element(s): ['H', 'W'] AFLOW prototype label: A5B_oP12_51_eij_f Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0022', '0.47970744', '0.72894939', '0.13832868', '0.87997434', '0.89546222', '0.31379911', '0.92106804', '0.78000406'] 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 = [[0.25 0. 0.13832868] [0.89546222 0. 0.31379911] [0.92106804 0.5 0.78000406] [0.25 0.5 0.87997434]] spacegroup = 51 cell = [[6.0022, 0, 0], [0, 2.8793, 0], [0, 0, 4.3753]] ========================================= Step Time Energy fmax BFGS: 0 15:46:29 -1.691612 2.434834 BFGS: 1 15:46:29 -2.240869 1.479448 BFGS: 2 15:46:29 -2.713606 1.083558 BFGS: 3 15:46:29 -2.972701 1.117074 BFGS: 4 15:46:29 -3.129855 1.043025 BFGS: 5 15:46:29 -3.239017 0.975380 BFGS: 6 15:46:29 -3.328478 0.931354 BFGS: 7 15:46:29 -3.407238 0.886565 BFGS: 8 15:46:29 -3.481082 0.846774 BFGS: 9 15:46:30 -3.552555 0.794251 BFGS: 10 15:46:30 -3.623287 0.762083 BFGS: 11 15:46:30 -3.694943 0.773166 BFGS: 12 15:46:30 -3.768495 0.795832 BFGS: 13 15:46:30 -3.844211 0.824029 BFGS: 14 15:46:30 -3.920000 0.843808 BFGS: 15 15:46:30 -3.994022 0.853433 BFGS: 16 15:46:30 -4.064717 0.853226 BFGS: 17 15:46:30 -4.131696 0.848769 BFGS: 18 15:46:30 -4.194771 0.840834 BFGS: 19 15:46:30 -4.253938 0.829614 BFGS: 20 15:46:30 -4.309476 0.815882 BFGS: 21 15:46:30 -4.361887 0.800183 BFGS: 22 15:46:30 -4.412663 0.792803 BFGS: 23 15:46:30 -4.461253 0.789441 BFGS: 24 15:46:30 -4.507182 0.786117 BFGS: 25 15:46:30 -4.551023 0.783009 BFGS: 26 15:46:30 -4.593252 0.780337 BFGS: 27 15:46:30 -4.634242 0.778343 BFGS: 28 15:46:30 -4.674238 0.777008 BFGS: 29 15:46:30 -4.713322 0.776352 BFGS: 30 15:46:30 -4.751532 0.775128 BFGS: 31 15:46:30 -4.788942 0.772362 BFGS: 32 15:46:30 -4.825687 0.768171 BFGS: 33 15:46:31 -4.861873 0.762652 BFGS: 34 15:46:31 -4.897578 0.755892 BFGS: 35 15:46:31 -4.932866 0.747968 BFGS: 36 15:46:31 -4.967784 0.738954 BFGS: 37 15:46:31 -5.002367 0.728920 BFGS: 38 15:46:31 -5.036643 0.717937 BFGS: 39 15:46:31 -5.070632 0.706080 BFGS: 40 15:46:31 -5.104355 0.693503 BFGS: 41 15:46:31 -5.137839 0.681046 BFGS: 42 15:46:31 -5.171066 0.668875 BFGS: 43 15:46:31 -5.203990 0.656605 BFGS: 44 15:46:31 -5.236572 0.644210 BFGS: 45 15:46:31 -5.268782 0.631687 BFGS: 46 15:46:31 -5.300588 0.619031 BFGS: 47 15:46:31 -5.331964 0.606238 BFGS: 48 15:46:31 -5.362886 0.593303 BFGS: 49 15:46:31 -5.393330 0.580222 BFGS: 50 15:46:31 -5.423275 0.566989 BFGS: 51 15:46:31 -5.452702 0.553600 BFGS: 52 15:46:31 -5.481594 0.540052 BFGS: 53 15:46:31 -5.509933 0.526342 BFGS: 54 15:46:31 -5.537705 0.512461 BFGS: 55 15:46:31 -5.564897 0.498373 BFGS: 56 15:46:31 -5.591500 0.484070 BFGS: 57 15:46:31 -5.617504 0.469628 BFGS: 58 15:46:31 -5.642934 0.456684 BFGS: 59 15:46:31 -5.667729 0.445914 BFGS: 60 15:46:31 -5.691826 0.437339 BFGS: 61 15:46:31 -5.715196 0.429899 BFGS: 62 15:46:32 -5.737872 0.422654 BFGS: 63 15:46:32 -5.759951 0.415592 BFGS: 64 15:46:32 -5.781506 0.408706 BFGS: 65 15:46:32 -5.802595 0.401989 BFGS: 66 15:46:32 -5.823264 0.395441 BFGS: 67 15:46:32 -5.843553 0.389058 BFGS: 68 15:46:32 -5.863496 0.382842 BFGS: 69 15:46:32 -5.883122 0.376794 BFGS: 70 15:46:32 -5.902457 0.375430 BFGS: 71 15:46:32 -5.921527 0.381307 BFGS: 72 15:46:32 -5.940354 0.387065 BFGS: 73 15:46:32 -5.958960 0.392706 BFGS: 74 15:46:32 -5.977364 0.398250 BFGS: 75 15:46:32 -5.995586 0.403710 BFGS: 76 15:46:32 -6.013648 0.409088 BFGS: 77 15:46:32 -6.031570 0.414387 BFGS: 78 15:46:32 -6.049371 0.419612 BFGS: 79 15:46:32 -6.067069 0.424765 BFGS: 80 15:46:32 -6.084680 0.429850 BFGS: 81 15:46:32 -6.102220 0.434870 BFGS: 82 15:46:32 -6.119704 0.439830 BFGS: 83 15:46:32 -6.137146 0.444732 BFGS: 84 15:46:32 -6.154560 0.449580 BFGS: 85 15:46:32 -6.171960 0.454379 BFGS: 86 15:46:32 -6.189359 0.459130 BFGS: 87 15:46:32 -6.206769 0.463838 BFGS: 88 15:46:32 -6.224202 0.468505 BFGS: 89 15:46:32 -6.241669 0.473137 BFGS: 90 15:46:32 -6.259181 0.477734 BFGS: 91 15:46:32 -6.276749 0.482303 BFGS: 92 15:46:32 -6.294380 0.486845 BFGS: 93 15:46:32 -6.312077 0.491372 BFGS: 94 15:46:32 -6.330393 0.495679 BFGS: 95 15:46:32 -6.349585 0.499726 BFGS: 96 15:46:32 -6.369689 0.503558 BFGS: 97 15:46:32 -6.390695 0.507233 BFGS: 98 15:46:32 -6.412601 0.510791 BFGS: 99 15:46:33 -6.435428 0.514262 BFGS: 100 15:46:33 -6.459212 0.517662 BFGS: 101 15:46:33 -6.484003 0.521013 BFGS: 102 15:46:33 -6.509810 0.524341 BFGS: 103 15:46:33 -6.536622 0.527669 BFGS: 104 15:46:33 -6.564443 0.531002 BFGS: 105 15:46:33 -6.593235 0.534313 BFGS: 106 15:46:33 -6.622823 0.537637 BFGS: 107 15:46:33 -6.653035 0.541006 BFGS: 108 15:46:33 -6.683703 0.544441 BFGS: 109 15:46:33 -6.714672 0.547959 BFGS: 110 15:46:33 -6.745789 0.551526 BFGS: 111 15:46:33 -6.776876 0.555259 BFGS: 112 15:46:33 -6.807962 0.558972 BFGS: 113 15:46:33 -6.839060 0.562606 BFGS: 114 15:46:33 -6.870156 0.566127 BFGS: 115 15:46:33 -6.901225 0.569512 BFGS: 116 15:46:33 -6.932240 0.572748 BFGS: 117 15:46:33 -6.963176 0.575820 BFGS: 118 15:46:33 -6.994011 0.578718 BFGS: 119 15:46:33 -7.024728 0.581432 BFGS: 120 15:46:33 -7.055316 0.583954 BFGS: 121 15:46:33 -7.085765 0.586275 BFGS: 122 15:46:33 -7.116075 0.588388 BFGS: 123 15:46:33 -7.146247 0.590287 BFGS: 124 15:46:33 -7.176287 0.591966 BFGS: 125 15:46:34 -7.206205 0.593420 BFGS: 126 15:46:34 -7.236015 0.594672 BFGS: 127 15:46:34 -7.265731 0.595778 BFGS: 128 15:46:34 -7.295366 0.596741 BFGS: 129 15:46:34 -7.324939 0.597565 BFGS: 130 15:46:34 -7.354466 0.598253 BFGS: 131 15:46:34 -7.383965 0.598780 BFGS: 132 15:46:34 -7.413461 0.599110 BFGS: 133 15:46:34 -7.442986 0.599221 BFGS: 134 15:46:34 -7.472560 0.599102 BFGS: 135 15:46:34 -7.502197 0.598749 BFGS: 136 15:46:34 -7.531907 0.598161 BFGS: 137 15:46:34 -7.561700 0.597340 BFGS: 138 15:46:34 -7.591582 0.596297 BFGS: 139 15:46:34 -7.621558 0.595120 BFGS: 140 15:46:34 -7.651637 0.593863 BFGS: 141 15:46:34 -7.681818 0.592546 BFGS: 142 15:46:34 -7.712116 0.591157 BFGS: 143 15:46:34 -7.742549 0.589688 BFGS: 144 15:46:34 -7.773126 0.588144 BFGS: 145 15:46:35 -7.803851 0.586574 BFGS: 146 15:46:35 -7.834728 0.584994 BFGS: 147 15:46:35 -7.865757 0.583412 BFGS: 148 15:46:35 -7.896940 0.581838 BFGS: 149 15:46:35 -7.928272 0.580223 BFGS: 150 15:46:35 -7.959732 0.578544 BFGS: 151 15:46:35 -7.991305 0.576822 BFGS: 152 15:46:35 -8.022986 0.577072 BFGS: 153 15:46:35 -8.054770 0.588324 BFGS: 154 15:46:35 -8.086657 0.599082 BFGS: 155 15:46:35 -8.118640 0.609284 BFGS: 156 15:46:35 -8.150713 0.618877 BFGS: 157 15:46:35 -8.182870 0.627822 BFGS: 158 15:46:35 -8.215099 0.636084 BFGS: 159 15:46:35 -8.247391 0.643640 BFGS: 160 15:46:35 -8.279731 0.650475 BFGS: 161 15:46:35 -8.312107 0.656579 BFGS: 162 15:46:35 -8.344503 0.661952 BFGS: 163 15:46:35 -8.376905 0.666605 BFGS: 164 15:46:35 -8.409310 0.670576 BFGS: 165 15:46:35 -8.441707 0.673888 BFGS: 166 15:46:35 -8.474086 0.676564 BFGS: 167 15:46:35 -8.506433 0.678627 BFGS: 168 15:46:35 -8.538736 0.680100 BFGS: 169 15:46:35 -8.570977 0.681007 BFGS: 170 15:46:35 -8.603121 0.681337 BFGS: 171 15:46:36 -8.635139 0.681092 BFGS: 172 15:46:36 -8.667008 0.680292 BFGS: 173 15:46:36 -8.698708 0.678964 BFGS: 174 15:46:36 -8.730220 0.677149 BFGS: 175 15:46:36 -8.761529 0.674919 BFGS: 176 15:46:36 -8.792625 0.672307 BFGS: 177 15:46:36 -8.823499 0.669342 BFGS: 178 15:46:36 -8.854142 0.666053 BFGS: 179 15:46:36 -8.884545 0.662472 BFGS: 180 15:46:36 -8.914700 0.658554 BFGS: 181 15:46:36 -8.944603 0.654163 BFGS: 182 15:46:36 -8.974256 0.649331 BFGS: 183 15:46:36 -9.003652 0.644084 BFGS: 184 15:46:36 -9.032785 0.638439 BFGS: 185 15:46:36 -9.061645 0.632411 BFGS: 186 15:46:36 -9.090223 0.626016 BFGS: 187 15:46:36 -9.118509 0.619270 BFGS: 188 15:46:36 -9.146492 0.612175 BFGS: 189 15:46:36 -9.174157 0.604722 BFGS: 190 15:46:36 -9.201487 0.596914 BFGS: 191 15:46:36 -9.228478 0.588769 BFGS: 192 15:46:36 -9.255128 0.580325 BFGS: 193 15:46:36 -9.281435 0.571611 BFGS: 194 15:46:36 -9.307394 0.562652 BFGS: 195 15:46:36 -9.333001 0.553470 BFGS: 196 15:46:36 -9.358248 0.544085 BFGS: 197 15:46:36 -9.383132 0.534518 BFGS: 198 15:46:36 -9.407647 0.524788 BFGS: 199 15:46:36 -9.431788 0.514914 BFGS: 200 15:46:36 -9.455551 0.504916 BFGS: 201 15:46:36 -9.478936 0.494813 BFGS: 202 15:46:36 -9.501946 0.484640 BFGS: 203 15:46:36 -9.524585 0.474424 BFGS: 204 15:46:36 -9.546855 0.464189 BFGS: 205 15:46:36 -9.568759 0.453958 BFGS: 206 15:46:36 -9.590298 0.443751 BFGS: 207 15:46:36 -9.611475 0.433588 BFGS: 208 15:46:36 -9.632292 0.423489 BFGS: 209 15:46:36 -9.652754 0.413472 BFGS: 210 15:46:36 -9.672862 0.403557 BFGS: 211 15:46:36 -9.692623 0.393763 BFGS: 212 15:46:36 -9.712040 0.384109 BFGS: 213 15:46:36 -9.731119 0.375441 BFGS: 214 15:46:36 -9.749864 0.376254 BFGS: 215 15:46:36 -9.768281 0.376767 BFGS: 216 15:46:36 -9.786377 0.376983 BFGS: 217 15:46:36 -9.804157 0.376909 BFGS: 218 15:46:36 -9.821628 0.376551 BFGS: 219 15:46:36 -9.838797 0.375916 BFGS: 220 15:46:36 -9.855667 0.375014 BFGS: 221 15:46:36 -9.872235 0.373865 BFGS: 222 15:46:36 -9.888500 0.372485 BFGS: 223 15:46:36 -9.904467 0.370881 BFGS: 224 15:46:36 -9.920138 0.369057 BFGS: 225 15:46:36 -9.935521 0.367016 BFGS: 226 15:46:37 -9.950621 0.364760 BFGS: 227 15:46:37 -9.965445 0.362292 BFGS: 228 15:46:37 -9.980010 0.359607 BFGS: 229 15:46:37 -9.994327 0.356697 BFGS: 230 15:46:37 -10.008408 0.353569 BFGS: 231 15:46:37 -10.022261 0.350235 BFGS: 232 15:46:37 -10.035897 0.346712 BFGS: 233 15:46:37 -10.049322 0.343014 BFGS: 234 15:46:37 -10.062545 0.339160 BFGS: 235 15:46:37 -10.075561 0.335163 BFGS: 236 15:46:37 -10.088343 0.331024 BFGS: 237 15:46:37 -10.100874 0.326723 BFGS: 238 15:46:37 -10.113150 0.322227 BFGS: 239 15:46:37 -10.125173 0.317510 BFGS: 240 15:46:37 -10.136953 0.312555 BFGS: 241 15:46:37 -10.148502 0.307357 BFGS: 242 15:46:37 -10.159834 0.301917 BFGS: 243 15:46:37 -10.170962 0.296245 BFGS: 244 15:46:37 -10.181899 0.290358 BFGS: 245 15:46:37 -10.192659 0.284275 BFGS: 246 15:46:37 -10.203253 0.278020 BFGS: 247 15:46:37 -10.213693 0.271618 BFGS: 248 15:46:37 -10.223987 0.265098 BFGS: 249 15:46:37 -10.234145 0.258492 BFGS: 250 15:46:37 -10.244175 0.251826 BFGS: 251 15:46:37 -10.254087 0.253262 BFGS: 252 15:46:37 -10.263888 0.255932 BFGS: 253 15:46:37 -10.273587 0.258563 BFGS: 254 15:46:37 -10.283190 0.261154 BFGS: 255 15:46:37 -10.292705 0.263700 BFGS: 256 15:46:37 -10.302139 0.266201 BFGS: 257 15:46:37 -10.311497 0.268655 BFGS: 258 15:46:37 -10.320787 0.271061 BFGS: 259 15:46:37 -10.330016 0.273418 BFGS: 260 15:46:37 -10.339189 0.275725 BFGS: 261 15:46:37 -10.348314 0.277981 BFGS: 262 15:46:37 -10.357398 0.280185 BFGS: 263 15:46:37 -10.366443 0.284396 BFGS: 264 15:46:37 -10.375455 0.292384 BFGS: 265 15:46:37 -10.384435 0.300115 BFGS: 266 15:46:37 -10.393386 0.307600 BFGS: 267 15:46:37 -10.402311 0.314848 BFGS: 268 15:46:37 -10.411213 0.321867 BFGS: 269 15:46:37 -10.420092 0.328666 BFGS: 270 15:46:37 -10.428951 0.335253 BFGS: 271 15:46:37 -10.437792 0.341634 BFGS: 272 15:46:37 -10.446616 0.347819 BFGS: 273 15:46:37 -10.455426 0.353812 BFGS: 274 15:46:37 -10.464222 0.359621 BFGS: 275 15:46:37 -10.473006 0.365253 BFGS: 276 15:46:37 -10.481779 0.370713 BFGS: 277 15:46:37 -10.490543 0.376008 BFGS: 278 15:46:37 -10.499298 0.381142 BFGS: 279 15:46:37 -10.508046 0.386121 BFGS: 280 15:46:37 -10.516787 0.390951 BFGS: 281 15:46:37 -10.525522 0.395636 BFGS: 282 15:46:37 -10.534253 0.400181 BFGS: 283 15:46:37 -10.542979 0.404590 BFGS: 284 15:46:37 -10.551702 0.408868 BFGS: 285 15:46:37 -10.560421 0.413018 BFGS: 286 15:46:37 -10.569138 0.417045 BFGS: 287 15:46:38 -10.577854 0.420952 BFGS: 288 15:46:38 -10.586567 0.424744 BFGS: 289 15:46:38 -10.595280 0.428422 BFGS: 290 15:46:38 -10.603991 0.431991 BFGS: 291 15:46:38 -10.612703 0.435454 BFGS: 292 15:46:38 -10.621413 0.438813 BFGS: 293 15:46:38 -10.630124 0.442072 BFGS: 294 15:46:38 -10.638835 0.445233 BFGS: 295 15:46:38 -10.647546 0.448300 BFGS: 296 15:46:38 -10.656258 0.451274 BFGS: 297 15:46:38 -10.664970 0.454158 BFGS: 298 15:46:38 -10.673682 0.456950 BFGS: 299 15:46:38 -10.682394 0.459650 BFGS: 300 15:46:38 -10.691106 0.462260 BFGS: 301 15:46:38 -10.699818 0.464780 BFGS: 302 15:46:38 -10.708529 0.467214 BFGS: 303 15:46:38 -10.717241 0.469560 BFGS: 304 15:46:38 -10.725953 0.471825 BFGS: 305 15:46:38 -10.734665 0.474012 BFGS: 306 15:46:38 -10.743378 0.476120 BFGS: 307 15:46:38 -10.752091 0.478150 BFGS: 308 15:46:38 -10.760805 0.480103 BFGS: 309 15:46:38 -10.769520 0.481972 BFGS: 310 15:46:38 -10.778237 0.483769 BFGS: 311 15:46:38 -10.786955 0.485498 BFGS: 312 15:46:38 -10.795676 0.487160 BFGS: 313 15:46:38 -10.804398 0.488756 BFGS: 314 15:46:38 -10.813122 0.490289 BFGS: 315 15:46:39 -10.821848 0.491760 BFGS: 316 15:46:39 -10.830577 0.493165 BFGS: 317 15:46:39 -10.839306 0.494505 BFGS: 318 15:46:39 -10.848038 0.495785 BFGS: 319 15:46:39 -10.856772 0.497009 BFGS: 320 15:46:39 -10.865507 0.498178 BFGS: 321 15:46:39 -10.874244 0.499294 BFGS: 322 15:46:39 -10.882982 0.500358 BFGS: 323 15:46:39 -10.891722 0.501375 BFGS: 324 15:46:39 -10.900464 0.502344 BFGS: 325 15:46:39 -10.909208 0.503260 BFGS: 326 15:46:39 -10.917954 0.504130 BFGS: 327 15:46:39 -10.926701 0.504954 BFGS: 328 15:46:39 -10.935449 0.505734 BFGS: 329 15:46:39 -10.944200 0.506471 BFGS: 330 15:46:39 -10.952952 0.507166 BFGS: 331 15:46:39 -10.961705 0.507821 BFGS: 332 15:46:39 -10.970461 0.508439 BFGS: 333 15:46:39 -10.979217 0.509018 BFGS: 334 15:46:39 -10.987976 0.509560 BFGS: 335 15:46:39 -10.996736 0.510065 BFGS: 336 15:46:39 -11.005498 0.510534 BFGS: 337 15:46:39 -11.014261 0.510969 BFGS: 338 15:46:39 -11.023026 0.511371 BFGS: 339 15:46:39 -11.031792 0.511740 BFGS: 340 15:46:39 -11.040560 0.512081 BFGS: 341 15:46:39 -11.049329 0.512400 BFGS: 342 15:46:39 -11.058099 0.512692 BFGS: 343 15:46:39 -11.066871 0.512958 BFGS: 344 15:46:39 -11.075644 0.513196 BFGS: 345 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15:46:49 -12.153894 0.012168 BFGS: 703 15:46:50 -12.153932 0.011903 BFGS: 704 15:46:50 -12.153969 0.011633 BFGS: 705 15:46:50 -12.154005 0.011360 BFGS: 706 15:46:50 -12.154039 0.011082 BFGS: 707 15:46:50 -12.154073 0.010802 BFGS: 708 15:46:50 -12.154105 0.010517 BFGS: 709 15:46:50 -12.154137 0.010230 BFGS: 710 15:46:50 -12.154167 0.009939 BFGS: 711 15:46:50 -12.154197 0.009645 BFGS: 712 15:46:50 -12.154225 0.009348 BFGS: 713 15:46:50 -12.154253 0.009049 BFGS: 714 15:46:50 -12.154279 0.008748 BFGS: 715 15:46:50 -12.154304 0.008444 BFGS: 716 15:46:50 -12.154329 0.008139 BFGS: 717 15:46:50 -12.154352 0.007831 BFGS: 718 15:46:50 -12.154374 0.007523 BFGS: 719 15:46:50 -12.154396 0.007213 BFGS: 720 15:46:50 -12.154416 0.006902 BFGS: 721 15:46:50 -12.154436 0.006590 BFGS: 722 15:46:50 -12.154454 0.006278 BFGS: 723 15:46:50 -12.154472 0.005966 BFGS: 724 15:46:50 -12.154488 0.005654 BFGS: 725 15:46:50 -12.154504 0.005343 BFGS: 726 15:46:50 -12.154519 0.005033 BFGS: 727 15:46:50 -12.154533 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15:46:51 -12.154667 0.000870 BFGS: 754 15:46:51 -12.154667 0.000797 BFGS: 755 15:46:51 -12.154668 0.000709 BFGS: 756 15:46:51 -12.154668 0.000600 BFGS: 757 15:46:51 -12.154668 0.000471 BFGS: 758 15:46:51 -12.154668 0.000323 BFGS: 759 15:46:51 -12.154668 0.000151 BFGS: 760 15:46:51 -12.154668 0.000047 BFGS: 761 15:46:51 -12.154668 0.000026 BFGS: 762 15:46:51 -12.154668 0.000017 BFGS: 763 15:46:51 -12.154668 0.000008 BFGS: 764 15:46:51 -12.154668 0.000006 BFGS: 765 15:46:51 -12.154668 0.000005 BFGS: 766 15:46:51 -12.154668 0.000002 BFGS: 767 15:46:51 -12.154668 0.000001 BFGS: 768 15:46:51 -12.154668 0.000001 BFGS: 769 15:46:51 -12.154668 0.000000 BFGS: 770 15:46:51 -12.154668 0.000000 BFGS: 771 15:46:51 -12.154668 0.000000 BFGS: 772 15:46:51 -12.154668 0.000000 BFGS: 773 15:46:51 -12.154668 0.000000 BFGS: 774 15:46:51 -12.154668 0.000000 BFGS: 775 15:46:51 -12.154668 0.000000 BFGS: 776 15:46:51 -12.154668 0.000000 BFGS: 777 15:46:51 -12.154668 0.000000 BFGS: 778 15:46:51 -12.154668 0.000000 BFGS: 779 15:46:51 -12.154668 0.000000 BFGS: 780 15:46:51 -12.154668 0.000000 BFGS: 781 15:46:51 -12.154668 0.000000 Minimization converged after 781 steps. Maximum force component: 1.1044057400266283e-10 eV/Angstrom Maximum stress component: 3.542961009861132e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[2.50000000e-01 0.00000000e+00 5.40668608e-01] [7.50000000e-01 1.01921867e-33 4.59331392e-01] [1.00000000e+00 0.00000000e+00 1.32918342e-01] [5.00000000e-01 1.71621696e-34 1.32918342e-01] [8.90452387e-12 0.00000000e+00 8.67081658e-01] [5.00000000e-01 0.00000000e+00 8.67081658e-01] [1.60718105e-11 5.00000000e-01 6.71274105e-01] [5.00000000e-01 5.00000000e-01 6.71274105e-01] [1.00000000e+00 5.00000000e-01 3.28725895e-01] [5.00000000e-01 5.00000000e-01 3.28725895e-01] [2.50000000e-01 5.00000000e-01 1.39601664e-11] [7.50000000e-01 5.00000000e-01 1.00000000e+00]] cellpar = Cell([[5.275050752128424, -7.918996874056837e-39, 0.0], [6.010288650908267e-37, 2.6387326674537523, 0.0], [0.0, 0.0, 17.99532755959473]]) forces = [[ 0.00000000e+00 0.00000000e+00 9.72072076e-12] [-2.79035656e-37 1.38925533e-59 -9.72072076e-12] [ 4.16322844e-11 -6.24819050e-50 3.85185989e-34] [-4.16322844e-11 6.24991011e-50 3.85185989e-34] [-4.16322844e-11 6.25266507e-50 -3.85185989e-34] [ 4.16322844e-11 -6.25536287e-50 -3.85185989e-34] [-7.24150895e-11 6.24615843e-49 -4.86036038e-12] [ 7.24150895e-11 -1.65644197e-48 -4.86036038e-12] [ 7.24150895e-11 -1.08710777e-49 4.86036038e-12] [-7.24150895e-11 1.14053690e-48 4.86036038e-12] [-2.08064066e-30 3.12349352e-69 -1.10440574e-10] [ 2.08064066e-30 -3.12349352e-69 1.10440574e-10]] stress = [-3.54296101e-11 2.16462652e-11 1.82418082e-13 0.00000000e+00 0.00000000e+00 9.30322576e-48] energy per atom = -1.0128889855811665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0