element(s): ['Ca', 'H'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.874', '0.6061287', '1.1489105', '0.76021679', '0.8901829', '0.64468759', '0.5730107', '0.026180425', '0.32233202'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'H', 'H'] representative atom coordinates = [[0.76021679 0.25 0.8901829 ] [0.64468759 0.25 0.5730107 ] [0.02618043 0.25 0.32233202]] spacegroup = 62 cell = [[5.874, 0, 0], [0, 3.5604, 0], [0, 0, 6.7487]] ========================================= Step Time Energy fmax BFGS: 0 15:10:31 -22.417201 0.196853 BFGS: 1 15:10:32 -22.420075 0.192370 BFGS: 2 15:10:32 -22.449180 0.106626 BFGS: 3 15:10:32 -22.471766 0.087435 BFGS: 4 15:10:32 -22.474007 0.084056 BFGS: 5 15:10:32 -22.475268 0.082984 BFGS: 6 15:10:32 -22.493224 0.103313 BFGS: 7 15:10:32 -22.508743 0.106247 BFGS: 8 15:10:32 -22.520318 0.113207 BFGS: 9 15:10:32 -22.522847 0.103646 BFGS: 10 15:10:32 -22.525743 0.108770 BFGS: 11 15:10:32 -22.530727 0.116047 BFGS: 12 15:10:32 -22.540376 0.124111 BFGS: 13 15:10:32 -22.552480 0.135622 BFGS: 14 15:10:32 -22.562706 0.162974 BFGS: 15 15:10:32 -22.568024 0.152336 BFGS: 16 15:10:32 -22.572564 0.146551 BFGS: 17 15:10:32 -22.578142 0.140628 BFGS: 18 15:10:32 -22.589673 0.127069 BFGS: 19 15:10:32 -22.599690 0.106204 BFGS: 20 15:10:32 -22.608108 0.070411 BFGS: 21 15:10:32 -22.612831 0.033795 BFGS: 22 15:10:32 -22.614065 0.030252 BFGS: 23 15:10:32 -22.614565 0.028356 BFGS: 24 15:10:32 -22.614608 0.028724 BFGS: 25 15:10:32 -22.614675 0.029849 BFGS: 26 15:10:32 -22.614725 0.030269 BFGS: 27 15:10:32 -22.614925 0.030888 BFGS: 28 15:10:32 -22.615251 0.030349 BFGS: 29 15:10:32 -22.615758 0.027279 BFGS: 30 15:10:32 -22.616127 0.022589 BFGS: 31 15:10:32 -22.616249 0.019733 BFGS: 32 15:10:32 -22.616294 0.018891 BFGS: 33 15:10:32 -22.616359 0.018246 BFGS: 34 15:10:32 -22.616505 0.017341 BFGS: 35 15:10:32 -22.616858 0.015841 BFGS: 36 15:10:33 -22.617691 0.020779 BFGS: 37 15:10:33 -22.618569 0.025681 BFGS: 38 15:10:33 -22.619280 0.041216 BFGS: 39 15:10:33 -22.620123 0.042411 BFGS: 40 15:10:33 -22.620298 0.043040 BFGS: 41 15:10:33 -22.620332 0.046445 BFGS: 42 15:10:33 -22.620534 0.051323 BFGS: 43 15:10:33 -22.620420 0.064920 BFGS: 44 15:10:33 -22.622247 0.076937 BFGS: 45 15:10:33 -22.623789 0.090022 BFGS: 46 15:10:33 -22.625214 0.103740 BFGS: 47 15:10:33 -22.626623 0.117785 BFGS: 48 15:10:33 -22.628044 0.131851 BFGS: 49 15:10:33 -22.629470 0.145575 BFGS: 50 15:10:33 -22.630878 0.158527 BFGS: 51 15:10:33 -22.632240 0.170244 BFGS: 52 15:10:33 -22.633530 0.180247 BFGS: 53 15:10:33 -22.634734 0.188034 BFGS: 54 15:10:33 -22.635869 0.193066 BFGS: 55 15:10:33 -22.637018 0.195983 BFGS: 56 15:10:34 -22.638382 0.203455 BFGS: 57 15:10:34 -22.640347 0.205982 BFGS: 58 15:10:34 -22.643572 0.201503 BFGS: 59 15:10:34 -22.649348 0.185394 BFGS: 60 15:10:34 -22.661632 0.139383 BFGS: 61 15:10:34 -22.678707 0.062880 BFGS: 62 15:10:34 -22.684949 0.050088 BFGS: 63 15:10:34 -22.687111 0.065810 BFGS: 64 15:10:34 -22.687456 0.073868 BFGS: 65 15:10:34 -22.687861 0.081263 BFGS: 66 15:10:34 -22.688462 0.087858 BFGS: 67 15:10:34 -22.689192 0.089186 BFGS: 68 15:10:34 -22.690022 0.082142 BFGS: 69 15:10:34 -22.690824 0.067695 BFGS: 70 15:10:34 -22.691745 0.067074 BFGS: 71 15:10:34 -22.693525 0.066809 BFGS: 72 15:10:34 -22.697361 0.057270 BFGS: 73 15:10:34 -22.695799 0.031889 BFGS: 74 15:10:34 -22.699955 0.031468 BFGS: 75 15:10:34 -22.699994 0.034205 BFGS: 76 15:10:34 -22.701342 0.033080 BFGS: 77 15:10:34 -22.701216 0.032950 BFGS: 78 15:10:34 -22.701454 0.034800 BFGS: 79 15:10:34 -22.699305 0.045313 BFGS: 80 15:10:34 -22.700932 0.037769 BFGS: 81 15:10:34 -22.701256 0.030836 BFGS: 82 15:10:34 -22.701254 0.036130 BFGS: 83 15:10:34 -22.701375 0.036061 BFGS: 84 15:10:35 -22.700561 0.034242 BFGS: 85 15:10:35 -22.701563 0.036750 BFGS: 86 15:10:35 -22.701450 0.033323 BFGS: 87 15:10:35 -22.701619 0.033092 BFGS: 88 15:10:35 -22.697313 0.037745 BFGS: 89 15:10:35 -22.700811 0.033237 BFGS: 90 15:10:35 -22.701309 0.033265 BFGS: 91 15:10:35 -22.701394 0.034437 BFGS: 92 15:10:35 -22.701585 0.035109 BFGS: 93 15:10:35 -22.700725 0.034934 BFGS: 94 15:10:35 -22.701832 0.035869 BFGS: 95 15:10:35 -22.701691 0.032346 BFGS: 96 15:10:35 -22.701884 0.031759 BFGS: 97 15:10:35 -22.700293 0.027719 BFGS: 98 15:10:35 -22.701524 0.029284 BFGS: 99 15:10:35 -22.701987 0.030409 BFGS: 100 15:10:36 -22.701984 0.030398 BFGS: 101 15:10:36 -22.702172 0.030722 BFGS: 102 15:10:36 -22.701221 0.031235 BFGS: 103 15:10:36 -22.702509 0.026516 BFGS: 104 15:10:36 -22.698336 0.035702 BFGS: 105 15:10:36 -22.702162 0.026378 BFGS: 106 15:10:36 -22.702064 0.028859 BFGS: 107 15:10:36 -22.703146 0.026030 BFGS: 108 15:10:36 -22.703090 0.024910 BFGS: 109 15:10:36 -22.703410 0.023989 BFGS: 110 15:10:36 -22.703458 0.026461 BFGS: 111 15:10:36 -22.703658 0.026056 BFGS: 112 15:10:36 -22.702610 0.027668 BFGS: 113 15:10:36 -22.703856 0.023174 BFGS: 114 15:10:36 -22.699065 0.037691 BFGS: 115 15:10:36 -22.703312 0.027833 BFGS: 116 15:10:36 -22.702942 0.026586 BFGS: 117 15:10:36 -22.704089 0.027320 BFGS: 118 15:10:36 -22.703747 0.023543 BFGS: 119 15:10:36 -22.704000 0.022545 BFGS: 120 15:10:36 -22.699184 0.035526 BFGS: 121 15:10:36 -22.703257 0.028130 BFGS: 122 15:10:36 -22.702941 0.026768 BFGS: 123 15:10:37 -22.704083 0.027516 BFGS: 124 15:10:37 -22.703759 0.023515 BFGS: 125 15:10:37 -22.704019 0.022460 BFGS: 126 15:10:37 -22.699338 0.034169 BFGS: 127 15:10:37 -22.703262 0.028053 BFGS: 128 15:10:37 -22.702941 0.026821 BFGS: 129 15:10:37 -22.704086 0.027535 BFGS: 130 15:10:37 -22.703766 0.023490 BFGS: 131 15:10:37 -22.704027 0.022418 BFGS: 132 15:10:37 -22.699413 0.033619 BFGS: 133 15:10:37 -22.703270 0.027978 BFGS: 134 15:10:37 -22.702949 0.026808 BFGS: 135 15:10:37 -22.704088 0.027524 BFGS: 136 15:10:37 -22.703776 0.023442 BFGS: 137 15:10:37 -22.704037 0.022364 BFGS: 138 15:10:37 -22.699440 0.033442 BFGS: 139 15:10:37 -22.703274 0.027921 BFGS: 140 15:10:37 -22.702959 0.026769 BFGS: 141 15:10:37 -22.704090 0.027505 BFGS: 142 15:10:37 -22.703788 0.023384 BFGS: 143 15:10:37 -22.704049 0.022302 BFGS: 144 15:10:37 -22.699446 0.033422 BFGS: 145 15:10:37 -22.703276 0.027874 BFGS: 146 15:10:37 -22.702971 0.026722 BFGS: 147 15:10:37 -22.704090 0.027483 BFGS: 148 15:10:38 -22.703801 0.023322 BFGS: 149 15:10:38 -22.704062 0.022237 BFGS: 150 15:10:38 -22.699442 0.033464 BFGS: 151 15:10:38 -22.703276 0.027832 BFGS: 152 15:10:38 -22.702983 0.026673 BFGS: 153 15:10:38 -22.704091 0.027460 BFGS: 154 15:10:38 -22.703814 0.023261 BFGS: 155 15:10:38 -22.704074 0.022173 BFGS: 156 15:10:38 -22.699435 0.033530 BFGS: 157 15:10:38 -22.703277 0.027791 BFGS: 158 15:10:38 -22.702994 0.026625 BFGS: 159 15:10:38 -22.704091 0.027437 BFGS: 160 15:10:38 -22.703826 0.023201 BFGS: 161 15:10:38 -22.704086 0.022110 BFGS: 162 15:10:38 -22.699427 0.033603 BFGS: 163 15:10:38 -22.703277 0.027750 BFGS: 164 15:10:38 -22.703005 0.026578 BFGS: 165 15:10:38 -22.704092 0.027413 BFGS: 166 15:10:38 -22.703837 0.023144 BFGS: 167 15:10:38 -22.704097 0.022050 BFGS: 168 15:10:38 -22.699419 0.033677 BFGS: 169 15:10:38 -22.703277 0.027711 BFGS: 170 15:10:38 -22.703015 0.026532 BFGS: 171 15:10:38 -22.704092 0.027390 BFGS: 172 15:10:39 -22.703848 0.023089 BFGS: 173 15:10:39 -22.704108 0.021993 BFGS: 174 15:10:39 -22.699411 0.033749 BFGS: 175 15:10:39 -22.703277 0.027672 BFGS: 176 15:10:39 -22.703025 0.026488 BFGS: 177 15:10:39 -22.704093 0.027366 BFGS: 178 15:10:39 -22.703858 0.023036 BFGS: 179 15:10:39 -22.704118 0.021938 BFGS: 180 15:10:39 -22.699404 0.033819 BFGS: 181 15:10:39 -22.703278 0.027633 BFGS: 182 15:10:39 -22.703035 0.026446 BFGS: 183 15:10:39 -22.704094 0.027343 BFGS: 184 15:10:39 -22.703868 0.022986 BFGS: 185 15:10:39 -22.704128 0.021886 BFGS: 186 15:10:39 -22.699397 0.033887 BFGS: 187 15:10:39 -22.703279 0.027594 BFGS: 188 15:10:39 -22.703044 0.026406 BFGS: 189 15:10:39 -22.704095 0.027319 BFGS: 190 15:10:39 -22.703878 0.022937 BFGS: 191 15:10:39 -22.704137 0.021835 BFGS: 192 15:10:39 -22.699391 0.033951 BFGS: 193 15:10:39 -22.703279 0.027555 BFGS: 194 15:10:39 -22.703053 0.026367 BFGS: 195 15:10:39 -22.704097 0.027296 BFGS: 196 15:10:40 -22.703887 0.022891 BFGS: 197 15:10:40 -22.704146 0.021787 BFGS: 198 15:10:40 -22.699385 0.034013 BFGS: 199 15:10:40 -22.703280 0.027517 BFGS: 200 15:10:40 -22.703061 0.026329 BFGS: 201 15:10:40 -22.704098 0.027273 BFGS: 202 15:10:40 -22.703895 0.022846 BFGS: 203 15:10:40 -22.704154 0.021741 BFGS: 204 15:10:40 -22.699379 0.034073 BFGS: 205 15:10:40 -22.703282 0.027479 BFGS: 206 15:10:40 -22.703069 0.026292 BFGS: 207 15:10:40 -22.704100 0.027250 BFGS: 208 15:10:40 -22.703903 0.022803 BFGS: 209 15:10:40 -22.704162 0.021696 BFGS: 210 15:10:40 -22.699374 0.034130 BFGS: 211 15:10:40 -22.703283 0.027442 BFGS: 212 15:10:40 -22.703076 0.026257 BFGS: 213 15:10:40 -22.704101 0.027227 BFGS: 214 15:10:40 -22.703911 0.022762 BFGS: 215 15:10:40 -22.704170 0.021653 BFGS: 216 15:10:40 -22.699370 0.034184 BFGS: 217 15:10:40 -22.703284 0.027405 BFGS: 218 15:10:40 -22.703083 0.026222 BFGS: 219 15:10:40 -22.704103 0.027205 BFGS: 220 15:10:40 -22.703918 0.022722 BFGS: 221 15:10:41 -22.704177 0.021612 BFGS: 222 15:10:41 -22.699365 0.034237 BFGS: 223 15:10:41 -22.703286 0.027368 BFGS: 224 15:10:41 -22.703090 0.026189 BFGS: 225 15:10:41 -22.704105 0.027182 BFGS: 226 15:10:41 -22.703926 0.022684 BFGS: 227 15:10:41 -22.704184 0.021573 BFGS: 228 15:10:41 -22.699361 0.034288 BFGS: 229 15:10:41 -22.703287 0.027331 BFGS: 230 15:10:41 -22.703097 0.026157 BFGS: 231 15:10:41 -22.704106 0.027160 BFGS: 232 15:10:41 -22.703932 0.022647 BFGS: 233 15:10:41 -22.704191 0.021535 BFGS: 234 15:10:41 -22.699358 0.034337 BFGS: 235 15:10:41 -22.703289 0.027295 BFGS: 236 15:10:41 -22.703103 0.026126 BFGS: 237 15:10:41 -22.704108 0.027138 BFGS: 238 15:10:41 -22.703939 0.022611 BFGS: 239 15:10:41 -22.704193 0.027155 BFGS: 240 15:10:41 -22.704111 0.021869 BFGS: 241 15:10:41 -22.704167 0.021629 BFGS: 242 15:10:41 -22.699408 0.034149 BFGS: 243 15:10:41 -22.703312 0.027259 BFGS: 244 15:10:41 -22.703091 0.026145 BFGS: 245 15:10:42 -22.704124 0.027116 BFGS: 246 15:10:42 -22.703925 0.022650 BFGS: 247 15:10:42 -22.704183 0.021543 BFGS: 248 15:10:42 -22.699384 0.034298 BFGS: 249 15:10:42 -22.703306 0.027214 BFGS: 250 15:10:42 -22.703099 0.026102 BFGS: 251 15:10:42 -22.704124 0.027096 BFGS: 252 15:10:42 -22.703933 0.022607 BFGS: 253 15:10:42 -22.704192 0.021498 BFGS: 254 15:10:42 -22.699375 0.034363 BFGS: 255 15:10:42 -22.703305 0.027180 BFGS: 256 15:10:42 -22.703105 0.026072 BFGS: 257 15:10:42 -22.704125 0.027075 BFGS: 258 15:10:42 -22.703940 0.022573 BFGS: 259 15:10:42 -22.704198 0.021463 BFGS: 260 15:10:42 -22.699370 0.034411 BFGS: 261 15:10:42 -22.703307 0.027146 BFGS: 262 15:10:42 -22.703111 0.026044 BFGS: 263 15:10:42 -22.704127 0.027055 BFGS: 264 15:10:42 -22.703945 0.022542 BFGS: 265 15:10:42 -22.704204 0.021430 BFGS: 266 15:10:42 -22.699366 0.034454 BFGS: 267 15:10:42 -22.703308 0.027113 BFGS: 268 15:10:42 -22.703116 0.026018 BFGS: 269 15:10:42 -22.704128 0.027034 BFGS: 270 15:10:42 -22.703951 0.022512 BFGS: 271 15:10:42 -22.704209 0.021399 BFGS: 272 15:10:42 -22.699364 0.034494 BFGS: 273 15:10:42 -22.703310 0.027080 BFGS: 274 15:10:42 -22.703121 0.025992 BFGS: 275 15:10:42 -22.704130 0.027014 BFGS: 276 15:10:42 -22.703956 0.022482 BFGS: 277 15:10:42 -22.704214 0.021370 BFGS: 278 15:10:42 -22.699361 0.034533 BFGS: 279 15:10:42 -22.703312 0.027047 BFGS: 280 15:10:42 -22.703126 0.025966 BFGS: 281 15:10:42 -22.704132 0.026994 BFGS: 282 15:10:42 -22.703961 0.022454 BFGS: 283 15:10:42 -22.704217 0.027025 BFGS: 284 15:10:42 -22.704132 0.021713 BFGS: 285 15:10:42 -22.704188 0.021472 BFGS: 286 15:10:42 -22.699411 0.034356 BFGS: 287 15:10:43 -22.703334 0.027018 BFGS: 288 15:10:43 -22.703112 0.025989 BFGS: 289 15:10:43 -22.704147 0.026976 BFGS: 290 15:10:43 -22.703946 0.022499 BFGS: 291 15:10:43 -22.704204 0.021393 BFGS: 292 15:10:43 -22.699388 0.034483 BFGS: 293 15:10:43 -22.703328 0.026977 BFGS: 294 15:10:43 -22.703119 0.025952 BFGS: 295 15:10:43 -22.704147 0.026958 BFGS: 296 15:10:43 -22.703953 0.022462 BFGS: 297 15:10:43 -22.704211 0.021354 BFGS: 298 15:10:43 -22.699380 0.034536 BFGS: 299 15:10:43 -22.703328 0.026945 BFGS: 300 15:10:43 -22.703124 0.025927 BFGS: 301 15:10:43 -22.704148 0.026939 BFGS: 302 15:10:43 -22.703958 0.022434 BFGS: 303 15:10:43 -22.704216 0.021325 BFGS: 304 15:10:43 -22.699376 0.034575 BFGS: 305 15:10:43 -22.703329 0.026915 BFGS: 306 15:10:43 -22.703129 0.025904 BFGS: 307 15:10:43 -22.704150 0.026920 BFGS: 308 15:10:43 -22.703963 0.022408 BFGS: 309 15:10:43 -22.704221 0.021298 BFGS: 310 15:10:43 -22.699374 0.034609 BFGS: 311 15:10:43 -22.703331 0.026885 BFGS: 312 15:10:43 -22.703133 0.025881 BFGS: 313 15:10:43 -22.704152 0.026902 BFGS: 314 15:10:43 -22.703967 0.022384 BFGS: 315 15:10:43 -22.704225 0.021273 BFGS: 316 15:10:43 -22.699371 0.034642 BFGS: 317 15:10:43 -22.703332 0.026855 BFGS: 318 15:10:43 -22.703137 0.025859 BFGS: 319 15:10:43 -22.704154 0.026884 BFGS: 320 15:10:43 -22.703971 0.022360 BFGS: 321 15:10:43 -22.704229 0.021248 BFGS: 322 15:10:43 -22.699370 0.034674 BFGS: 323 15:10:43 -22.703334 0.026825 BFGS: 324 15:10:43 -22.703141 0.025838 BFGS: 325 15:10:43 -22.704156 0.026866 BFGS: 326 15:10:44 -22.703975 0.022336 BFGS: 327 15:10:44 -22.704233 0.021225 BFGS: 328 15:10:44 -22.699368 0.034705 BFGS: 329 15:10:44 -22.703336 0.026796 BFGS: 330 15:10:44 -22.703145 0.025817 BFGS: 331 15:10:44 -22.704158 0.026848 BFGS: 332 15:10:44 -22.703979 0.022313 BFGS: 333 15:10:44 -22.704237 0.021201 BFGS: 334 15:10:44 -22.699366 0.034735 BFGS: 335 15:10:44 -22.703338 0.026767 BFGS: 336 15:10:44 -22.703149 0.025796 BFGS: 337 15:10:44 -22.704160 0.026830 BFGS: 338 15:10:44 -22.703983 0.022291 BFGS: 339 15:10:44 -22.704240 0.021179 BFGS: 340 15:10:44 -22.699365 0.034764 BFGS: 341 15:10:44 -22.703340 0.026739 BFGS: 342 15:10:44 -22.703152 0.025776 BFGS: 343 15:10:44 -22.704162 0.026813 BFGS: 344 15:10:44 -22.703986 0.022269 BFGS: 345 15:10:44 -22.704244 0.021157 BFGS: 346 15:10:44 -22.699364 0.034792 BFGS: 347 15:10:44 -22.703342 0.026710 BFGS: 348 15:10:44 -22.703156 0.025756 BFGS: 349 15:10:44 -22.704164 0.026796 BFGS: 350 15:10:44 -22.703990 0.022248 BFGS: 351 15:10:44 -22.704247 0.021135 BFGS: 352 15:10:44 -22.699362 0.034819 BFGS: 353 15:10:44 -22.703344 0.026683 BFGS: 354 15:10:44 -22.703159 0.025736 BFGS: 355 15:10:44 -22.704166 0.026779 BFGS: 356 15:10:44 -22.703993 0.022227 BFGS: 357 15:10:45 -22.704251 0.021114 BFGS: 358 15:10:45 -22.699361 0.034845 BFGS: 359 15:10:45 -22.703346 0.026655 BFGS: 360 15:10:45 -22.703162 0.025717 BFGS: 361 15:10:45 -22.704168 0.026762 BFGS: 362 15:10:45 -22.703996 0.022207 BFGS: 363 15:10:45 -22.704253 0.026815 BFGS: 364 15:10:45 -22.704167 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15:13:42 -22.703850 0.019477 BFGS: 9803 15:13:42 -22.704783 0.014034 BFGS: 9804 15:13:42 -22.701676 0.033214 BFGS: 9805 15:13:42 -22.704909 0.019531 BFGS: 9806 15:13:42 -22.703850 0.019476 BFGS: 9807 15:13:42 -22.704783 0.014033 BFGS: 9808 15:13:42 -22.701677 0.033210 BFGS: 9809 15:13:42 -22.704910 0.019530 BFGS: 9810 15:13:42 -22.703850 0.019474 BFGS: 9811 15:13:42 -22.704783 0.014032 BFGS: 9812 15:13:42 -22.701679 0.033206 BFGS: 9813 15:13:42 -22.704911 0.019529 BFGS: 9814 15:13:42 -22.703850 0.019473 BFGS: 9815 15:13:42 -22.704783 0.014030 BFGS: 9816 15:13:42 -22.701680 0.033202 BFGS: 9817 15:13:42 -22.704911 0.019527 BFGS: 9818 15:13:42 -22.703851 0.019471 BFGS: 9819 15:13:42 -22.704783 0.014029 BFGS: 9820 15:13:42 -22.701681 0.033198 BFGS: 9821 15:13:42 -22.704912 0.019526 BFGS: 9822 15:13:42 -22.703851 0.019470 BFGS: 9823 15:13:42 -22.704783 0.014028 BFGS: 9824 15:13:42 -22.701683 0.033194 BFGS: 9825 15:13:42 -22.704913 0.019525 BFGS: 9826 15:13:42 -22.703851 0.019469 BFGS: 9827 15:13:42 -22.704783 0.014027 BFGS: 9828 15:13:42 -22.701684 0.033190 BFGS: 9829 15:13:42 -22.704913 0.019523 BFGS: 9830 15:13:42 -22.703851 0.019467 BFGS: 9831 15:13:42 -22.704783 0.014026 BFGS: 9832 15:13:42 -22.701686 0.033186 BFGS: 9833 15:13:42 -22.704914 0.019522 BFGS: 9834 15:13:42 -22.703851 0.019466 BFGS: 9835 15:13:42 -22.704783 0.014025 BFGS: 9836 15:13:42 -22.701687 0.033182 BFGS: 9837 15:13:42 -22.704915 0.019521 BFGS: 9838 15:13:42 -22.703851 0.019464 BFGS: 9839 15:13:42 -22.704782 0.014023 BFGS: 9840 15:13:43 -22.701689 0.033178 BFGS: 9841 15:13:43 -22.704915 0.019519 BFGS: 9842 15:13:43 -22.703851 0.019463 BFGS: 9843 15:13:43 -22.704782 0.014022 BFGS: 9844 15:13:43 -22.701690 0.033174 BFGS: 9845 15:13:43 -22.704916 0.019518 BFGS: 9846 15:13:43 -22.703851 0.019461 BFGS: 9847 15:13:43 -22.704782 0.014021 BFGS: 9848 15:13:43 -22.701692 0.033170 BFGS: 9849 15:13:43 -22.704917 0.019517 BFGS: 9850 15:13:43 -22.703851 0.019460 BFGS: 9851 15:13:43 -22.704782 0.014020 BFGS: 9852 15:13:43 -22.701693 0.033166 BFGS: 9853 15:13:43 -22.704917 0.019515 BFGS: 9854 15:13:43 -22.703851 0.019459 BFGS: 9855 15:13:43 -22.704782 0.014019 BFGS: 9856 15:13:43 -22.701694 0.033162 BFGS: 9857 15:13:43 -22.704918 0.019514 BFGS: 9858 15:13:43 -22.703851 0.019457 BFGS: 9859 15:13:43 -22.704782 0.014017 BFGS: 9860 15:13:43 -22.701696 0.033157 BFGS: 9861 15:13:43 -22.704918 0.019513 BFGS: 9862 15:13:43 -22.703851 0.019456 BFGS: 9863 15:13:43 -22.704782 0.014016 BFGS: 9864 15:13:43 -22.701697 0.033153 BFGS: 9865 15:13:43 -22.704919 0.019512 BFGS: 9866 15:13:43 -22.703851 0.019454 BFGS: 9867 15:13:43 -22.704782 0.014015 BFGS: 9868 15:13:43 -22.701699 0.033149 BFGS: 9869 15:13:43 -22.704920 0.019510 BFGS: 9870 15:13:43 -22.703851 0.019453 BFGS: 9871 15:13:43 -22.704782 0.014014 BFGS: 9872 15:13:43 -22.701700 0.033145 BFGS: 9873 15:13:43 -22.704920 0.019509 BFGS: 9874 15:13:43 -22.703851 0.019452 BFGS: 9875 15:13:43 -22.704782 0.014013 BFGS: 9876 15:13:43 -22.701702 0.033141 BFGS: 9877 15:13:43 -22.704921 0.019508 BFGS: 9878 15:13:43 -22.703851 0.019450 BFGS: 9879 15:13:43 -22.704782 0.014011 BFGS: 9880 15:13:43 -22.701703 0.033137 BFGS: 9881 15:13:43 -22.704922 0.019506 BFGS: 9882 15:13:43 -22.703851 0.019449 BFGS: 9883 15:13:43 -22.704782 0.014010 BFGS: 9884 15:13:43 -22.701705 0.033133 BFGS: 9885 15:13:43 -22.704922 0.019505 BFGS: 9886 15:13:43 -22.703851 0.019447 BFGS: 9887 15:13:43 -22.704782 0.014009 BFGS: 9888 15:13:43 -22.701706 0.033129 BFGS: 9889 15:13:43 -22.704923 0.019504 BFGS: 9890 15:13:43 -22.703851 0.019446 BFGS: 9891 15:13:43 -22.704782 0.014008 BFGS: 9892 15:13:43 -22.701707 0.033125 BFGS: 9893 15:13:43 -22.704924 0.019502 BFGS: 9894 15:13:44 -22.703852 0.019445 BFGS: 9895 15:13:44 -22.704782 0.014007 BFGS: 9896 15:13:44 -22.701709 0.033121 BFGS: 9897 15:13:44 -22.704924 0.019501 BFGS: 9898 15:13:44 -22.703852 0.019443 BFGS: 9899 15:13:44 -22.704782 0.014005 BFGS: 9900 15:13:44 -22.701710 0.033117 BFGS: 9901 15:13:44 -22.704925 0.019500 BFGS: 9902 15:13:44 -22.703852 0.019442 BFGS: 9903 15:13:44 -22.704782 0.014004 BFGS: 9904 15:13:44 -22.701712 0.033113 BFGS: 9905 15:13:44 -22.704925 0.019498 BFGS: 9906 15:13:44 -22.703852 0.019440 BFGS: 9907 15:13:44 -22.704781 0.014003 BFGS: 9908 15:13:44 -22.701713 0.033109 BFGS: 9909 15:13:44 -22.704926 0.019497 BFGS: 9910 15:13:44 -22.703852 0.019439 BFGS: 9911 15:13:44 -22.704781 0.014002 BFGS: 9912 15:13:44 -22.701715 0.033105 BFGS: 9913 15:13:44 -22.704927 0.019496 BFGS: 9914 15:13:44 -22.703852 0.019437 BFGS: 9915 15:13:44 -22.704781 0.014001 BFGS: 9916 15:13:44 -22.701716 0.033101 BFGS: 9917 15:13:44 -22.704927 0.019494 BFGS: 9918 15:13:44 -22.703852 0.019436 BFGS: 9919 15:13:44 -22.704781 0.013999 BFGS: 9920 15:13:44 -22.701717 0.033097 BFGS: 9921 15:13:44 -22.704928 0.019493 BFGS: 9922 15:13:44 -22.703852 0.019435 BFGS: 9923 15:13:44 -22.704781 0.013998 BFGS: 9924 15:13:44 -22.701719 0.033093 BFGS: 9925 15:13:44 -22.704929 0.019492 BFGS: 9926 15:13:44 -22.703852 0.019433 BFGS: 9927 15:13:44 -22.704781 0.013997 BFGS: 9928 15:13:44 -22.701720 0.033089 BFGS: 9929 15:13:44 -22.704929 0.019491 BFGS: 9930 15:13:44 -22.703852 0.019432 BFGS: 9931 15:13:44 -22.704781 0.013996 BFGS: 9932 15:13:44 -22.701722 0.033085 BFGS: 9933 15:13:44 -22.704930 0.019489 BFGS: 9934 15:13:44 -22.703852 0.019430 BFGS: 9935 15:13:44 -22.704781 0.013995 BFGS: 9936 15:13:44 -22.701723 0.033081 BFGS: 9937 15:13:44 -22.704931 0.019488 BFGS: 9938 15:13:44 -22.703852 0.019429 BFGS: 9939 15:13:44 -22.704781 0.013993 BFGS: 9940 15:13:44 -22.701725 0.033077 BFGS: 9941 15:13:44 -22.704931 0.019487 BFGS: 9942 15:13:44 -22.703852 0.019428 BFGS: 9943 15:13:44 -22.704781 0.013992 BFGS: 9944 15:13:44 -22.701726 0.033073 BFGS: 9945 15:13:44 -22.704932 0.019485 BFGS: 9946 15:13:44 -22.703852 0.019426 BFGS: 9947 15:13:44 -22.704781 0.013991 BFGS: 9948 15:13:44 -22.701727 0.033069 BFGS: 9949 15:13:45 -22.704933 0.019484 BFGS: 9950 15:13:45 -22.703852 0.019425 BFGS: 9951 15:13:45 -22.704781 0.013990 BFGS: 9952 15:13:45 -22.701729 0.033065 BFGS: 9953 15:13:45 -22.704933 0.019483 BFGS: 9954 15:13:45 -22.703852 0.019423 BFGS: 9955 15:13:45 -22.704781 0.013989 BFGS: 9956 15:13:45 -22.701730 0.033061 BFGS: 9957 15:13:45 -22.704934 0.019481 BFGS: 9958 15:13:45 -22.703852 0.019422 BFGS: 9959 15:13:45 -22.704781 0.013988 BFGS: 9960 15:13:45 -22.701732 0.033057 BFGS: 9961 15:13:45 -22.704934 0.019480 BFGS: 9962 15:13:45 -22.703852 0.019421 BFGS: 9963 15:13:45 -22.704781 0.013986 BFGS: 9964 15:13:45 -22.701733 0.033053 BFGS: 9965 15:13:45 -22.704935 0.019479 BFGS: 9966 15:13:45 -22.703853 0.019419 BFGS: 9967 15:13:45 -22.704781 0.013985 BFGS: 9968 15:13:45 -22.701735 0.033049 BFGS: 9969 15:13:45 -22.704936 0.019477 BFGS: 9970 15:13:45 -22.703853 0.019418 BFGS: 9971 15:13:45 -22.704781 0.013984 BFGS: 9972 15:13:45 -22.701736 0.033045 BFGS: 9973 15:13:45 -22.704936 0.019476 BFGS: 9974 15:13:45 -22.703853 0.019416 BFGS: 9975 15:13:45 -22.704780 0.013983 BFGS: 9976 15:13:45 -22.701737 0.033041 BFGS: 9977 15:13:45 -22.704937 0.019475 BFGS: 9978 15:13:45 -22.703853 0.019415 BFGS: 9979 15:13:45 -22.704780 0.013982 BFGS: 9980 15:13:45 -22.701739 0.033037 BFGS: 9981 15:13:45 -22.704938 0.019474 BFGS: 9982 15:13:45 -22.703853 0.019414 BFGS: 9983 15:13:45 -22.704780 0.013980 BFGS: 9984 15:13:45 -22.701740 0.033033 BFGS: 9985 15:13:45 -22.704938 0.019472 BFGS: 9986 15:13:45 -22.703853 0.019412 BFGS: 9987 15:13:45 -22.704780 0.013979 BFGS: 9988 15:13:45 -22.701742 0.033029 BFGS: 9989 15:13:45 -22.704939 0.019471 BFGS: 9990 15:13:45 -22.703853 0.019411 BFGS: 9991 15:13:45 -22.704780 0.013978 BFGS: 9992 15:13:45 -22.701743 0.033025 BFGS: 9993 15:13:45 -22.704940 0.019470 BFGS: 9994 15:13:45 -22.703853 0.019409 BFGS: 9995 15:13:45 -22.704780 0.013977 BFGS: 9996 15:13:45 -22.701744 0.033021 BFGS: 9997 15:13:45 -22.704940 0.019468 BFGS: 9998 15:13:45 -22.703853 0.019408 BFGS: 9999 15:13:45 -22.704780 0.013976 BFGS: 10000 15:13:45 -22.701746 0.033017 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.023227859927719394 eV/Angstrom Maximum stress component: 0.0012508314422562728 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.74941331 0.25 0.93081841] [0.75058669 0.75 0.43081841] [0.25058669 0.75 0.06918159] [0.24941331 0.25 0.56918159] [0.61907266 0.25 0.57762988] [0.88092734 0.75 0.07762988] [0.38092734 0.75 0.42237012] [0.11907266 0.25 0.92237012] [0.94895619 0.25 0.38699625] [0.55104381 0.75 0.88699625] [0.05104381 0.75 0.61300375] [0.44895619 0.25 0.11300375]] cellpar = Cell([[6.258642527594357, 2.6364938633759582e-36, 0.0], [1.252844813189941e-36, 3.757981346619125, 0.0], [0.0, 0.0, 7.055996051647638]]) forces = [[-2.32278599e-02 1.48226227e-30 -1.84375815e-02] [ 2.32278599e-02 1.48226229e-30 -1.84375815e-02] [ 2.32278599e-02 1.48226229e-30 1.84375815e-02] [-2.32278599e-02 -1.48226229e-30 1.84375815e-02] [-2.26554028e-02 -5.55848366e-31 2.15451840e-02] [ 2.26554028e-02 3.70565580e-31 2.15451840e-02] [ 2.26554028e-02 7.41131151e-31 -2.15451840e-02] [-2.26554028e-02 -1.85282795e-31 -2.15451840e-02] [ 5.07469341e-04 2.13774760e-40 -1.33634581e-03] [-5.07469341e-04 3.70565571e-31 -1.33634581e-03] [-5.07469341e-04 -2.13774760e-40 1.33634581e-03] [ 5.07469341e-04 -3.70565571e-31 1.33634581e-03]] stress = [-2.15344126e-04 -1.25083144e-03 -6.63362544e-04 0.00000000e+00 0.00000000e+00 -4.19252526e-33] energy per atom = -1.854982453280382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0