element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 17:00:54 -624.589207 1.124038 BFGS: 1 17:00:54 -624.727305 0.593063 BFGS: 2 17:00:55 -624.844274 0.372915 BFGS: 3 17:00:55 -625.106665 0.297505 BFGS: 4 17:00:56 -625.145190 0.172876 BFGS: 5 17:00:56 -625.184201 0.175271 BFGS: 6 17:00:57 -625.220543 0.217053 BFGS: 7 17:00:57 -625.281367 0.291726 BFGS: 8 17:00:57 -625.330493 0.305194 BFGS: 9 17:00:57 -625.358994 0.220633 BFGS: 10 17:00:57 -625.390111 0.261816 BFGS: 11 17:00:57 -625.402034 0.260226 BFGS: 12 17:00:58 -625.441069 0.278590 BFGS: 13 17:00:58 -625.469546 0.310506 BFGS: 14 17:00:59 -625.498443 0.336163 BFGS: 15 17:01:00 -625.529101 0.355203 BFGS: 16 17:01:00 -625.562469 0.368898 BFGS: 17 17:01:01 -625.597792 0.378206 BFGS: 18 17:01:01 -625.634282 0.383446 BFGS: 19 17:01:02 -625.671877 0.390527 BFGS: 20 17:01:02 -625.708886 0.393781 BFGS: 21 17:01:03 -625.746650 0.402402 BFGS: 22 17:01:04 -625.783038 0.409341 BFGS: 23 17:01:05 -625.818850 0.414888 BFGS: 24 17:01:06 -625.853709 0.419613 BFGS: 25 17:01:07 -625.887961 0.423301 BFGS: 26 17:01:07 -625.921421 0.426342 BFGS: 27 17:01:08 -625.954272 0.428537 BFGS: 28 17:01:08 -625.986417 0.430054 BFGS: 29 17:01:09 -626.017947 0.430455 BFGS: 30 17:01:09 -626.048730 0.425928 BFGS: 31 17:01:09 -626.078399 0.424780 BFGS: 32 17:01:09 -626.107915 0.427182 BFGS: 33 17:01:09 -626.137009 0.428335 BFGS: 34 17:01:09 -626.165570 0.429452 BFGS: 35 17:01:09 -626.193844 0.429839 BFGS: 36 17:01:09 -626.221673 0.429613 BFGS: 37 17:01:09 -626.249336 0.424169 BFGS: 38 17:01:09 -626.277102 0.424228 BFGS: 39 17:01:09 -626.303922 0.424753 BFGS: 40 17:01:09 -626.330995 0.423820 BFGS: 41 17:01:09 -626.356882 0.423739 BFGS: 42 17:01:09 -626.383193 0.422686 BFGS: 43 17:01:09 -626.408472 0.420045 BFGS: 44 17:01:09 -626.433582 0.417799 BFGS: 45 17:01:09 -626.458537 0.417683 BFGS: 46 17:01:09 -626.483353 0.415011 BFGS: 47 17:01:10 -626.507913 0.414404 BFGS: 48 17:01:10 -626.532419 0.411827 BFGS: 49 17:01:11 -626.556656 0.410470 BFGS: 50 17:01:12 -626.580863 0.407936 BFGS: 51 17:01:12 -626.604824 0.406046 BFGS: 52 17:01:13 -626.628771 0.403397 BFGS: 53 17:01:14 -626.652494 0.401140 BFGS: 54 17:01:14 -626.676230 0.398307 BFGS: 55 17:01:15 -626.699750 0.395779 BFGS: 56 17:01:16 -626.723330 0.392735 BFGS: 57 17:01:17 -626.746680 0.389996 BFGS: 58 17:01:17 -626.770448 0.393964 BFGS: 59 17:01:18 -626.793945 0.389385 BFGS: 60 17:01:18 -626.816558 0.386303 BFGS: 61 17:01:18 -626.839850 0.382500 BFGS: 62 17:01:18 -626.862322 0.379285 BFGS: 63 17:01:18 -626.885540 0.375342 BFGS: 64 17:01:19 -626.907956 0.371879 BFGS: 65 17:01:23 -626.931070 0.367816 BFGS: 66 17:01:26 -626.953529 0.364090 BFGS: 67 17:01:28 -626.976541 0.359876 BFGS: 68 17:01:28 -626.999096 0.355949 BFGS: 69 17:01:31 -627.022024 0.351482 BFGS: 70 17:01:33 -627.044708 0.347476 BFGS: 71 17:01:34 -627.067534 0.342600 BFGS: 72 17:01:36 -627.090383 0.338660 BFGS: 73 17:01:37 -627.113056 0.333319 BFGS: 74 17:01:38 -627.136043 0.329318 BFGS: 75 17:01:39 -627.158647 0.323785 BFGS: 76 17:01:40 -627.181681 0.319478 BFGS: 77 17:01:42 -627.204313 0.313827 BFGS: 78 17:01:42 -627.227375 0.309306 BFGS: 79 17:01:43 -627.250027 0.303397 BFGS: 80 17:01:45 -627.273109 0.298816 BFGS: 81 17:01:46 -627.295765 0.293519 BFGS: 82 17:01:47 -627.318792 0.287921 BFGS: 83 17:01:49 -627.341490 0.284581 BFGS: 84 17:01:50 -627.364378 0.279129 BFGS: 85 17:01:51 -627.387145 0.275103 BFGS: 86 17:01:52 -627.409840 0.270069 BFGS: 87 17:01:53 -627.432684 0.264912 BFGS: 88 17:01:53 -627.455015 0.260605 BFGS: 89 17:01:54 -627.477999 0.252957 BFGS: 90 17:01:55 -627.499707 0.251226 BFGS: 91 17:01:56 -627.522439 0.239393 BFGS: 92 17:01:57 -627.544238 0.240642 BFGS: 93 17:01:58 -627.566130 0.236746 BFGS: 94 17:01:59 -627.588543 0.230209 BFGS: 95 17:02:01 -627.610640 0.226141 BFGS: 96 17:02:03 -627.633086 0.220083 BFGS: 97 17:02:04 -627.655436 0.215550 BFGS: 98 17:02:05 -627.677972 0.209904 BFGS: 99 17:02:06 -627.700583 0.204849 BFGS: 100 17:02:07 -627.723249 0.199348 BFGS: 101 17:02:07 -627.746105 0.193812 BFGS: 102 17:02:07 -627.768885 0.188380 BFGS: 103 17:02:09 -627.791975 0.182346 BFGS: 104 17:02:10 -627.814817 0.178909 BFGS: 105 17:02:11 -627.838145 0.178001 BFGS: 106 17:02:13 -627.860970 0.175717 BFGS: 107 17:02:14 -627.884521 0.174884 BFGS: 108 17:02:16 -627.907325 0.172883 BFGS: 109 17:02:16 -627.930958 0.174069 BFGS: 110 17:02:17 -627.953986 0.172877 BFGS: 111 17:02:17 -627.977481 0.173137 BFGS: 112 17:02:18 -628.001305 0.172152 BFGS: 113 17:02:19 -628.025095 0.170742 BFGS: 114 17:02:21 -628.047061 0.168990 BFGS: 115 17:02:22 -628.071104 0.169025 BFGS: 116 17:02:23 -628.094251 0.167282 BFGS: 117 17:02:24 -628.117343 0.168994 BFGS: 118 17:02:25 -628.139702 0.169951 BFGS: 119 17:02:26 -628.162043 0.171779 BFGS: 120 17:02:27 -628.183936 0.173219 BFGS: 121 17:02:28 -628.206985 0.514321 BFGS: 122 17:02:29 -628.240831 1.044070 BFGS: 123 17:02:31 -628.125846 4.343307 BFGS: 124 17:02:33 -628.297495 1.150331 BFGS: 125 17:02:36 -628.349964 0.644774 BFGS: 126 17:02:38 -628.393746 1.563461 BFGS: 127 17:02:40 -628.393523 2.897591 BFGS: 128 17:02:41 -628.424863 2.248854 BFGS: 129 17:02:43 -628.475295 1.129196 BFGS: 130 17:02:45 -628.525844 0.519595 BFGS: 131 17:02:47 -628.567428 0.652850 BFGS: 132 17:02:49 -628.586531 0.302402 BFGS: 133 17:02:52 -628.610194 0.331273 BFGS: 134 17:02:55 -628.622055 0.293618 BFGS: 135 17:02:56 -628.643671 0.203493 BFGS: 136 17:02:58 -628.656256 0.445599 BFGS: 137 17:02:59 -628.665664 0.232849 BFGS: 138 17:03:01 -628.672947 0.256499 BFGS: 139 17:03:02 -628.678053 0.335829 BFGS: 140 17:03:04 -628.682011 0.206281 BFGS: 141 17:03:06 -628.686291 0.094116 BFGS: 142 17:03:07 -628.688982 0.195694 BFGS: 143 17:03:08 -628.692784 0.231590 BFGS: 144 17:03:09 -628.695072 0.134621 BFGS: 145 17:03:10 -628.696411 0.060441 BFGS: 146 17:03:12 -628.697196 0.089417 BFGS: 147 17:03:13 -628.698161 0.092079 BFGS: 148 17:03:14 -628.698889 0.053461 BFGS: 149 17:03:14 -628.699484 0.050538 BFGS: 150 17:03:15 -628.700066 0.061617 BFGS: 151 17:03:16 -628.700679 0.070447 BFGS: 152 17:03:16 -628.701215 0.047144 BFGS: 153 17:03:17 -628.701725 0.048042 BFGS: 154 17:03:18 -628.702317 0.070597 BFGS: 155 17:03:18 -628.703137 0.099270 BFGS: 156 17:03:20 -628.704152 0.081185 BFGS: 157 17:03:21 -628.705241 0.040897 BFGS: 158 17:03:22 -628.706337 0.037057 BFGS: 159 17:03:23 -628.707421 0.079248 BFGS: 160 17:03:25 -628.708473 0.084177 BFGS: 161 17:03:26 -628.709586 0.044952 BFGS: 162 17:03:28 -628.710813 0.046796 BFGS: 163 17:03:28 -628.712079 0.103854 BFGS: 164 17:03:29 -628.713155 0.102009 BFGS: 165 17:03:30 -628.713806 0.046901 BFGS: 166 17:03:31 -628.714260 0.032003 BFGS: 167 17:03:32 -628.714891 0.058688 BFGS: 168 17:03:33 -628.715856 0.104798 BFGS: 169 17:03:33 -628.716979 0.113689 BFGS: 170 17:03:34 -628.717851 0.068650 BFGS: 171 17:03:35 -628.718359 0.026927 BFGS: 172 17:03:36 -628.718709 0.051494 BFGS: 173 17:03:37 -628.720253 0.070744 BFGS: 174 17:03:39 -628.720623 0.044615 BFGS: 175 17:03:39 -628.721107 0.024382 BFGS: 176 17:03:41 -628.721679 0.033471 BFGS: 177 17:03:42 -628.722086 0.043319 BFGS: 178 17:03:43 -628.722348 0.026662 BFGS: 179 17:03:45 -628.722449 0.024750 BFGS: 180 17:03:47 -628.722553 0.026290 BFGS: 181 17:03:50 -628.722760 0.051964 BFGS: 182 17:03:52 -628.723180 0.073639 BFGS: 183 17:03:55 -628.723798 0.066200 BFGS: 184 17:03:57 -628.724386 0.030343 BFGS: 185 17:03:57 -628.724762 0.022162 BFGS: 186 17:04:01 -628.725000 0.039000 BFGS: 187 17:04:03 -628.725186 0.046804 BFGS: 188 17:04:05 -628.725323 0.032904 BFGS: 189 17:04:08 -628.725416 0.025767 BFGS: 190 17:04:10 -628.725503 0.024527 BFGS: 191 17:04:13 -628.725606 0.032620 BFGS: 192 17:04:15 -628.725709 0.020998 BFGS: 193 17:04:16 -628.725779 0.018591 BFGS: 194 17:04:18 -628.725819 0.017568 BFGS: 195 17:04:19 -628.725835 0.016678 BFGS: 196 17:04:20 -628.725823 0.016234 BFGS: 197 17:04:22 -628.725803 0.016294 BFGS: 198 17:04:24 -628.725788 0.016613 BFGS: 199 17:04:25 -628.725790 0.021701 BFGS: 200 17:04:26 -628.725833 0.040167 BFGS: 201 17:04:27 -628.725966 0.055329 BFGS: 202 17:04:28 -628.725008 0.052553 BFGS: 203 17:04:29 -628.725377 0.027512 BFGS: 204 17:04:30 -628.725661 0.020327 BFGS: 205 17:04:31 -628.726979 0.027901 BFGS: 206 17:04:33 -628.725872 0.038181 BFGS: 207 17:04:34 -628.725927 0.024614 BFGS: 208 17:04:35 -628.727103 0.011389 BFGS: 209 17:04:35 -628.725951 0.018929 BFGS: 210 17:04:36 -628.726035 0.026877 BFGS: 211 17:04:37 -628.726192 0.025616 BFGS: 212 17:04:37 -628.727516 0.018347 BFGS: 213 17:04:39 -628.727610 0.016013 BFGS: 214 17:04:39 -628.727650 0.011187 BFGS: 215 17:04:40 -628.727659 0.003288 BFGS: 216 17:04:40 -628.727661 0.002665 BFGS: 217 17:04:41 -628.727664 0.004392 BFGS: 218 17:04:41 -628.727667 0.002900 BFGS: 219 17:04:42 -628.727668 0.001256 BFGS: 220 17:04:44 -628.727667 0.001284 BFGS: 221 17:04:45 -628.727666 0.001290 BFGS: 222 17:04:48 -628.727663 0.001284 BFGS: 223 17:04:49 -628.727662 0.001279 BFGS: 224 17:04:51 -628.727661 0.001271 BFGS: 225 17:04:53 -628.727661 0.001266 BFGS: 226 17:04:54 -628.727660 0.001255 BFGS: 227 17:04:55 -628.727660 0.001253 BFGS: 228 17:04:57 -628.727661 0.001244 BFGS: 229 17:04:58 -628.727661 0.001242 BFGS: 230 17:04:59 -628.727661 0.001232 BFGS: 231 17:05:00 -628.727661 0.001655 BFGS: 232 17:05:01 -628.727661 0.002413 BFGS: 233 17:05:04 -628.727660 0.003547 BFGS: 234 17:05:05 -628.727657 0.005204 BFGS: 235 17:05:07 -628.727648 0.007171 BFGS: 236 17:05:10 -628.727630 0.008323 BFGS: 237 17:05:12 -628.727604 0.006600 BFGS: 238 17:05:13 -628.727589 0.002682 BFGS: 239 17:05:14 -628.727589 0.000376 BFGS: 240 17:05:16 -628.727590 0.000011 BFGS: 241 17:05:18 -628.727591 0.000005 BFGS: 242 17:05:21 -628.727591 0.000000 BFGS: 243 17:05:25 -628.727591 0.000000 BFGS: 244 17:05:27 -628.727591 0.000001 BFGS: 245 17:05:29 -628.727591 0.000001 BFGS: 246 17:05:31 -628.727592 0.000215 BFGS: 247 17:05:32 -628.727591 0.000033 BFGS: 248 17:05:34 -628.727591 0.000005 BFGS: 249 17:05:34 -628.727591 0.000002 BFGS: 250 17:05:35 -628.727591 0.000004 BFGS: 251 17:05:36 -628.727591 0.000002 BFGS: 252 17:05:37 -628.727591 0.000002 BFGS: 253 17:05:39 -628.727591 0.000002 BFGS: 254 17:05:42 -628.727591 0.000002 BFGS: 255 17:05:47 -628.727591 0.000001 BFGS: 256 17:05:51 -628.727591 0.000001 BFGS: 257 17:05:53 -628.727591 0.000001 BFGS: 258 17:05:55 -628.727591 0.000001 BFGS: 259 17:05:56 -628.727591 0.000001 BFGS: 260 17:05:56 -628.727591 0.000001 BFGS: 261 17:05:57 -628.727591 0.000002 BFGS: 262 17:05:58 -628.727591 0.000002 BFGS: 263 17:05:59 -628.727591 0.000002 BFGS: 264 17:06:00 -628.727591 0.000002 BFGS: 265 17:06:01 -628.727591 0.000003 BFGS: 266 17:06:02 -628.727591 0.000001 BFGS: 267 17:06:02 -628.727591 0.000001 BFGS: 268 17:06:03 -628.727591 0.000002 BFGS: 269 17:06:04 -628.727591 0.000001 BFGS: 270 17:06:06 -628.727591 0.000001 BFGS: 271 17:06:06 -628.727591 0.000034 BFGS: 272 17:06:06 -628.727591 0.000031 BFGS: 273 17:06:07 -628.727591 0.000014 BFGS: 274 17:06:08 -628.727591 0.000003 BFGS: 275 17:06:09 -628.727591 0.000002 BFGS: 276 17:06:10 -628.727591 0.000001 BFGS: 277 17:06:10 -628.727591 0.000003 BFGS: 278 17:06:11 -628.727591 0.000034 BFGS: 279 17:06:12 -628.727591 0.000052 BFGS: 280 17:06:12 -628.727591 0.000002 BFGS: 281 17:06:13 -628.727591 0.000033 BFGS: 282 17:06:14 -628.727591 0.000034 BFGS: 283 17:06:14 -628.727591 0.000034 BFGS: 284 17:06:14 -628.727591 0.000034 BFGS: 285 17:06:14 -628.727591 0.000003 BFGS: 286 17:06:15 -628.727591 0.000034 BFGS: 287 17:06:15 -628.727591 0.000033 BFGS: 288 17:06:15 -628.727591 0.000033 BFGS: 289 17:06:15 -628.727591 0.000033 BFGS: 290 17:06:15 -628.727591 0.000005 BFGS: 291 17:06:15 -628.727591 0.000004 BFGS: 292 17:06:15 -628.727591 0.000031 BFGS: 293 17:06:15 -628.727591 0.000003 BFGS: 294 17:06:15 -628.727591 0.000031 BFGS: 295 17:06:15 -628.727591 0.000031 BFGS: 296 17:06:16 -628.727591 0.000030 BFGS: 297 17:06:16 -628.727591 0.000029 BFGS: 298 17:06:16 -628.727591 0.000028 BFGS: 299 17:06:16 -628.727591 0.000023 BFGS: 300 17:06:16 -628.727591 0.000020 BFGS: 301 17:06:16 -628.727591 0.000009 BFGS: 302 17:06:17 -628.727591 0.000005 BFGS: 303 17:06:17 -628.727591 0.000005 BFGS: 304 17:06:17 -628.727591 0.000005 BFGS: 305 17:06:17 -628.727591 0.000005 BFGS: 306 17:06:17 -628.727591 0.000004 BFGS: 307 17:06:17 -628.727591 0.000005 BFGS: 308 17:06:18 -628.727591 0.000005 BFGS: 309 17:06:18 -628.727591 0.000005 BFGS: 310 17:06:19 -628.727591 0.000005 BFGS: 311 17:06:20 -628.727591 0.000004 BFGS: 312 17:06:20 -628.727591 0.000005 BFGS: 313 17:06:21 -628.727591 0.000005 BFGS: 314 17:06:22 -628.727591 0.000004 BFGS: 315 17:06:23 -628.727591 0.000005 BFGS: 316 17:06:24 -628.727591 0.000004 BFGS: 317 17:06:25 -628.727591 0.000004 BFGS: 318 17:06:25 -628.727591 0.000005 BFGS: 319 17:06:26 -628.727591 0.000004 BFGS: 320 17:06:27 -628.727591 0.000004 BFGS: 321 17:06:28 -628.727591 0.000005 BFGS: 322 17:06:29 -628.727591 0.000004 BFGS: 323 17:06:29 -628.727591 0.000004 BFGS: 324 17:06:30 -628.727591 0.000005 BFGS: 325 17:06:31 -628.727591 0.000004 BFGS: 326 17:06:32 -628.727591 0.000004 BFGS: 327 17:06:32 -628.727591 0.000004 BFGS: 328 17:06:33 -628.727591 0.000003 BFGS: 329 17:06:34 -628.727591 0.000005 BFGS: 330 17:06:34 -628.727591 0.000003 BFGS: 331 17:06:35 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1882 17:39:55 -628.727591 0.000029 BFGS: 1883 17:39:55 -628.727591 0.000030 BFGS: 1884 17:39:56 -628.727591 0.000030 BFGS: 1885 17:39:57 -628.727591 0.000029 BFGS: 1886 17:39:57 -628.727591 0.000030 BFGS: 1887 17:39:58 -628.727591 0.000029 BFGS: 1888 17:39:59 -628.727591 0.000029 BFGS: 1889 17:39:59 -628.727591 0.000030 BFGS: 1890 17:40:00 -628.727591 0.000029 BFGS: 1891 17:40:01 -628.727591 0.000030 BFGS: 1892 17:40:01 -628.727591 0.000030 BFGS: 1893 17:40:02 -628.727591 0.000030 BFGS: 1894 17:40:03 -628.727591 0.000030 BFGS: 1895 17:40:03 -628.727591 0.000029 BFGS: 1896 17:40:04 -628.727591 0.000003 BFGS: 1897 17:40:05 -628.727591 0.000003 BFGS: 1898 17:40:05 -628.727591 0.000029 BFGS: 1899 17:40:06 -628.727591 0.000029 BFGS: 1900 17:40:07 -628.727591 0.000030 BFGS: 1901 17:40:08 -628.727591 0.000030 BFGS: 1902 17:40:08 -628.727591 0.000029 BFGS: 1903 17:40:10 -628.727591 0.000029 BFGS: 1904 17:40:11 -628.727591 0.000029 BFGS: 1905 17:40:12 -628.727591 0.000030 BFGS: 1906 17:40:12 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0.000002 BFGS: 9888 20:20:16 -628.727591 0.000003 BFGS: 9889 20:20:18 -628.727591 0.000002 BFGS: 9890 20:20:19 -628.727591 0.000002 BFGS: 9891 20:20:21 -628.727591 0.000002 BFGS: 9892 20:20:22 -628.727591 0.000003 BFGS: 9893 20:20:23 -628.727591 0.000002 BFGS: 9894 20:20:24 -628.727591 0.000002 BFGS: 9895 20:20:24 -628.727591 0.000002 BFGS: 9896 20:20:25 -628.727591 0.000003 BFGS: 9897 20:20:26 -628.727591 0.000002 BFGS: 9898 20:20:27 -628.727591 0.000002 BFGS: 9899 20:20:28 -628.727591 0.000002 BFGS: 9900 20:20:29 -628.727591 0.000002 BFGS: 9901 20:20:30 -628.727591 0.000002 BFGS: 9902 20:20:31 -628.727591 0.000003 BFGS: 9903 20:20:32 -628.727591 0.000002 BFGS: 9904 20:20:33 -628.727591 0.000002 BFGS: 9905 20:20:34 -628.727591 0.000002 BFGS: 9906 20:20:34 -628.727591 0.000002 BFGS: 9907 20:20:36 -628.727591 0.000002 BFGS: 9908 20:20:38 -628.727591 0.000002 BFGS: 9909 20:20:40 -628.727591 0.000003 BFGS: 9910 20:20:42 -628.727591 0.000002 BFGS: 9911 20:20:43 -628.727591 0.000003 BFGS: 9912 20:20:45 -628.727591 0.000002 BFGS: 9913 20:20:46 -628.727591 0.000002 BFGS: 9914 20:20:48 -628.727591 0.000002 BFGS: 9915 20:20:49 -628.727591 0.000002 BFGS: 9916 20:20:51 -628.727591 0.000002 BFGS: 9917 20:20:53 -628.727591 0.000003 BFGS: 9918 20:20:54 -628.727591 0.000002 BFGS: 9919 20:20:56 -628.727591 0.000003 BFGS: 9920 20:20:57 -628.727591 0.000003 BFGS: 9921 20:20:58 -628.727591 0.000003 BFGS: 9922 20:20:59 -628.727591 0.000002 BFGS: 9923 20:21:00 -628.727591 0.000003 BFGS: 9924 20:21:01 -628.727591 0.000002 BFGS: 9925 20:21:01 -628.727591 0.000002 BFGS: 9926 20:21:02 -628.727591 0.000002 BFGS: 9927 20:21:03 -628.727591 0.000003 BFGS: 9928 20:21:03 -628.727591 0.000003 BFGS: 9929 20:21:04 -628.727591 0.000002 BFGS: 9930 20:21:05 -628.727591 0.000002 BFGS: 9931 20:21:05 -628.727591 0.000003 BFGS: 9932 20:21:06 -628.727591 0.000002 BFGS: 9933 20:21:07 -628.727591 0.000002 BFGS: 9934 20:21:08 -628.727591 0.000002 BFGS: 9935 20:21:08 -628.727591 0.000002 BFGS: 9936 20:21:09 -628.727591 0.000002 BFGS: 9937 20:21:10 -628.727591 0.000003 BFGS: 9938 20:21:10 -628.727591 0.000002 BFGS: 9939 20:21:11 -628.727591 0.000002 BFGS: 9940 20:21:12 -628.727591 0.000002 BFGS: 9941 20:21:13 -628.727591 0.000002 BFGS: 9942 20:21:13 -628.727591 0.000002 BFGS: 9943 20:21:14 -628.727591 0.000003 BFGS: 9944 20:21:15 -628.727591 0.000002 BFGS: 9945 20:21:15 -628.727591 0.000002 BFGS: 9946 20:21:16 -628.727591 0.000002 BFGS: 9947 20:21:17 -628.727591 0.000002 BFGS: 9948 20:21:18 -628.727591 0.000002 BFGS: 9949 20:21:18 -628.727591 0.000002 BFGS: 9950 20:21:19 -628.727591 0.000002 BFGS: 9951 20:21:20 -628.727591 0.000002 BFGS: 9952 20:21:20 -628.727591 0.000002 BFGS: 9953 20:21:21 -628.727591 0.000002 BFGS: 9954 20:21:22 -628.727591 0.000003 BFGS: 9955 20:21:22 -628.727591 0.000002 BFGS: 9956 20:21:23 -628.727591 0.000002 BFGS: 9957 20:21:24 -628.727591 0.000002 BFGS: 9958 20:21:25 -628.727591 0.000002 BFGS: 9959 20:21:25 -628.727591 0.000002 BFGS: 9960 20:21:26 -628.727591 0.000002 BFGS: 9961 20:21:27 -628.727591 0.000002 BFGS: 9962 20:21:28 -628.727591 0.000002 BFGS: 9963 20:21:28 -628.727591 0.000002 BFGS: 9964 20:21:30 -628.727591 0.000002 BFGS: 9965 20:21:31 -628.727591 0.000002 BFGS: 9966 20:21:33 -628.727591 0.000002 BFGS: 9967 20:21:34 -628.727591 0.000003 BFGS: 9968 20:21:35 -628.727591 0.000002 BFGS: 9969 20:21:37 -628.727591 0.000002 BFGS: 9970 20:21:38 -628.727591 0.000002 BFGS: 9971 20:21:39 -628.727591 0.000002 BFGS: 9972 20:21:41 -628.727591 0.000002 BFGS: 9973 20:21:42 -628.727591 0.000002 BFGS: 9974 20:21:44 -628.727591 0.000002 BFGS: 9975 20:21:45 -628.727591 0.000003 BFGS: 9976 20:21:45 -628.727591 0.000002 BFGS: 9977 20:21:46 -628.727591 0.000002 BFGS: 9978 20:21:47 -628.727591 0.000002 BFGS: 9979 20:21:47 -628.727591 0.000002 BFGS: 9980 20:21:48 -628.727591 0.000002 BFGS: 9981 20:21:49 -628.727591 0.000002 BFGS: 9982 20:21:50 -628.727591 0.000002 BFGS: 9983 20:21:51 -628.727591 0.000003 BFGS: 9984 20:21:52 -628.727591 0.000002 BFGS: 9985 20:21:53 -628.727591 0.000003 BFGS: 9986 20:21:54 -628.727591 0.000002 BFGS: 9987 20:21:55 -628.727591 0.000003 BFGS: 9988 20:21:56 -628.727591 0.000002 BFGS: 9989 20:21:57 -628.727591 0.000002 BFGS: 9990 20:21:58 -628.727591 0.000002 BFGS: 9991 20:21:58 -628.727591 0.000003 BFGS: 9992 20:21:59 -628.727591 0.000002 BFGS: 9993 20:22:00 -628.727591 0.000003 BFGS: 9994 20:22:00 -628.727591 0.000002 BFGS: 9995 20:22:01 -628.727591 0.000002 BFGS: 9996 20:22:02 -628.727591 0.000002 BFGS: 9997 20:22:03 -628.727591 0.000003 BFGS: 9998 20:22:06 -628.727591 0.000002 BFGS: 9999 20:22:08 -628.727591 0.000002 BFGS: 10000 20:22:09 -628.727591 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2209657374440855e-06 eV/Angstrom Maximum stress component: 2.7568050446132196e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.22068843e-02 0.00000000e+00 0.00000000e+00] [9.07793116e-01 0.00000000e+00 3.96288824e-34] [5.92206884e-01 5.00000000e-01 0.00000000e+00] [4.07793116e-01 5.00000000e-01 3.04475752e-34] [3.18375614e-01 0.00000000e+00 0.00000000e+00] [6.81624386e-01 0.00000000e+00 2.54731685e-35] [8.18375614e-01 5.00000000e-01 0.00000000e+00] [1.81624386e-01 5.00000000e-01 2.21982946e-35] [1.74337224e-16 1.84668286e-01 5.00000000e-01] [1.74337224e-16 8.15331714e-01 5.00000000e-01] [5.00000000e-01 6.84668286e-01 5.00000000e-01] [5.00000000e-01 3.15331714e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.71070761e-01] [7.50000000e-01 7.50000000e-01 4.71070761e-01] [7.50000000e-01 2.50000000e-01 5.28929239e-01] [2.50000000e-01 7.50000000e-01 5.28929239e-01] [6.82471367e-01 8.36518945e-01 9.65372601e-02] [3.17528633e-01 1.63481055e-01 9.65372601e-02] [3.17528633e-01 8.36518945e-01 9.03462740e-01] [6.82471367e-01 1.63481055e-01 9.03462740e-01] [1.82471367e-01 3.36518945e-01 9.65372601e-02] [8.17528633e-01 6.63481055e-01 9.65372601e-02] [8.17528633e-01 3.36518945e-01 9.03462740e-01] [1.82471367e-01 6.63481055e-01 9.03462740e-01] [7.02861236e-01 8.94209723e-01 5.95592188e-01] [2.97138764e-01 1.05790277e-01 5.95592188e-01] [2.97138764e-01 8.94209723e-01 4.04407812e-01] [7.02861236e-01 1.05790277e-01 4.04407812e-01] [2.02861236e-01 3.94209723e-01 5.95592188e-01] [7.97138764e-01 6.05790277e-01 5.95592188e-01] [7.97138764e-01 3.94209723e-01 4.04407812e-01] [2.02861236e-01 6.05790277e-01 4.04407812e-01] [6.16377485e-01 7.67218617e-01 5.04638250e-01] [3.83622515e-01 2.32781383e-01 5.04638250e-01] [3.83622515e-01 7.67218617e-01 4.95361750e-01] [6.16377485e-01 2.32781383e-01 4.95361750e-01] [1.16377485e-01 2.67218617e-01 5.04638250e-01] [8.83622515e-01 7.32781383e-01 5.04638250e-01] [8.83622515e-01 2.67218617e-01 4.95361750e-01] [1.16377485e-01 7.32781383e-01 4.95361750e-01] [5.88345154e-01 6.61299195e-01 1.03565574e-01] [4.11654846e-01 3.38700805e-01 1.03565574e-01] [4.11654846e-01 6.61299195e-01 8.96434426e-01] [5.88345154e-01 3.38700805e-01 8.96434426e-01] [8.83451537e-02 1.61299195e-01 1.03565574e-01] [9.11654846e-01 8.38700805e-01 1.03565574e-01] [9.11654846e-01 1.61299195e-01 8.96434426e-01] [8.83451537e-02 8.38700805e-01 8.96434426e-01] [6.15581104e-01 6.06590525e-01 6.01850121e-01] [3.84418896e-01 3.93409475e-01 6.01850121e-01] [3.84418896e-01 6.06590525e-01 3.98149879e-01] [6.15581104e-01 3.93409475e-01 3.98149879e-01] [1.15581104e-01 1.06590525e-01 6.01850121e-01] [8.84418896e-01 8.93409475e-01 6.01850121e-01] [8.84418896e-01 1.06590525e-01 3.98149879e-01] [1.15581104e-01 8.93409475e-01 3.98149879e-01] [2.05450276e-01 9.07655049e-02 9.95503562e-01] [7.94549724e-01 9.09234495e-01 9.95503562e-01] [7.94549724e-01 9.07655049e-02 4.49643796e-03] [2.05450276e-01 9.09234495e-01 4.49643796e-03] [7.05450276e-01 5.90765505e-01 9.95503562e-01] [2.94549724e-01 4.09234495e-01 9.95503562e-01] [2.94549724e-01 5.90765505e-01 4.49643796e-03] [7.05450276e-01 4.09234495e-01 4.49643796e-03] [6.87025953e-01 8.12207319e-01 4.16554495e-01] [3.12974047e-01 1.87792681e-01 4.16554495e-01] [3.12974047e-01 8.12207319e-01 5.83445505e-01] [6.87025953e-01 1.87792681e-01 5.83445505e-01] [1.87025953e-01 3.12207319e-01 4.16554495e-01] [8.12974047e-01 6.87792681e-01 4.16554495e-01] [8.12974047e-01 3.12207319e-01 5.83445505e-01] [1.87025953e-01 6.87792681e-01 5.83445505e-01] [5.80266621e-01 6.79887216e-01 4.25369427e-01] [4.19733379e-01 3.20112784e-01 4.25369427e-01] [4.19733379e-01 6.79887216e-01 5.74630573e-01] [5.80266621e-01 3.20112784e-01 5.74630573e-01] [8.02666210e-02 1.79887216e-01 4.25369427e-01] [9.19733379e-01 8.20112784e-01 4.25369427e-01] [9.19733379e-01 1.79887216e-01 5.74630573e-01] [8.02666210e-02 8.20112784e-01 5.74630573e-01] [1.24870647e-01 8.96199365e-02 9.25199304e-01] [8.75129353e-01 9.10380064e-01 9.25199304e-01] [8.75129353e-01 8.96199365e-02 7.48006955e-02] [1.24870647e-01 9.10380064e-01 7.48006955e-02] [6.24870647e-01 5.89619936e-01 9.25199304e-01] [3.75129353e-01 4.10380064e-01 9.25199304e-01] [3.75129353e-01 5.89619936e-01 7.48006955e-02] [6.24870647e-01 4.10380064e-01 7.48006955e-02] [2.85463917e-01 8.87926242e-02 9.16612170e-01] [7.14536083e-01 9.11207376e-01 9.16612170e-01] [7.14536083e-01 8.87926242e-02 8.33878299e-02] [2.85463917e-01 9.11207376e-01 8.33878299e-02] [7.85463917e-01 5.88792624e-01 9.16612170e-01] [2.14536083e-01 4.11207376e-01 9.16612170e-01] [2.14536083e-01 5.88792624e-01 8.33878299e-02] [7.85463917e-01 4.11207376e-01 8.33878299e-02]] cellpar = Cell([19.444633173816523, 16.03205593681551, 4.886282621451186]) forces = [[ 2.88810762e-07 0.00000000e+00 0.00000000e+00] [-2.88810762e-07 0.00000000e+00 0.00000000e+00] [ 2.88810762e-07 0.00000000e+00 0.00000000e+00] [-2.88810762e-07 0.00000000e+00 0.00000000e+00] [ 7.73459229e-07 0.00000000e+00 0.00000000e+00] [-7.73459229e-07 0.00000000e+00 0.00000000e+00] [ 7.73459229e-07 0.00000000e+00 0.00000000e+00] [-7.73459229e-07 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -5.65111305e-07 0.00000000e+00] [ 0.00000000e+00 5.65111305e-07 0.00000000e+00] [ 0.00000000e+00 -5.65111305e-07 0.00000000e+00] [ 0.00000000e+00 5.65111305e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 2.11912171e-07] [-6.43368943e-23 -5.30456234e-23 2.11912171e-07] [-3.21684472e-23 2.65228117e-23 -2.11912171e-07] [ 3.21684472e-23 -2.65228117e-23 -2.11912171e-07] [ 1.22898061e-06 2.37203808e-07 1.92996480e-07] [-1.22898061e-06 -2.37203808e-07 1.92996480e-07] [-1.22898061e-06 2.37203808e-07 -1.92996480e-07] [ 1.22898061e-06 -2.37203808e-07 -1.92996480e-07] [ 1.22898061e-06 2.37203808e-07 1.92996480e-07] [-1.22898061e-06 -2.37203808e-07 1.92996480e-07] [-1.22898061e-06 2.37203808e-07 -1.92996480e-07] [ 1.22898061e-06 -2.37203808e-07 -1.92996480e-07] [ 8.96607418e-07 3.29370637e-08 -6.20195319e-07] [-8.96607418e-07 -3.29370637e-08 -6.20195319e-07] [-8.96607418e-07 3.29370637e-08 6.20195319e-07] [ 8.96607418e-07 -3.29370637e-08 6.20195319e-07] [ 8.96607418e-07 3.29370637e-08 -6.20195319e-07] [-8.96607418e-07 -3.29370637e-08 -6.20195319e-07] [-8.96607418e-07 3.29370637e-08 6.20195319e-07] [ 8.96607418e-07 -3.29370637e-08 6.20195319e-07] [ 5.82736600e-07 -4.44020595e-07 5.58128943e-07] [-5.82736600e-07 4.44020595e-07 5.58128943e-07] [-5.82736600e-07 -4.44020595e-07 -5.58128943e-07] [ 5.82736600e-07 4.44020595e-07 -5.58128943e-07] [ 5.82736600e-07 -4.44020595e-07 5.58128943e-07] [-5.82736600e-07 4.44020595e-07 5.58128943e-07] [-5.82736600e-07 -4.44020595e-07 -5.58128943e-07] [ 5.82736600e-07 4.44020595e-07 -5.58128943e-07] [ 4.49450610e-07 -4.55949342e-07 -3.60361550e-08] [-4.49450610e-07 4.55949342e-07 -3.60361550e-08] [-4.49450610e-07 -4.55949342e-07 3.60361550e-08] [ 4.49450610e-07 4.55949342e-07 3.60361550e-08] [ 4.49450610e-07 -4.55949342e-07 -3.60361550e-08] [-4.49450610e-07 4.55949342e-07 -3.60361550e-08] [-4.49450610e-07 -4.55949342e-07 3.60361550e-08] [ 4.49450610e-07 4.55949342e-07 3.60361550e-08] [ 4.18777693e-07 -4.50573019e-07 -8.62588197e-08] [-4.18777693e-07 4.50573019e-07 -8.62588197e-08] [-4.18777693e-07 -4.50573019e-07 8.62588197e-08] [ 4.18777693e-07 4.50573019e-07 8.62588197e-08] [ 4.18777693e-07 -4.50573019e-07 -8.62588197e-08] [-4.18777693e-07 4.50573019e-07 -8.62588197e-08] [-4.18777693e-07 -4.50573019e-07 8.62588197e-08] [ 4.18777693e-07 4.50573019e-07 8.62588197e-08] [-4.89472841e-07 -9.62391229e-07 -6.74397311e-07] [ 4.89472841e-07 9.62391229e-07 -6.74397311e-07] [ 4.89472841e-07 -9.62391229e-07 6.74397311e-07] [-4.89472841e-07 9.62391229e-07 6.74397311e-07] [-4.89472841e-07 -9.62391229e-07 -6.74397311e-07] [ 4.89472841e-07 9.62391229e-07 -6.74397311e-07] [ 4.89472841e-07 -9.62391229e-07 6.74397311e-07] [-4.89472841e-07 9.62391229e-07 6.74397311e-07] [ 1.56581252e-08 9.39348822e-07 -1.14932457e-06] [-1.56581252e-08 -9.39348822e-07 -1.14932457e-06] [-1.56581252e-08 9.39348822e-07 1.14932457e-06] [ 1.56581252e-08 -9.39348822e-07 1.14932457e-06] [ 1.56581252e-08 9.39348822e-07 -1.14932457e-06] [-1.56581252e-08 -9.39348822e-07 -1.14932457e-06] [-1.56581252e-08 9.39348822e-07 1.14932457e-06] [ 1.56581252e-08 -9.39348822e-07 1.14932457e-06] [-7.63045098e-07 5.84219077e-07 -1.19320995e-06] [ 7.63045098e-07 -5.84219077e-07 -1.19320995e-06] [ 7.63045098e-07 5.84219077e-07 1.19320995e-06] [-7.63045098e-07 -5.84219077e-07 1.19320995e-06] [-7.63045098e-07 5.84219077e-07 -1.19320995e-06] [ 7.63045098e-07 -5.84219077e-07 -1.19320995e-06] [ 7.63045098e-07 5.84219077e-07 1.19320995e-06] [-7.63045098e-07 -5.84219077e-07 1.19320995e-06] [-3.31486685e-07 5.46428415e-07 6.12918016e-08] [ 3.31486685e-07 -5.46428415e-07 6.12918016e-08] [ 3.31486685e-07 5.46428415e-07 -6.12918016e-08] [-3.31486685e-07 -5.46428415e-07 -6.12918016e-08] [-3.31486685e-07 5.46428415e-07 6.12918016e-08] [ 3.31486685e-07 -5.46428415e-07 6.12918016e-08] [ 3.31486685e-07 5.46428415e-07 -6.12918016e-08] [-3.31486685e-07 -5.46428415e-07 -6.12918016e-08] [ 6.78262196e-07 9.80584714e-07 2.22096574e-06] [-6.78262196e-07 -9.80584714e-07 2.22096574e-06] [-6.78262196e-07 9.80584714e-07 -2.22096574e-06] [ 6.78262196e-07 -9.80584714e-07 -2.22096574e-06] [ 6.78262196e-07 9.80584714e-07 2.22096574e-06] [-6.78262196e-07 -9.80584714e-07 2.22096574e-06] [-6.78262196e-07 9.80584714e-07 -2.22096574e-06] [ 6.78262196e-07 -9.80584714e-07 -2.22096574e-06]] stress = [-2.75680504e-08 -7.32630872e-09 7.67180282e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.453239116941428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0