -10.080118 1.180562 BFGS: 20 15:25:24 -10.128582 1.158311 BFGS: 21 15:25:24 -10.176040 1.117907 BFGS: 22 15:25:24 -10.221807 1.074096 BFGS: 23 15:25:24 -10.265933 1.030507 BFGS: 24 15:25:24 -10.308660 0.988554 BFGS: 25 15:25:24 -10.350005 0.955794 BFGS: 26 15:25:24 -10.390197 0.934647 BFGS: 27 15:25:24 -10.430837 0.913568 BFGS: 28 15:25:24 -10.472710 0.892191 BFGS: 29 15:25:24 -10.516210 0.870084 BFGS: 30 15:25:24 -10.560744 0.847844 BFGS: 31 15:25:24 -10.605536 0.826516 BFGS: 32 15:25:24 -10.649915 0.804967 BFGS: 33 15:25:24 -10.693393 0.779015 BFGS: 34 15:25:24 -10.735551 0.748320 BFGS: 35 15:25:24 -10.776243 0.714635 BFGS: 36 15:25:24 -10.815380 0.690905 BFGS: 37 15:25:24 -10.852885 0.668377 BFGS: 38 15:25:24 -10.888693 0.644261 BFGS: 39 15:25:24 -10.922756 0.618651 BFGS: 40 15:25:24 -10.955039 0.591632 BFGS: 41 15:25:24 -10.985520 0.563179 BFGS: 42 15:25:24 -11.014191 0.534068 BFGS: 43 15:25:24 -11.041370 0.512800 BFGS: 44 15:25:24 -11.067582 0.499313 BFGS: 45 15:25:24 -11.092946 0.486604 BFGS: 46 15:25:24 -11.117486 0.474176 BFGS: 47 15:25:24 -11.141231 0.462060 BFGS: 48 15:25:24 -11.164211 0.450285 BFGS: 49 15:25:24 -11.186456 0.438881 BFGS: 50 15:25:24 -11.207997 0.427871 BFGS: 51 15:25:24 -11.228866 0.417274 BFGS: 52 15:25:24 -11.249099 0.407116 BFGS: 53 15:25:24 -11.268732 0.397417 BFGS: 54 15:25:24 -11.287801 0.388199 BFGS: 55 15:25:24 -11.306347 0.379476 BFGS: 56 15:25:24 -11.324407 0.371264 BFGS: 57 15:25:24 -11.342020 0.363570 BFGS: 58 15:25:24 -11.359227 0.356404 BFGS: 59 15:25:24 -11.376064 0.365165 BFGS: 60 15:25:24 -11.392570 0.374203 BFGS: 61 15:25:24 -11.408781 0.382963 BFGS: 62 15:25:24 -11.424732 0.391436 BFGS: 63 15:25:24 -11.440454 0.399613 BFGS: 64 15:25:24 -11.455980 0.407490 BFGS: 65 15:25:24 -11.471336 0.415065 BFGS: 66 15:25:24 -11.486550 0.422345 BFGS: 67 15:25:24 -11.501638 0.429377 BFGS: 68 15:25:24 -11.516603 0.436175 BFGS: 69 15:25:24 -11.531448 0.442747 BFGS: 70 15:25:24 -11.546178 0.449103 BFGS: 71 15:25:24 -11.560796 0.455255 BFGS: 72 15:25:24 -11.575302 0.461216 BFGS: 73 15:25:24 -11.589683 0.466993 BFGS: 74 15:25:24 -11.603896 0.472593 BFGS: 75 15:25:24 -11.617895 0.478033 BFGS: 76 15:25:24 -11.631659 0.483342 BFGS: 77 15:25:24 -11.645188 0.488548 BFGS: 78 15:25:24 -11.658502 0.493675 BFGS: 79 15:25:24 -11.671635 0.498738 BFGS: 80 15:25:24 -11.684622 0.503741 BFGS: 81 15:25:24 -11.697504 0.508680 BFGS: 82 15:25:24 -11.710315 0.513544 BFGS: 83 15:25:24 -11.723087 0.518321 BFGS: 84 15:25:24 -11.735843 0.523013 BFGS: 85 15:25:24 -11.748605 0.527604 BFGS: 86 15:25:24 -11.761390 0.532077 BFGS: 87 15:25:24 -11.774213 0.536404 BFGS: 88 15:25:24 -11.787083 0.540623 BFGS: 89 15:25:24 -11.800010 0.544820 BFGS: 90 15:25:24 -11.812997 0.549038 BFGS: 91 15:25:24 -11.826048 0.553286 BFGS: 92 15:25:24 -11.839163 0.557570 BFGS: 93 15:25:24 -11.852345 0.561892 BFGS: 94 15:25:24 -11.865594 0.566251 BFGS: 95 15:25:24 -11.878911 0.570649 BFGS: 96 15:25:24 -11.892295 0.575112 BFGS: 97 15:25:24 -11.905745 0.579647 BFGS: 98 15:25:24 -11.919264 0.584252 BFGS: 99 15:25:24 -11.932853 0.588926 BFGS: 100 15:25:24 -11.946513 0.593668 BFGS: 101 15:25:24 -11.960246 0.598479 BFGS: 102 15:25:24 -11.974054 0.603358 BFGS: 103 15:25:24 -11.987940 0.608305 BFGS: 104 15:25:24 -12.001906 0.613322 BFGS: 105 15:25:24 -12.015955 0.618409 BFGS: 106 15:25:24 -12.030089 0.623569 BFGS: 107 15:25:24 -12.044312 0.628805 BFGS: 108 15:25:24 -12.058627 0.634119 BFGS: 109 15:25:24 -12.073038 0.639518 BFGS: 110 15:25:24 -12.087549 0.645004 BFGS: 111 15:25:24 -12.102163 0.650583 BFGS: 112 15:25:24 -12.116886 0.656259 BFGS: 113 15:25:24 -12.131721 0.662037 BFGS: 114 15:25:24 -12.146674 0.667923 BFGS: 115 15:25:24 -12.161747 0.673923 BFGS: 116 15:25:24 -12.176946 0.680048 BFGS: 117 15:25:24 -12.192276 0.687010 BFGS: 118 15:25:24 -12.207738 0.697456 BFGS: 119 15:25:24 -12.223332 0.707884 BFGS: 120 15:25:24 -12.239056 0.718211 BFGS: 121 15:25:24 -12.254908 0.728405 BFGS: 122 15:25:24 -12.270885 0.738447 BFGS: 123 15:25:24 -12.286984 0.748318 BFGS: 124 15:25:24 -12.303201 0.758017 BFGS: 125 15:25:24 -12.319532 0.767530 BFGS: 126 15:25:24 -12.335975 0.776841 BFGS: 127 15:25:24 -12.352524 0.785933 BFGS: 128 15:25:24 -12.369176 0.794789 BFGS: 129 15:25:24 -12.385926 0.803391 BFGS: 130 15:25:24 -12.402769 0.811727 BFGS: 131 15:25:24 -12.419698 0.819815 BFGS: 132 15:25:24 -12.436707 0.827645 BFGS: 133 15:25:24 -12.453791 0.835203 BFGS: 134 15:25:24 -12.470944 0.842474 BFGS: 135 15:25:24 -12.488161 0.849446 BFGS: 136 15:25:24 -12.505436 0.856104 BFGS: 137 15:25:24 -12.522765 0.862436 BFGS: 138 15:25:24 -12.540141 0.868427 BFGS: 139 15:25:24 -12.557560 0.874065 BFGS: 140 15:25:24 -12.575016 0.879336 BFGS: 141 15:25:24 -12.592504 0.884228 BFGS: 142 15:25:24 -12.610020 0.888724 BFGS: 143 15:25:24 -12.627558 0.892791 BFGS: 144 15:25:24 -12.645112 0.898722 BFGS: 145 15:25:24 -12.662671 0.904533 BFGS: 146 15:25:24 -12.680229 0.910027 BFGS: 147 15:25:24 -12.697774 0.915180 BFGS: 148 15:25:24 -12.715299 0.919967 BFGS: 149 15:25:24 -12.732794 0.924370 BFGS: 150 15:25:24 -12.750252 0.928371 BFGS: 151 15:25:24 -12.767665 0.931957 BFGS: 152 15:25:24 -12.785028 0.935115 BFGS: 153 15:25:24 -12.802336 0.937838 BFGS: 154 15:25:24 -12.819589 0.940130 BFGS: 155 15:25:24 -12.836786 0.941996 BFGS: 156 15:25:24 -12.853931 0.943458 BFGS: 157 15:25:24 -12.871025 0.944531 BFGS: 158 15:25:24 -12.888073 0.945250 BFGS: 159 15:25:24 -12.905076 0.945818 BFGS: 160 15:25:24 -12.922038 0.946271 BFGS: 161 15:25:24 -12.938963 0.946597 BFGS: 162 15:25:24 -12.955854 0.946769 BFGS: 163 15:25:24 -12.972716 0.946734 BFGS: 164 15:25:24 -12.989551 0.946449 BFGS: 165 15:25:24 -13.006364 0.945881 BFGS: 166 15:25:24 -13.023158 0.945011 BFGS: 167 15:25:24 -13.039934 0.943826 BFGS: 168 15:25:24 -13.056693 0.942325 BFGS: 169 15:25:24 -13.073441 0.940523 BFGS: 170 15:25:24 -13.090183 0.938494 BFGS: 171 15:25:24 -13.106924 0.936329 BFGS: 172 15:25:24 -13.123665 0.934126 BFGS: 173 15:25:24 -13.140410 0.931999 BFGS: 174 15:25:24 -13.157163 0.930083 BFGS: 175 15:25:24 -13.173929 0.928540 BFGS: 176 15:25:24 -13.190711 0.927575 BFGS: 177 15:25:24 -13.207517 0.927446 BFGS: 178 15:25:25 -13.224356 0.928485 BFGS: 179 15:25:25 -13.241241 0.931106 BFGS: 180 15:25:25 -13.258187 0.934233 BFGS: 181 15:25:25 -13.275198 0.936926 BFGS: 182 15:25:25 -13.292270 0.939189 BFGS: 183 15:25:25 -13.309401 0.941020 BFGS: 184 15:25:25 -13.326588 0.942416 BFGS: 185 15:25:25 -13.343827 0.943375 BFGS: 186 15:25:25 -13.361114 0.943893 BFGS: 187 15:25:25 -13.378447 0.943968 BFGS: 188 15:25:25 -13.395822 0.943596 BFGS: 189 15:25:25 -13.413235 0.942774 BFGS: 190 15:25:25 -13.430682 0.941498 BFGS: 191 15:25:25 -13.448158 0.939766 BFGS: 192 15:25:25 -13.465661 0.937573 BFGS: 193 15:25:25 -13.483188 0.934918 BFGS: 194 15:25:25 -13.500733 0.931807 BFGS: 195 15:25:25 -13.518293 0.928245 BFGS: 196 15:25:25 -13.535860 0.924243 BFGS: 197 15:25:25 -13.553426 0.919817 BFGS: 198 15:25:25 -13.570981 0.914984 BFGS: 199 15:25:25 -13.588514 0.909761 BFGS: 200 15:25:25 -13.606015 0.904163 BFGS: 201 15:25:25 -13.623471 0.898206 BFGS: 202 15:25:25 -13.640865 0.891897 BFGS: 203 15:25:25 -13.658209 0.885213 BFGS: 204 15:25:25 -13.675513 0.878136 BFGS: 205 15:25:25 -13.692787 0.870650 BFGS: 206 15:25:25 -13.710032 0.862750 BFGS: 207 15:25:25 -13.727249 0.854442 BFGS: 208 15:25:25 -13.744431 0.845744 BFGS: 209 15:25:25 -13.761567 0.836684 BFGS: 210 15:25:25 -13.778637 0.827300 BFGS: 211 15:25:25 -13.795618 0.817635 BFGS: 212 15:25:25 -13.812482 0.807739 BFGS: 213 15:25:25 -13.829201 0.797660 BFGS: 214 15:25:25 -13.845745 0.787450 BFGS: 215 15:25:25 -13.862085 0.777151 BFGS: 216 15:25:25 -13.878204 0.771103 BFGS: 217 15:25:25 -13.894091 0.779066 BFGS: 218 15:25:25 -13.909735 0.784408 BFGS: 219 15:25:25 -13.925127 0.787444 BFGS: 220 15:25:25 -13.940263 0.788499 BFGS: 221 15:25:25 -13.955138 0.787882 BFGS: 222 15:25:25 -13.969751 0.785874 BFGS: 223 15:25:25 -13.984103 0.782719 BFGS: 224 15:25:25 -13.998196 0.778630 BFGS: 225 15:25:25 -14.012032 0.773784 BFGS: 226 15:25:25 -14.025614 0.768316 BFGS: 227 15:25:25 -14.038948 0.762539 BFGS: 228 15:25:25 -14.052038 0.756538 BFGS: 229 15:25:25 -14.064896 0.750032 BFGS: 230 15:25:25 -14.077528 0.743130 BFGS: 231 15:25:25 -14.089942 0.735968 BFGS: 232 15:25:25 -14.102144 0.728134 BFGS: 233 15:25:25 -14.114140 0.719412 BFGS: 234 15:25:25 -14.125935 0.709717 BFGS: 235 15:25:25 -14.137530 0.699041 BFGS: 236 15:25:25 -14.148929 0.687428 BFGS: 237 15:25:25 -14.160136 0.674930 BFGS: 238 15:25:25 -14.171152 0.661858 BFGS: 239 15:25:25 -14.181975 0.648590 BFGS: 240 15:25:25 -14.192608 0.635433 BFGS: 241 15:25:25 -14.203051 0.622584 BFGS: 242 15:25:25 -14.213307 0.610069 BFGS: 243 15:25:25 -14.223379 0.597902 BFGS: 244 15:25:25 -14.233271 0.586091 BFGS: 245 15:25:25 -14.242988 0.574641 BFGS: 246 15:25:25 -14.252534 0.563554 BFGS: 247 15:25:25 -14.261914 0.552818 BFGS: 248 15:25:25 -14.271133 0.542052 BFGS: 249 15:25:25 -14.280189 0.531015 BFGS: 250 15:25:25 -14.289081 0.519645 BFGS: 251 15:25:25 -14.297807 0.507916 BFGS: 252 15:25:25 -14.306367 0.495702 BFGS: 253 15:25:25 -14.314759 0.482945 BFGS: 254 15:25:25 -14.322982 0.469647 BFGS: 255 15:25:25 -14.331035 0.455839 BFGS: 256 15:25:25 -14.338918 0.441566 BFGS: 257 15:25:25 -14.346629 0.426888 BFGS: 258 15:25:25 -14.354169 0.411867 BFGS: 259 15:25:25 -14.361537 0.396563 BFGS: 260 15:25:25 -14.368736 0.381026 BFGS: 261 15:25:25 -14.375764 0.365313 BFGS: 262 15:25:25 -14.382624 0.349482 BFGS: 263 15:25:25 -14.389316 0.333587 BFGS: 264 15:25:25 -14.395842 0.317676 BFGS: 265 15:25:25 -14.402204 0.301796 BFGS: 266 15:25:25 -14.408404 0.285993 BFGS: 267 15:25:25 -14.414444 0.270308 BFGS: 268 15:25:25 -14.420326 0.254781 BFGS: 269 15:25:25 -14.426054 0.239449 BFGS: 270 15:25:25 -14.431630 0.224350 BFGS: 271 15:25:25 -14.437056 0.209485 BFGS: 272 15:25:25 -14.442336 0.194848 BFGS: 273 15:25:25 -14.447474 0.180516 BFGS: 274 15:25:25 -14.452472 0.170072 BFGS: 275 15:25:25 -14.457332 0.161202 BFGS: 276 15:25:25 -14.462055 0.152742 BFGS: 277 15:25:25 -14.466644 0.144730 BFGS: 278 15:25:25 -14.471102 0.139066 BFGS: 279 15:25:25 -14.475429 0.145512 BFGS: 280 15:25:25 -14.479630 0.152335 BFGS: 281 15:25:25 -14.483706 0.159509 BFGS: 282 15:25:25 -14.487661 0.167010 BFGS: 283 15:25:25 -14.491500 0.174606 BFGS: 284 15:25:25 -14.495227 0.181888 BFGS: 285 15:25:25 -14.498846 0.190207 BFGS: 286 15:25:25 -14.502350 0.202051 BFGS: 287 15:25:25 -14.505741 0.217083 BFGS: 288 15:25:25 -14.509024 0.234740 BFGS: 289 15:25:25 -14.512214 0.254332 BFGS: 290 15:25:25 -14.515328 0.275138 BFGS: 291 15:25:25 -14.518386 0.296458 BFGS: 292 15:25:25 -14.521413 0.317649 BFGS: 293 15:25:25 -14.524432 0.338146 BFGS: 294 15:25:25 -14.527462 0.357495 BFGS: 295 15:25:25 -14.530521 0.375366 BFGS: 296 15:25:25 -14.533622 0.391542 BFGS: 297 15:25:25 -14.536773 0.405915 BFGS: 298 15:25:25 -14.539980 0.418467 BFGS: 299 15:25:25 -14.543244 0.429218 BFGS: 300 15:25:25 -14.546565 0.438090 BFGS: 301 15:25:25 -14.549937 0.445144 BFGS: 302 15:25:25 -14.553355 0.450526 BFGS: 303 15:25:25 -14.556813 0.454383 BFGS: 304 15:25:25 -14.560306 0.456863 BFGS: 305 15:25:25 -14.563827 0.458113 BFGS: 306 15:25:25 -14.567373 0.458270 BFGS: 307 15:25:25 -14.570940 0.457466 BFGS: 308 15:25:25 -14.574523 0.455823 BFGS: 309 15:25:25 -14.578120 0.453454 BFGS: 310 15:25:25 -14.581728 0.450460 BFGS: 311 15:25:25 -14.585346 0.446936 BFGS: 312 15:25:25 -14.588971 0.442966 BFGS: 313 15:25:25 -14.592604 0.438626 BFGS: 314 15:25:25 -14.596243 0.433985 BFGS: 315 15:25:25 -14.599888 0.429106 BFGS: 316 15:25:25 -14.603539 0.424043 BFGS: 317 15:25:25 -14.607196 0.418848 BFGS: 318 15:25:25 -14.610860 0.413564 BFGS: 319 15:25:25 -14.614529 0.408234 BFGS: 320 15:25:25 -14.618206 0.402881 BFGS: 321 15:25:25 -14.621890 0.397521 BFGS: 322 15:25:25 -14.625581 0.392167 BFGS: 323 15:25:25 -14.629282 0.386832 BFGS: 324 15:25:25 -14.632991 0.381529 BFGS: 325 15:25:25 -14.636710 0.376267 BFGS: 326 15:25:25 -14.640438 0.371058 BFGS: 327 15:25:25 -14.644177 0.365911 BFGS: 328 15:25:25 -14.647925 0.360834 BFGS: 329 15:25:25 -14.651683 0.355836 BFGS: 330 15:25:25 -14.655452 0.350924 BFGS: 331 15:25:25 -14.659231 0.347359 BFGS: 332 15:25:25 -14.663020 0.353258 BFGS: 333 15:25:25 -14.666819 0.359008 BFGS: 334 15:25:25 -14.670628 0.364628 BFGS: 335 15:25:26 -14.674446 0.370140 BFGS: 336 15:25:26 -14.678275 0.375565 BFGS: 337 15:25:26 -14.682112 0.380923 BFGS: 338 15:25:26 -14.685959 0.386233 BFGS: 339 15:25:26 -14.689815 0.391515 BFGS: 340 15:25:26 -14.693680 0.396787 BFGS: 341 15:25:26 -14.697554 0.402068 BFGS: 342 15:25:26 -14.701436 0.407374 BFGS: 343 15:25:26 -14.705327 0.412723 BFGS: 344 15:25:26 -14.709225 0.418130 BFGS: 345 15:25:26 -14.713132 0.423611 BFGS: 346 15:25:26 -14.717047 0.429182 BFGS: 347 15:25:26 -14.720970 0.434857 BFGS: 348 15:25:26 -14.724900 0.440652 BFGS: 349 15:25:26 -14.728838 0.446595 BFGS: 350 15:25:26 -14.732783 0.452628 BFGS: 351 15:25:26 -14.737410 0.436185 BFGS: 352 15:25:26 -14.741757 0.430888 BFGS: 353 15:25:26 -14.746186 0.420604 BFGS: 354 15:25:26 -14.750413 0.433611 BFGS: 355 15:25:26 -14.754774 0.437969 BFGS: 356 15:25:26 -14.759381 0.433039 BFGS: 357 15:25:26 -14.764045 0.429845 BFGS: 358 15:25:26 -14.768843 0.424894 BFGS: 359 15:25:26 -14.773768 0.419465 BFGS: 360 15:25:26 -14.778843 0.413082 BFGS: 361 15:25:26 -14.784080 0.405935 BFGS: 362 15:25:26 -14.789497 0.397956 BFGS: 363 15:25:26 -14.795105 0.389183 BFGS: 364 15:25:26 -14.800887 0.380087 BFGS: 365 15:25:26 -14.806816 0.370842 BFGS: 366 15:25:26 -14.812870 0.361440 BFGS: 367 15:25:26 -14.819027 0.351951 BFGS: 368 15:25:26 -14.825267 0.342405 BFGS: 369 15:25:26 -14.831575 0.332852 BFGS: 370 15:25:26 -14.837935 0.323329 BFGS: 371 15:25:26 -14.844334 0.313880 BFGS: 372 15:25:26 -14.850761 0.304544 BFGS: 373 15:25:26 -14.857207 0.296206 BFGS: 374 15:25:26 -14.863657 0.296262 BFGS: 375 15:25:26 -14.870097 0.296218 BFGS: 376 15:25:26 -14.876515 0.296088 BFGS: 377 15:25:26 -14.882901 0.295886 BFGS: 378 15:25:26 -14.889244 0.295627 BFGS: 379 15:25:26 -14.895535 0.295325 BFGS: 380 15:25:26 -14.901766 0.294994 BFGS: 381 15:25:26 -14.907928 0.294650 BFGS: 382 15:25:26 -14.914011 0.294308 BFGS: 383 15:25:26 -14.920006 0.293909 BFGS: 384 15:25:26 -14.925860 0.292679 BFGS: 385 15:25:26 -14.931621 0.290291 BFGS: 386 15:25:26 -14.937313 0.286747 BFGS: 387 15:25:26 -14.942947 0.282087 BFGS: 388 15:25:26 -14.948520 0.276317 BFGS: 389 15:25:26 -14.954025 0.269448 BFGS: 390 15:25:26 -14.959452 0.262196 BFGS: 391 15:25:26 -14.964791 0.253334 BFGS: 392 15:25:26 -14.969990 0.236629 BFGS: 393 15:25:26 -14.975046 0.216874 BFGS: 394 15:25:26 -14.979959 0.203871 BFGS: 395 15:25:26 -14.984647 0.185951 BFGS: 396 15:25:26 -14.989058 0.164399 BFGS: 397 15:25:26 -14.993112 0.155400 BFGS: 398 15:25:26 -14.996781 0.149680 BFGS: 399 15:25:26 -15.000041 0.143672 BFGS: 400 15:25:26 -15.002918 0.137147 BFGS: 401 15:25:26 -15.005449 0.130773 BFGS: 402 15:25:26 -15.007698 0.166776 BFGS: 403 15:25:26 -15.009722 0.196709 BFGS: 404 15:25:26 -15.011582 0.220575 BFGS: 405 15:25:26 -15.013323 0.238432 BFGS: 406 15:25:26 -15.014982 0.250933 BFGS: 407 15:25:26 -15.016584 0.258687 BFGS: 408 15:25:26 -15.018144 0.262482 BFGS: 409 15:25:26 -15.019674 0.262984 BFGS: 410 15:25:26 -15.021178 0.260831 BFGS: 411 15:25:26 -15.022661 0.256546 BFGS: 412 15:25:26 -15.024123 0.250578 BFGS: 413 15:25:26 -15.025565 0.243288 BFGS: 414 15:25:26 -15.026986 0.234979 BFGS: 415 15:25:26 -15.028384 0.225895 BFGS: 416 15:25:26 -15.029757 0.216239 BFGS: 417 15:25:26 -15.031104 0.206180 BFGS: 418 15:25:26 -15.032420 0.195856 BFGS: 419 15:25:26 -15.033705 0.185387 BFGS: 420 15:25:26 -15.034956 0.174872 BFGS: 421 15:25:26 -15.036170 0.164396 BFGS: 422 15:25:26 -15.037344 0.154031 BFGS: 423 15:25:26 -15.038478 0.143839 BFGS: 424 15:25:26 -15.039569 0.133872 BFGS: 425 15:25:26 -15.040616 0.124174 BFGS: 426 15:25:26 -15.041618 0.114781 BFGS: 427 15:25:26 -15.042574 0.106558 BFGS: 428 15:25:26 -15.043486 0.104712 BFGS: 429 15:25:26 -15.044352 0.102581 BFGS: 430 15:25:26 -15.045173 0.100224 BFGS: 431 15:25:26 -15.045950 0.097698 BFGS: 432 15:25:26 -15.046686 0.095058 BFGS: 433 15:25:26 -15.047380 0.092354 BFGS: 434 15:25:26 -15.048035 0.089634 BFGS: 435 15:25:26 -15.048653 0.086943 BFGS: 436 15:25:26 -15.049237 0.084325 BFGS: 437 15:25:26 -15.049788 0.081820 BFGS: 438 15:25:26 -15.050310 0.079449 BFGS: 439 15:25:26 -15.050804 0.076982 BFGS: 440 15:25:26 -15.051272 0.074359 BFGS: 441 15:25:26 -15.051714 0.071613 BFGS: 442 15:25:26 -15.052132 0.068768 BFGS: 443 15:25:26 -15.052526 0.065847 BFGS: 444 15:25:26 -15.052898 0.062870 BFGS: 445 15:25:26 -15.053249 0.059857 BFGS: 446 15:25:26 -15.053579 0.056824 BFGS: 447 15:25:26 -15.053889 0.053787 BFGS: 448 15:25:26 -15.054181 0.050760 BFGS: 449 15:25:26 -15.054455 0.047758 BFGS: 450 15:25:26 -15.054712 0.044791 BFGS: 451 15:25:26 -15.054952 0.041871 BFGS: 452 15:25:26 -15.055178 0.039007 BFGS: 453 15:25:26 -15.055389 0.036210 BFGS: 454 15:25:26 -15.055586 0.033487 BFGS: 455 15:25:26 -15.055771 0.030846 BFGS: 456 15:25:26 -15.055943 0.028294 BFGS: 457 15:25:26 -15.056105 0.025836 BFGS: 458 15:25:26 -15.056256 0.023653 BFGS: 459 15:25:26 -15.056398 0.023514 BFGS: 460 15:25:26 -15.056532 0.023314 BFGS: 461 15:25:26 -15.056657 0.024394 BFGS: 462 15:25:26 -15.056775 0.025525 BFGS: 463 15:25:26 -15.056886 0.026610 BFGS: 464 15:25:26 -15.056992 0.027672 BFGS: 465 15:25:26 -15.057093 0.028734 BFGS: 466 15:25:26 -15.057188 0.029785 BFGS: 467 15:25:26 -15.057279 0.030811 BFGS: 468 15:25:26 -15.057366 0.031804 BFGS: 469 15:25:26 -15.057449 0.032758 BFGS: 470 15:25:26 -15.057527 0.033667 BFGS: 471 15:25:26 -15.057602 0.034528 BFGS: 472 15:25:26 -15.057674 0.035337 BFGS: 473 15:25:26 -15.057742 0.036094 BFGS: 474 15:25:26 -15.057807 0.036798 BFGS: 475 15:25:26 -15.057869 0.037447 BFGS: 476 15:25:26 -15.057928 0.038041 BFGS: 477 15:25:26 -15.057985 0.038576 BFGS: 478 15:25:26 -15.058040 0.039051 BFGS: 479 15:25:26 -15.058092 0.039464 BFGS: 480 15:25:26 -15.058143 0.039813 BFGS: 481 15:25:26 -15.058192 0.040093 BFGS: 482 15:25:26 -15.058239 0.040302 BFGS: 483 15:25:26 -15.058285 0.040438 BFGS: 484 15:25:26 -15.058330 0.040496 BFGS: 485 15:25:26 -15.058374 0.040474 BFGS: 486 15:25:26 -15.058418 0.040369 BFGS: 487 15:25:26 -15.058460 0.040177 BFGS: 488 15:25:26 -15.058503 0.039896 BFGS: 489 15:25:26 -15.058544 0.039523 BFGS: 490 15:25:26 -15.058586 0.039057 BFGS: 491 15:25:26 -15.058628 0.038497 BFGS: 492 15:25:26 -15.058669 0.037840 BFGS: 493 15:25:26 -15.058710 0.037088 BFGS: 494 15:25:26 -15.058751 0.036241 BFGS: 495 15:25:26 -15.058791 0.035302 BFGS: 496 15:25:27 -15.058832 0.034275 BFGS: 497 15:25:27 -15.058871 0.033165 BFGS: 498 15:25:27 -15.058910 0.031983 BFGS: 499 15:25:27 -15.058948 0.030737 BFGS: 500 15:25:27 -15.058985 0.029432 BFGS: 501 15:25:27 -15.059020 0.028067 BFGS: 502 15:25:27 -15.059055 0.026645 BFGS: 503 15:25:27 -15.059087 0.025169 BFGS: 504 15:25:27 -15.059119 0.023642 BFGS: 505 15:25:27 -15.059148 0.022068 BFGS: 506 15:25:27 -15.059176 0.020453 BFGS: 507 15:25:27 -15.059201 0.018800 BFGS: 508 15:25:27 -15.059225 0.017115 BFGS: 509 15:25:27 -15.059246 0.015405 BFGS: 510 15:25:27 -15.059266 0.013675 BFGS: 511 15:25:27 -15.059283 0.011934 BFGS: 512 15:25:27 -15.059297 0.010190 BFGS: 513 15:25:27 -15.059310 0.008447 BFGS: 514 15:25:27 -15.059320 0.006704 BFGS: 515 15:25:27 -15.059328 0.004959 BFGS: 516 15:25:27 -15.059333 0.003213 BFGS: 517 15:25:27 -15.059336 0.001464 BFGS: 518 15:25:27 -15.059337 0.000196 BFGS: 519 15:25:27 -15.059337 0.000154 BFGS: 520 15:25:27 -15.059337 0.000030 BFGS: 521 15:25:27 -15.059337 0.000006 BFGS: 522 15:25:27 -15.059337 0.000006 BFGS: 523 15:25:27 -15.059337 0.000088 BFGS: 524 15:25:27 -15.059337 0.000121 BFGS: 525 15:25:27 -15.059337 0.000147 BFGS: 526 15:25:27 -15.059337 0.000089 BFGS: 527 15:25:27 -15.059337 0.000016 BFGS: 528 15:25:27 -15.059337 0.000005 BFGS: 529 15:25:27 -15.059337 0.000007 BFGS: 530 15:25:27 -15.059337 0.000003 BFGS: 531 15:25:27 -15.059337 0.000000 BFGS: 532 15:25:27 -15.059337 0.000002 BFGS: 533 15:25:27 -15.059337 0.000203 BFGS: 534 15:25:27 -15.059337 0.000003 BFGS: 535 15:25:27 -15.059337 0.000005 BFGS: 536 15:25:27 -15.059337 0.000006 BFGS: 537 15:25:27 -15.059337 0.000007 BFGS: 538 15:25:27 -15.059337 0.000007 BFGS: 539 15:25:27 -15.059337 0.000005 BFGS: 540 15:25:27 -15.059337 0.000002 BFGS: 541 15:25:27 -15.059337 0.000000 BFGS: 542 15:25:27 -15.059337 0.000000 BFGS: 543 15:25:27 -15.059337 0.000000 BFGS: 544 15:25:27 -15.059337 0.000000 Minimization converged after 544 steps. Maximum force component: 2.403549451482357e-11 eV/Angstrom Maximum stress component: 5.079412584018762e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.54256637 0.25 0.93208375] [0.45743363 0.75 0.06791625] [0.70442539 0.25 0.18780789] [0.29557461 0.75 0.81219211] [0.15605624 0.25 0.68866701] [0.84394376 0.75 0.31133299] [0.31467733 0.25 0.45227277] [0.68532267 0.75 0.54772723]] cellpar = Cell([[2.6476666582964254, -1.0153797334424169e-17, 0.2601878609327297], [-6.118150868612726e-18, 2.660420353333361, -1.6161056827365655e-16], [1.5589657638125052, 8.263509484630705e-16, 20.999729642587074]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.92207361e-14 3.44219134e-30 8.99473638e-14] [-1.92207361e-14 -3.44216009e-30 -8.99473638e-14] [ 1.92207361e-14 3.44216009e-30 8.99473638e-14] [-1.92207361e-14 -3.44216009e-30 -8.99473638e-14] [-3.34863560e-12 9.85634641e-28 2.40354945e-11] [ 3.34863560e-12 -9.85634641e-28 -2.40354945e-11]] stress = [-3.60549360e-13 -5.07941258e-13 3.20990183e-13 1.21239617e-30 -8.01364033e-14 -1.67718566e-31] energy per atom = -1.8824171264229788 =============================================== ==== 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 15:25:28 -10.217132 1.407509 BFGS: 1 15:25:28 -10.393576 1.343757 BFGS: 2 15:25:28 -10.730722 1.185938 BFGS: 3 15:25:28 -11.014478 1.109227 BFGS: 4 15:25:28 -11.242618 1.180055 BFGS: 5 15:25:28 -11.423348 1.247873 BFGS: 6 15:25:28 -11.588984 1.270792 BFGS: 7 15:25:28 -11.737033 1.127130 BFGS: 8 15:25:28 -11.865406 0.995997 BFGS: 9 15:25:28 -11.975332 0.899718 BFGS: 10 15:25:28 -12.068044 0.863052 BFGS: 11 15:25:28 -12.145014 0.828166 BFGS: 12 15:25:28 -12.207750 0.793206 BFGS: 13 15:25:28 -12.257536 0.766906 BFGS: 14 15:25:28 -12.295187 0.749868 BFGS: 15 15:25:28 -12.325198 0.724583 BFGS: 16 15:25:28 -12.350698 0.690258 BFGS: 17 15:25:28 -12.372598 0.654392 BFGS: 18 15:25:28 -12.392008 0.620923 BFGS: 19 15:25:28 -12.410221 0.590809 BFGS: 20 15:25:28 -12.428270 0.564035 BFGS: 21 15:25:28 -12.446808 0.540307 BFGS: 22 15:25:28 -12.466171 0.519259 BFGS: 23 15:25:28 -12.486484 0.500530 BFGS: 24 15:25:28 -12.507747 0.483793 BFGS: 25 15:25:28 -12.529897 0.468770 BFGS: 26 15:25:28 -12.552837 0.455222 BFGS: 27 15:25:28 -12.576455 0.442949 BFGS: 28 15:25:28 -12.600632 0.431775 BFGS: 29 15:25:28 -12.625248 0.434655 BFGS: 30 15:25:28 -12.650168 0.446793 BFGS: 31 15:25:28 -12.675259 0.457306 BFGS: 32 15:25:28 -12.700405 0.466133 BFGS: 33 15:25:28 -12.725502 0.473258 BFGS: 34 15:25:28 -12.750463 0.478702 BFGS: 35 15:25:28 -12.775210 0.482515 BFGS: 36 15:25:28 -12.799679 0.484656 BFGS: 37 15:25:28 -12.823823 0.485065 BFGS: 38 15:25:28 -12.847623 0.483972 BFGS: 39 15:25:28 -12.871064 0.481601 BFGS: 40 15:25:28 -12.894130 0.478154 BFGS: 41 15:25:28 -12.916811 0.473831 BFGS: 42 15:25:28 -12.939095 0.467215 BFGS: 43 15:25:28 -12.960980 0.455819 BFGS: 44 15:25:28 -12.982484 0.439671 BFGS: 45 15:25:28 -13.003617 0.419721 BFGS: 46 15:25:28 -13.024378 0.397517 BFGS: 47 15:25:28 -13.044758 0.378109 BFGS: 48 15:25:28 -13.064739 0.379392 BFGS: 49 15:25:28 -13.084298 0.380623 BFGS: 50 15:25:28 -13.103415 0.381801 BFGS: 51 15:25:28 -13.122073 0.382891 BFGS: 52 15:25:28 -13.140262 0.383855 BFGS: 53 15:25:28 -13.157981 0.384664 BFGS: 54 15:25:28 -13.175230 0.385303 BFGS: 55 15:25:28 -13.192018 0.385764 BFGS: 56 15:25:28 -13.208354 0.386050 BFGS: 57 15:25:28 -13.224250 0.386165 BFGS: 58 15:25:28 -13.239719 0.386116 BFGS: 59 15:25:28 -13.254775 0.385909 BFGS: 60 15:25:28 -13.269433 0.385553 BFGS: 61 15:25:28 -13.283708 0.385053 BFGS: 62 15:25:28 -13.297614 0.384414 BFGS: 63 15:25:28 -13.311166 0.383643 BFGS: 64 15:25:29 -13.324380 0.382743 BFGS: 65 15:25:29 -13.337270 0.381720 BFGS: 66 15:25:29 -13.349849 0.380578 BFGS: 67 15:25:29 -13.362133 0.379320 BFGS: 68 15:25:29 -13.374134 0.377950 BFGS: 69 15:25:29 -13.385865 0.376472 BFGS: 70 15:25:29 -13.397340 0.374888 BFGS: 71 15:25:29 -13.408571 0.373203 BFGS: 72 15:25:29 -13.419569 0.371418 BFGS: 73 15:25:29 -13.430346 0.369536 BFGS: 74 15:25:29 -13.440912 0.367562 BFGS: 75 15:25:29 -13.451277 0.365497 BFGS: 76 15:25:29 -13.461453 0.363345 BFGS: 77 15:25:29 -13.471447 0.361108 BFGS: 78 15:25:29 -13.481269 0.358789 BFGS: 79 15:25:29 -13.490927 0.356391 BFGS: 80 15:25:29 -13.500429 0.353916 BFGS: 81 15:25:29 -13.509782 0.351368 BFGS: 82 15:25:29 -13.518994 0.348749 BFGS: 83 15:25:29 -13.528071 0.346063 BFGS: 84 15:25:29 -13.537020 0.343311 BFGS: 85 15:25:29 -13.545845 0.340498 BFGS: 86 15:25:29 -13.554553 0.337626 BFGS: 87 15:25:29 -13.563149 0.334697 BFGS: 88 15:25:29 -13.571636 0.331716 BFGS: 89 15:25:29 -13.580019 0.328685 BFGS: 90 15:25:29 -13.588303 0.325608 BFGS: 91 15:25:29 -13.596491 0.322487 BFGS: 92 15:25:29 -13.604586 0.319326 BFGS: 93 15:25:29 -13.612592 0.316128 BFGS: 94 15:25:29 -13.620510 0.312896 BFGS: 95 15:25:29 -13.628344 0.309634 BFGS: 96 15:25:29 -13.636097 0.306345 BFGS: 97 15:25:29 -13.643769 0.303032 BFGS: 98 15:25:29 -13.651364 0.299699 BFGS: 99 15:25:29 -13.658883 0.296350 BFGS: 100 15:25:29 -13.666327 0.292988 BFGS: 101 15:25:29 -13.673698 0.289616 BFGS: 102 15:25:29 -13.680998 0.286238 BFGS: 103 15:25:29 -13.688228 0.282858 BFGS: 104 15:25:29 -13.695389 0.279479 BFGS: 105 15:25:29 -13.702483 0.276105 BFGS: 106 15:25:29 -13.709510 0.272740 BFGS: 107 15:25:29 -13.716472 0.269387 BFGS: 108 15:25:29 -13.723370 0.266050 BFGS: 109 15:25:29 -13.730206 0.262732 BFGS: 110 15:25:29 -13.736981 0.259438 BFGS: 111 15:25:29 -13.743696 0.256170 BFGS: 112 15:25:29 -13.750354 0.252931 BFGS: 113 15:25:29 -13.756956 0.249726 BFGS: 114 15:25:29 -13.763505 0.246557 BFGS: 115 15:25:29 -13.770001 0.243427 BFGS: 116 15:25:29 -13.776446 0.240333 BFGS: 117 15:25:29 -13.782842 0.237273 BFGS: 118 15:25:29 -13.789192 0.234251 BFGS: 119 15:25:29 -13.795495 0.231277 BFGS: 120 15:25:29 -13.801755 0.228374 BFGS: 121 15:25:29 -13.807974 0.225519 BFGS: 122 15:25:29 -13.814153 0.222724 BFGS: 123 15:25:29 -13.820296 0.219973 BFGS: 124 15:25:29 -13.826402 0.217271 BFGS: 125 15:25:29 -13.832476 0.214610 BFGS: 126 15:25:29 -13.838519 0.211989 BFGS: 127 15:25:29 -13.844533 0.209402 BFGS: 128 15:25:29 -13.850521 0.206848 BFGS: 129 15:25:29 -13.856485 0.204320 BFGS: 130 15:25:29 -13.862426 0.201814 BFGS: 131 15:25:29 -13.868348 0.199333 BFGS: 132 15:25:29 -13.874254 0.196868 BFGS: 133 15:25:29 -13.880145 0.195098 BFGS: 134 15:25:29 -13.886025 0.194200 BFGS: 135 15:25:29 -13.891896 0.193167 BFGS: 136 15:25:29 -13.897762 0.192034 BFGS: 137 15:25:29 -13.903624 0.191165 BFGS: 138 15:25:29 -13.909486 0.194493 BFGS: 139 15:25:29 -13.915351 0.197928 BFGS: 140 15:25:29 -13.921221 0.201471 BFGS: 141 15:25:29 -13.927098 0.205120 BFGS: 142 15:25:29 -13.932985 0.208872 BFGS: 143 15:25:29 -13.938883 0.212725 BFGS: 144 15:25:29 -13.944795 0.216674 BFGS: 145 15:25:29 -13.950720 0.220713 BFGS: 146 15:25:29 -13.956658 0.224835 BFGS: 147 15:25:29 -13.962609 0.229028 BFGS: 148 15:25:29 -13.968567 0.233274 BFGS: 149 15:25:29 -13.974543 0.237596 BFGS: 150 15:25:29 -13.980538 0.241979 BFGS: 151 15:25:29 -13.986569 0.246453 BFGS: 152 15:25:29 -13.992636 0.251010 BFGS: 153 15:25:29 -13.998759 0.255691 BFGS: 154 15:25:29 -14.004940 0.260473 BFGS: 155 15:25:29 -14.011200 0.265394 BFGS: 156 15:25:29 -14.017545 0.270427 BFGS: 157 15:25:29 -14.024001 0.275615 BFGS: 158 15:25:29 -14.030573 0.280925 BFGS: 159 15:25:29 -14.037294 0.286402 BFGS: 160 15:25:29 -14.044173 0.292010 BFGS: 161 15:25:29 -14.051244 0.297794 BFGS: 162 15:25:29 -14.058524 0.303714 BFGS: 163 15:25:29 -14.066051 0.309811 BFGS: 164 15:25:29 -14.073847 0.316041 BFGS: 165 15:25:29 -14.081956 0.322437 BFGS: 166 15:25:29 -14.090404 0.328946 BFGS: 167 15:25:29 -14.099240 0.335591 BFGS: 168 15:25:29 -14.108495 0.342308 BFGS: 169 15:25:29 -14.118220 0.349097 BFGS: 170 15:25:29 -14.128453 0.355886 BFGS: 171 15:25:29 -14.139244 0.362646 BFGS: 172 15:25:29 -14.150631 0.369287 BFGS: 173 15:25:29 -14.162648 0.375743 BFGS: 174 15:25:29 -14.175316 0.381902 BFGS: 175 15:25:29 -14.188654 0.387653 BFGS: 176 15:25:29 -14.202662 0.392630 BFGS: 177 15:25:29 -14.217321 0.398385 BFGS: 178 15:25:29 -14.232590 0.403236 BFGS: 179 15:25:29 -14.248413 0.406905 BFGS: 180 15:25:29 -14.264714 0.409250 BFGS: 181 15:25:29 -14.281403 0.410153 BFGS: 182 15:25:29 -14.298376 0.409528 BFGS: 183 15:25:29 -14.315520 0.407325 BFGS: 184 15:25:29 -14.332716 0.403539 BFGS: 185 15:25:29 -14.349829 0.398242 BFGS: 186 15:25:29 -14.366800 0.391455 BFGS: 187 15:25:29 -14.383587 0.383208 BFGS: 188 15:25:29 -14.400153 0.373540 BFGS: 189 15:25:29 -14.416465 0.362501 BFGS: 190 15:25:29 -14.432483 0.350146 BFGS: 191 15:25:29 -14.448169 0.336541 BFGS: 192 15:25:29 -14.463485 0.321759 BFGS: 193 15:25:29 -14.478398 0.305881 BFGS: 194 15:25:29 -14.492877 0.288991 BFGS: 195 15:25:29 -14.506906 0.271182 BFGS: 196 15:25:29 -14.520474 0.252546 BFGS: 197 15:25:29 -14.533576 0.233183 BFGS: 198 15:25:29 -14.546203 0.213193 BFGS: 199 15:25:29 -14.558352 0.192677 BFGS: 200 15:25:29 -14.570025 0.171737 BFGS: 201 15:25:29 -14.581224 0.150473 BFGS: 202 15:25:29 -14.591955 0.135494 BFGS: 203 15:25:29 -14.602227 0.139313 BFGS: 204 15:25:29 -14.612052 0.144063 BFGS: 205 15:25:29 -14.621444 0.148774 BFGS: 206 15:25:29 -14.630418 0.153444 BFGS: 207 15:25:29 -14.638992 0.158071 BFGS: 208 15:25:29 -14.647185 0.162654 BFGS: 209 15:25:29 -14.655019 0.167192 BFGS: 210 15:25:29 -14.662515 0.171687 BFGS: 211 15:25:29 -14.669694 0.176138 BFGS: 212 15:25:29 -14.676581 0.180547 BFGS: 213 15:25:29 -14.683198 0.184916 BFGS: 214 15:25:29 -14.689567 0.189246 BFGS: 215 15:25:29 -14.695712 0.193538 BFGS: 216 15:25:29 -14.701654 0.197806 BFGS: 217 15:25:29 -14.707414 0.201895 BFGS: 218 15:25:29 -14.713011 0.205499 BFGS: 219 15:25:29 -14.718457 0.208587 BFGS: 220 15:25:29 -14.723766 0.211817 BFGS: 221 15:25:29 -14.728950 0.225346 BFGS: 222 15:25:29 -14.734020 0.238188 BFGS: 223 15:25:29 -14.738985 0.250344 BFGS: 224 15:25:29 -14.743853 0.261813 BFGS: 225 15:25:29 -14.748634 0.272597 BFGS: 226 15:25:29 -14.753334 0.282703 BFGS: 227 15:25:29 -14.757964 0.292139 BFGS: 228 15:25:29 -14.762530 0.300919 BFGS: 229 15:25:29 -14.767041 0.309054 BFGS: 230 15:25:29 -14.771504 0.316560 BFGS: 231 15:25:29 -14.775927 0.323450 BFGS: 232 15:25:29 -14.780320 0.329749 BFGS: 233 15:25:29 -14.784671 0.335475 BFGS: 234 15:25:29 -14.788956 0.340559 BFGS: 235 15:25:29 -14.793166 0.344978 BFGS: 236 15:25:29 -14.797302 0.348831 BFGS: 237 15:25:29 -14.801377 0.352103 BFGS: 238 15:25:29 -14.805409 0.354770 BFGS: 239 15:25:29 -14.809425 0.356834 BFGS: 240 15:25:29 -14.813451 0.358307 BFGS: 241 15:25:30 -14.817511 0.359220 BFGS: 242 15:25:30 -14.821624 0.359610 BFGS: 243 15:25:30 -14.825808 0.359518 BFGS: 244 15:25:30 -14.830070 0.358989 BFGS: 245 15:25:30 -14.834417 0.358065 BFGS: 246 15:25:30 -14.838851 0.356780 BFGS: 247 15:25:30 -14.843371 0.355165 BFGS: 248 15:25:30 -14.847977 0.353249 BFGS: 249 15:25:30 -14.852664 0.367563 BFGS: 250 15:25:30 -14.857430 0.387845 BFGS: 251 15:25:30 -14.862270 0.407006 BFGS: 252 15:25:30 -14.867179 0.425078 BFGS: 253 15:25:30 -14.872154 0.442109 BFGS: 254 15:25:30 -14.877189 0.458147 BFGS: 255 15:25:30 -14.882283 0.473218 BFGS: 256 15:25:30 -14.887427 0.487333 BFGS: 257 15:25:30 -14.892613 0.500411 BFGS: 258 15:25:30 -14.897836 0.512373 BFGS: 259 15:25:30 -14.903092 0.523145 BFGS: 260 15:25:30 -14.908376 0.532661 BFGS: 261 15:25:30 -14.913684 0.540854 BFGS: 262 15:25:30 -14.919012 0.547661 BFGS: 263 15:25:30 -14.924359 0.553081 BFGS: 264 15:25:30 -14.929682 0.557064 BFGS: 265 15:25:30 -14.934976 0.558749 BFGS: 266 15:25:30 -14.940258 0.557157 BFGS: 267 15:25:30 -14.945558 0.551396 BFGS: 268 15:25:30 -14.950911 0.540719 BFGS: 269 15:25:30 -14.956359 0.524577 BFGS: 270 15:25:30 -14.961940 0.502652 BFGS: 271 15:25:30 -14.967684 0.474889 BFGS: 272 15:25:30 -14.973602 0.441497 BFGS: 273 15:25:30 -14.979687 0.402939 BFGS: 274 15:25:30 -14.985909 0.359895 BFGS: 275 15:25:30 -14.992212 0.313234 BFGS: 276 15:25:30 -14.998523 0.263972 BFGS: 277 15:25:30 -15.004748 0.228091 BFGS: 278 15:25:30 -15.010787 0.237766 BFGS: 279 15:25:30 -15.016538 0.241353 BFGS: 280 15:25:30 -15.021908 0.239339 BFGS: 281 15:25:30 -15.026820 0.232378 BFGS: 282 15:25:30 -15.031222 0.221218 BFGS: 283 15:25:30 -15.035081 0.206680 BFGS: 284 15:25:30 -15.038379 0.189587 BFGS: 285 15:25:30 -15.041122 0.170713 BFGS: 286 15:25:30 -15.043340 0.157140 BFGS: 287 15:25:30 -15.045088 0.178521 BFGS: 288 15:25:30 -15.046442 0.195265 BFGS: 289 15:25:30 -15.047503 0.207305 BFGS: 290 15:25:30 -15.048390 0.214503 BFGS: 291 15:25:30 -15.049219 0.216700 BFGS: 292 15:25:30 -15.050085 0.213853 BFGS: 293 15:25:30 -15.051036 0.206028 BFGS: 294 15:25:30 -15.052075 0.193203 BFGS: 295 15:25:30 -15.053177 0.175189 BFGS: 296 15:25:30 -15.054294 0.151668 BFGS: 297 15:25:30 -15.055359 0.122286 BFGS: 298 15:25:30 -15.056292 0.086701 BFGS: 299 15:25:30 -15.057007 0.044535 BFGS: 300 15:25:30 -15.057413 0.024175 BFGS: 301 15:25:30 -15.057497 0.025184 BFGS: 302 15:25:30 -15.057561 0.032047 BFGS: 303 15:25:30 -15.057669 0.032561 BFGS: 304 15:25:30 -15.057746 0.040919 BFGS: 305 15:25:30 -15.057876 0.046716 BFGS: 306 15:25:30 -15.058094 0.045265 BFGS: 307 15:25:30 -15.058279 0.038046 BFGS: 308 15:25:30 -15.058436 0.029567 BFGS: 309 15:25:30 -15.058566 0.021127 BFGS: 310 15:25:30 -15.058670 0.015876 BFGS: 311 15:25:30 -15.058750 0.016935 BFGS: 312 15:25:30 -15.058811 0.017454 BFGS: 313 15:25:30 -15.058861 0.017576 BFGS: 314 15:25:30 -15.058905 0.017418 BFGS: 315 15:25:30 -15.058945 0.017089 BFGS: 316 15:25:30 -15.058982 0.016653 BFGS: 317 15:25:30 -15.059018 0.016044 BFGS: 318 15:25:30 -15.059052 0.015298 BFGS: 319 15:25:30 -15.059084 0.014507 BFGS: 320 15:25:30 -15.059115 0.013658 BFGS: 321 15:25:30 -15.059143 0.012885 BFGS: 322 15:25:30 -15.059170 0.012214 BFGS: 323 15:25:30 -15.059195 0.011514 BFGS: 324 15:25:30 -15.059217 0.010655 BFGS: 325 15:25:30 -15.059238 0.009669 BFGS: 326 15:25:30 -15.059256 0.008587 BFGS: 327 15:25:30 -15.059272 0.007701 BFGS: 328 15:25:30 -15.059286 0.006988 BFGS: 329 15:25:30 -15.059297 0.006331 BFGS: 330 15:25:30 -15.059307 0.005729 BFGS: 331 15:25:30 -15.059315 0.005176 BFGS: 332 15:25:30 -15.059321 0.004662 BFGS: 333 15:25:30 -15.059326 0.004169 BFGS: 334 15:25:30 -15.059330 0.003677 BFGS: 335 15:25:30 -15.059332 0.003163 BFGS: 336 15:25:30 -15.059334 0.002605 BFGS: 337 15:25:30 -15.059335 0.001995 BFGS: 338 15:25:30 -15.059336 0.001452 BFGS: 339 15:25:30 -15.059337 0.001264 BFGS: 340 15:25:30 -15.059337 0.000839 BFGS: 341 15:25:30 -15.059337 0.000571 BFGS: 342 15:25:30 -15.059337 0.000247 BFGS: 343 15:25:30 -15.059337 0.000167 BFGS: 344 15:25:30 -15.059337 0.000163 BFGS: 345 15:25:30 -15.059337 0.000191 BFGS: 346 15:25:30 -15.059337 0.000154 BFGS: 347 15:25:30 -15.059337 0.000073 BFGS: 348 15:25:30 -15.059337 0.000101 BFGS: 349 15:25:30 -15.059337 0.000042 BFGS: 350 15:25:30 -15.059337 0.000007 BFGS: 351 15:25:30 -15.059337 0.000006 BFGS: 352 15:25:30 -15.059337 0.000001 BFGS: 353 15:25:30 -15.059337 0.000000 BFGS: 354 15:25:30 -15.059337 0.000000 BFGS: 355 15:25:30 -15.059337 0.000000 BFGS: 356 15:25:30 -15.059337 0.000044 BFGS: 357 15:25:30 -15.059337 0.000004 BFGS: 358 15:25:30 -15.059337 0.000066 BFGS: 359 15:25:30 -15.059337 0.000002 BFGS: 360 15:25:30 -15.059337 0.000001 BFGS: 361 15:25:30 -15.059337 0.000002 BFGS: 362 15:25:30 -15.059337 0.000003 BFGS: 363 15:25:30 -15.059337 0.000002 BFGS: 364 15:25:30 -15.059337 0.000001 BFGS: 365 15:25:30 -15.059337 0.000000 BFGS: 366 15:25:30 -15.059337 0.000000 Minimization converged after 366 steps. Maximum force component: 2.1123198928657454e-09 eV/Angstrom Maximum stress component: 4.658886003150797e-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] [0.74107532 0.25 0.6868623 ] [0.25892468 0.75 0.3131377 ] [0.27123709 0.25 0.45150416] [0.72876291 0.75 0.54849584]] cellpar = Cell([[2.6602349400736864, 9.212766097373952e-18, -0.03140886583862223], [4.543576809692301e-18, 2.660420353029665, 2.5229106284099253e-16], [1.406010738989858, -1.0665093622000293e-18, 20.402602664129898]]) forces = [[-2.01855893e-11 -8.16924104e-29 4.07858255e-11] [ 2.01855893e-11 8.16924002e-29 -4.07858255e-11] [-2.01855893e-11 -8.16924104e-29 4.07858255e-11] [ 2.01855893e-11 8.16924002e-29 -4.07858255e-11] [-1.25594371e-36 -3.73504120e-54 -2.09897357e-36] [ 1.25594371e-36 3.73504120e-54 2.09897357e-36] [ 1.30955465e-09 5.14497569e-27 -2.11231989e-09] [-1.30955465e-09 -5.14497569e-27 2.11231989e-09]] stress = [-4.65888600e-10 -2.21247017e-10 -3.05858197e-11 5.83206387e-29 2.41169716e-11 3.92861441e-28] energy per atom = -1.8824171264229776 =============================================== 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