element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 16:10:26 -1094.755764 1.794448 BFGS: 1 16:10:26 -1094.676350 3.356538 BFGS: 2 16:10:28 -1095.087679 1.242244 BFGS: 3 16:10:30 -1095.463528 0.889303 BFGS: 4 16:10:31 -1095.600903 0.331225 BFGS: 5 16:10:33 -1095.753914 0.257233 BFGS: 6 16:10:34 -1095.795055 0.211987 BFGS: 7 16:10:36 -1095.831698 0.207262 BFGS: 8 16:10:39 -1095.939498 0.228851 BFGS: 9 16:10:41 -1095.990280 0.254521 BFGS: 10 16:10:43 -1096.024881 0.258848 BFGS: 11 16:10:44 -1096.072400 0.298250 BFGS: 12 16:10:46 -1096.102684 0.334683 BFGS: 13 16:10:47 -1096.158250 0.381050 BFGS: 14 16:10:48 -1096.194635 0.386021 BFGS: 15 16:10:48 -1096.221312 0.385323 BFGS: 16 16:10:49 -1096.246275 0.371416 BFGS: 17 16:10:50 -1096.278113 0.366226 BFGS: 18 16:10:51 -1096.307629 0.366343 BFGS: 19 16:10:53 -1096.337051 0.366631 BFGS: 20 16:10:54 -1096.366636 0.367011 BFGS: 21 16:10:56 -1096.395977 0.366905 BFGS: 22 16:10:58 -1096.424813 0.372485 BFGS: 23 16:10:59 -1096.449874 0.377029 BFGS: 24 16:11:00 -1096.475199 0.377809 BFGS: 25 16:11:01 -1096.500611 0.379346 BFGS: 26 16:11:03 -1096.526139 0.380909 BFGS: 27 16:11:04 -1096.551591 0.382195 BFGS: 28 16:11:06 -1096.577002 0.383484 BFGS: 29 16:11:07 -1096.602286 0.383850 BFGS: 30 16:11:08 -1096.627524 0.387419 BFGS: 31 16:11:09 -1096.652456 0.385083 BFGS: 32 16:11:09 -1096.677411 0.387408 BFGS: 33 16:11:10 -1096.702199 0.393117 BFGS: 34 16:11:11 -1096.726709 0.385865 BFGS: 35 16:11:13 -1096.751463 0.389537 BFGS: 36 16:11:14 -1096.776141 0.392988 BFGS: 37 16:11:15 -1096.800796 0.395878 BFGS: 38 16:11:16 -1096.825334 0.398577 BFGS: 39 16:11:17 -1096.849832 0.400870 BFGS: 40 16:11:18 -1096.874289 0.402690 BFGS: 41 16:11:20 -1096.898729 0.403596 BFGS: 42 16:11:21 -1096.923044 0.400458 BFGS: 43 16:11:22 -1096.947560 0.401065 BFGS: 44 16:11:24 -1096.971920 0.400979 BFGS: 45 16:11:25 -1096.996013 0.398020 BFGS: 46 16:11:27 -1097.020094 0.402614 BFGS: 47 16:11:29 -1097.044250 0.405444 BFGS: 48 16:11:30 -1097.068190 0.402704 BFGS: 49 16:11:31 -1097.092048 0.406255 BFGS: 50 16:11:32 -1097.116010 0.408077 BFGS: 51 16:11:32 -1097.139945 0.410568 BFGS: 52 16:11:33 -1097.164007 0.411848 BFGS: 53 16:11:34 -1097.188131 0.412794 BFGS: 54 16:11:34 -1097.212485 0.413850 BFGS: 55 16:11:35 -1097.236792 0.414282 BFGS: 56 16:11:36 -1097.261222 0.416608 BFGS: 57 16:11:38 -1097.285352 0.418047 BFGS: 58 16:11:39 -1097.309900 0.416414 BFGS: 59 16:11:40 -1097.334504 0.414018 BFGS: 60 16:11:40 -1097.359136 0.411291 BFGS: 61 16:11:41 -1097.383776 0.408301 BFGS: 62 16:11:42 -1097.408410 0.405186 BFGS: 63 16:11:43 -1097.432958 0.401214 BFGS: 64 16:11:43 -1097.457596 0.396805 BFGS: 65 16:11:44 -1097.483424 0.391581 BFGS: 66 16:11:45 -1097.525798 0.383651 BFGS: 67 16:11:46 -1097.556814 0.383172 BFGS: 68 16:11:47 -1097.592053 0.381244 BFGS: 69 16:11:48 -1097.630489 0.400719 BFGS: 70 16:11:49 -1097.670028 0.428760 BFGS: 71 16:11:50 -1097.704039 0.449488 BFGS: 72 16:11:52 -1097.753315 0.464576 BFGS: 73 16:11:53 -1097.793558 0.484689 BFGS: 74 16:11:54 -1097.840345 0.484883 BFGS: 75 16:11:56 -1097.876262 0.484764 BFGS: 76 16:11:57 -1097.915849 0.456694 BFGS: 77 16:11:58 -1097.950619 0.442836 BFGS: 78 16:12:00 -1097.986007 0.437613 BFGS: 79 16:12:01 -1098.019642 0.428268 BFGS: 80 16:12:02 -1098.052722 0.418809 BFGS: 81 16:12:03 -1098.084986 0.415769 BFGS: 82 16:12:04 -1098.116707 0.449551 BFGS: 83 16:12:04 -1098.147763 0.423398 BFGS: 84 16:12:05 -1098.179407 0.393544 BFGS: 85 16:12:06 -1098.210698 0.366204 BFGS: 86 16:12:07 -1098.242267 0.339488 BFGS: 87 16:12:07 -1098.274766 0.312956 BFGS: 88 16:12:08 -1098.305891 0.290584 BFGS: 89 16:12:09 -1098.336540 0.283662 BFGS: 90 16:12:10 -1098.366498 0.282593 BFGS: 91 16:12:10 -1098.395867 0.281599 BFGS: 92 16:12:11 -1098.424597 0.280434 BFGS: 93 16:12:12 -1098.452729 0.279263 BFGS: 94 16:12:12 -1098.480233 0.277871 BFGS: 95 16:12:13 -1098.507143 0.276432 BFGS: 96 16:12:14 -1098.533443 0.274774 BFGS: 97 16:12:15 -1098.559545 0.273097 BFGS: 98 16:12:15 -1098.584939 0.271012 BFGS: 99 16:12:16 -1098.610427 0.268881 BFGS: 100 16:12:17 -1098.636636 0.266227 BFGS: 101 16:12:18 -1098.661397 0.265512 BFGS: 102 16:12:19 -1098.685852 0.263371 BFGS: 103 16:12:20 -1098.708964 0.258756 BFGS: 104 16:12:20 -1098.731982 0.256172 BFGS: 105 16:12:21 -1098.753796 0.254268 BFGS: 106 16:12:22 -1098.775482 0.251558 BFGS: 107 16:12:23 -1098.796278 0.249518 BFGS: 108 16:12:23 -1098.816884 0.246592 BFGS: 109 16:12:24 -1098.836717 0.244555 BFGS: 110 16:12:25 -1098.856376 0.241450 BFGS: 111 16:12:26 -1098.875290 0.239605 BFGS: 112 16:12:28 -1098.894104 0.236317 BFGS: 113 16:12:30 -1098.912137 0.234816 BFGS: 114 16:12:31 -1098.930150 0.231315 BFGS: 115 16:12:32 -1098.947317 0.229995 BFGS: 116 16:12:32 -1098.964446 0.226291 BFGS: 117 16:12:33 -1098.980706 0.224511 BFGS: 118 16:12:34 -1098.996793 0.220705 BFGS: 119 16:12:35 -1099.012117 0.218205 BFGS: 120 16:12:36 -1099.027203 0.214799 BFGS: 121 16:12:37 -1099.041702 0.211981 BFGS: 122 16:12:40 -1099.055953 0.209419 BFGS: 123 16:12:41 -1099.069715 0.206017 BFGS: 124 16:12:43 -1099.083213 0.204439 BFGS: 125 16:12:44 -1099.096277 0.199735 BFGS: 126 16:12:46 -1099.109075 0.199029 BFGS: 127 16:12:47 -1099.121499 0.193376 BFGS: 128 16:12:49 -1099.133680 0.192114 BFGS: 129 16:12:51 -1099.145547 0.186475 BFGS: 130 16:12:52 -1099.157237 0.183739 BFGS: 131 16:12:53 -1099.168638 0.177813 BFGS: 132 16:12:54 -1099.180003 0.173351 BFGS: 133 16:12:55 -1099.191268 0.172491 BFGS: 134 16:12:56 -1099.202011 0.171226 BFGS: 135 16:12:57 -1099.213379 0.173265 BFGS: 136 16:12:58 -1099.224843 0.178932 BFGS: 137 16:12:59 -1099.236260 0.188908 BFGS: 138 16:13:00 -1099.247677 0.200731 BFGS: 139 16:13:01 -1099.259134 0.210277 BFGS: 140 16:13:02 -1099.270490 0.221094 BFGS: 141 16:13:02 -1099.282012 0.230187 BFGS: 142 16:13:03 -1099.293363 0.239838 BFGS: 143 16:13:04 -1099.304957 0.248583 BFGS: 144 16:13:05 -1099.316398 0.256994 BFGS: 145 16:13:06 -1099.328174 0.264823 BFGS: 146 16:13:06 -1099.339924 0.271315 BFGS: 147 16:13:07 -1099.352242 0.276856 BFGS: 148 16:13:09 -1099.364765 0.279755 BFGS: 149 16:13:10 -1099.378176 0.280980 BFGS: 150 16:13:10 -1099.391886 0.278154 BFGS: 151 16:13:11 -1099.406630 0.273126 BFGS: 152 16:13:12 -1099.421310 0.262810 BFGS: 153 16:13:13 -1099.436882 0.260484 BFGS: 154 16:13:14 -1099.451700 0.288343 BFGS: 155 16:13:14 -1099.466999 0.280614 BFGS: 156 16:13:15 -1099.480989 0.297495 BFGS: 157 16:13:16 -1099.494804 0.279278 BFGS: 158 16:13:17 -1099.506986 0.286553 BFGS: 159 16:13:17 -1099.518427 0.262603 BFGS: 160 16:13:18 -1099.528161 0.263818 BFGS: 161 16:13:19 -1099.537289 0.235238 BFGS: 162 16:13:19 -1099.545513 0.233524 BFGS: 163 16:13:20 -1099.556293 0.204301 BFGS: 164 16:13:21 -1099.565834 0.181033 BFGS: 165 16:13:21 -1099.578260 0.211299 BFGS: 166 16:13:22 -1099.590166 0.184921 BFGS: 167 16:13:23 -1099.597780 0.223300 BFGS: 168 16:13:24 -1099.602564 0.192801 BFGS: 169 16:13:24 -1099.609392 0.193506 BFGS: 170 16:13:25 -1099.616541 0.189553 BFGS: 171 16:13:26 -1099.622677 0.176443 BFGS: 172 16:13:26 -1099.628262 0.164320 BFGS: 173 16:13:27 -1099.633615 0.147438 BFGS: 174 16:13:27 -1099.638745 0.131220 BFGS: 175 16:13:29 -1099.643886 0.173017 BFGS: 176 16:13:30 -1099.648353 0.174498 BFGS: 177 16:13:31 -1099.653452 0.171630 BFGS: 178 16:13:31 -1099.658979 0.165624 BFGS: 179 16:13:32 -1099.664896 0.157579 BFGS: 180 16:13:33 -1099.671068 0.147539 BFGS: 181 16:13:33 -1099.677459 0.136360 BFGS: 182 16:13:34 -1099.683940 0.124415 BFGS: 183 16:13:35 -1099.690512 0.146083 BFGS: 184 16:13:35 -1099.697040 0.163481 BFGS: 185 16:13:36 -1099.703591 0.174084 BFGS: 186 16:13:36 -1099.710043 0.180479 BFGS: 187 16:13:37 -1099.716559 0.189821 BFGS: 188 16:13:37 -1099.723066 0.200919 BFGS: 189 16:13:38 -1099.729844 0.201024 BFGS: 190 16:13:39 -1099.736850 0.199712 BFGS: 191 16:13:39 -1099.744433 0.187087 BFGS: 192 16:13:40 -1099.752558 0.174467 BFGS: 193 16:13:40 -1099.759185 0.157683 BFGS: 194 16:13:41 -1099.766967 0.147850 BFGS: 195 16:13:42 -1099.775522 0.143583 BFGS: 196 16:13:43 -1099.784605 0.142090 BFGS: 197 16:13:44 -1099.793937 0.142757 BFGS: 198 16:13:44 -1099.803337 0.144834 BFGS: 199 16:13:45 -1099.812708 0.143525 BFGS: 200 16:13:46 -1099.822049 0.145159 BFGS: 201 16:13:48 -1099.831358 0.146942 BFGS: 202 16:13:49 -1099.840662 0.149304 BFGS: 203 16:13:50 -1099.849969 0.152385 BFGS: 204 16:13:51 -1099.859289 0.156502 BFGS: 205 16:13:52 -1099.868611 0.161811 BFGS: 206 16:13:53 -1099.877916 0.168492 BFGS: 207 16:13:54 -1099.887168 0.176668 BFGS: 208 16:13:56 -1099.896316 0.186473 BFGS: 209 16:13:57 -1099.905295 0.198057 BFGS: 210 16:13:57 -1099.914643 0.211648 BFGS: 211 16:13:58 -1099.921315 0.222089 BFGS: 212 16:13:59 -1099.930703 0.245504 BFGS: 213 16:14:00 -1099.938185 0.263545 BFGS: 214 16:14:01 -1099.945880 0.283004 BFGS: 215 16:14:01 -1099.953184 0.286047 BFGS: 216 16:14:02 -1099.964985 0.272361 BFGS: 217 16:14:03 -1099.972666 0.256857 BFGS: 218 16:14:04 -1099.978822 0.230408 BFGS: 219 16:14:04 -1099.988543 0.172303 BFGS: 220 16:14:05 -1099.993889 0.145358 BFGS: 221 16:14:06 -1099.998585 0.126415 BFGS: 222 16:14:06 -1100.000317 0.131201 BFGS: 223 16:14:07 -1100.002486 0.145424 BFGS: 224 16:14:08 -1100.001693 0.193919 BFGS: 225 16:14:08 -1100.006657 0.179599 BFGS: 226 16:14:09 -1100.009893 0.166186 BFGS: 227 16:14:10 -1100.013746 0.151554 BFGS: 228 16:14:11 -1100.015445 0.139561 BFGS: 229 16:14:11 -1100.018475 0.122278 BFGS: 230 16:14:12 -1100.020843 0.089314 BFGS: 231 16:14:13 -1100.023608 0.061179 BFGS: 232 16:14:13 -1100.025288 0.058468 BFGS: 233 16:14:14 -1100.026886 0.058304 BFGS: 234 16:14:15 -1100.028240 0.056047 BFGS: 235 16:14:15 -1100.029950 0.055132 BFGS: 236 16:14:16 -1100.031865 0.053426 BFGS: 237 16:14:17 -1100.034010 0.055577 BFGS: 238 16:14:18 -1100.036289 0.055946 BFGS: 239 16:14:18 -1100.038738 0.055636 BFGS: 240 16:14:19 -1100.041521 0.069595 BFGS: 241 16:14:20 -1100.044545 0.113960 BFGS: 242 16:14:21 -1100.047353 0.147331 BFGS: 243 16:14:21 -1100.049410 0.152785 BFGS: 244 16:14:22 -1100.050933 0.137465 BFGS: 245 16:14:23 -1100.052746 0.143471 BFGS: 246 16:14:24 -1100.054995 0.283743 BFGS: 247 16:14:25 -1100.035475 1.711703 BFGS: 248 16:14:25 -1100.059730 0.199124 BFGS: 249 16:14:26 -1100.062130 0.202059 BFGS: 250 16:14:27 -1100.071855 0.242865 BFGS: 251 16:14:27 -1100.077309 0.163778 BFGS: 252 16:14:28 -1100.078530 0.116842 BFGS: 253 16:14:29 -1100.080171 0.086298 BFGS: 254 16:14:29 -1100.083665 0.069919 BFGS: 255 16:14:30 -1100.085993 0.060360 BFGS: 256 16:14:31 -1100.087373 0.061092 BFGS: 257 16:14:32 -1100.091276 0.104955 BFGS: 258 16:14:32 -1100.092859 0.081504 BFGS: 259 16:14:33 -1100.097163 0.049268 BFGS: 260 16:14:34 -1100.099881 0.068669 BFGS: 261 16:14:35 -1100.103941 0.064530 BFGS: 262 16:14:35 -1100.106766 0.062696 BFGS: 263 16:14:36 -1100.109746 0.058877 BFGS: 264 16:14:37 -1100.112625 0.073597 BFGS: 265 16:14:37 -1100.115530 0.089510 BFGS: 266 16:14:38 -1100.118575 0.091358 BFGS: 267 16:14:39 -1100.121683 0.078496 BFGS: 268 16:14:40 -1100.124881 0.055151 BFGS: 269 16:14:40 -1100.127977 0.049811 BFGS: 270 16:14:41 -1100.130922 0.054618 BFGS: 271 16:14:42 -1100.133680 0.073805 BFGS: 272 16:14:42 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16:27:03 -1100.161190 0.000000 BFGS: 1502 16:27:03 -1100.161190 0.000000 BFGS: 1503 16:27:03 -1100.161190 0.000000 BFGS: 1504 16:27:04 -1100.161190 0.000000 BFGS: 1505 16:27:04 -1100.161190 0.000000 BFGS: 1506 16:27:04 -1100.161190 0.000000 BFGS: 1507 16:27:05 -1100.161190 0.000000 BFGS: 1508 16:27:05 -1100.161190 0.000000 BFGS: 1509 16:27:06 -1100.161190 0.000000 BFGS: 1510 16:27:06 -1100.161190 0.000000 BFGS: 1511 16:27:07 -1100.161190 0.000000 BFGS: 1512 16:27:07 -1100.161190 0.000000 BFGS: 1513 16:27:07 -1100.161190 0.000000 BFGS: 1514 16:27:07 -1100.161190 0.000000 BFGS: 1515 16:27:08 -1100.161190 0.000000 BFGS: 1516 16:27:08 -1100.161190 0.000000 BFGS: 1517 16:27:09 -1100.161190 0.000000 BFGS: 1518 16:27:09 -1100.161190 0.000000 BFGS: 1519 16:27:10 -1100.161190 0.000000 BFGS: 1520 16:27:10 -1100.161190 0.000000 BFGS: 1521 16:27:10 -1100.161190 0.000000 BFGS: 1522 16:27:10 -1100.161190 0.000000 BFGS: 1523 16:27:11 -1100.161190 0.000000 BFGS: 1524 16:27:11 -1100.161190 0.000000 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16:27:33 -1100.161190 0.000000 BFGS: 1597 16:27:33 -1100.161190 0.000000 BFGS: 1598 16:27:33 -1100.161190 0.000000 BFGS: 1599 16:27:33 -1100.161190 0.000000 BFGS: 1600 16:27:33 -1100.161190 0.000000 BFGS: 1601 16:27:34 -1100.161190 0.000000 BFGS: 1602 16:27:34 -1100.161190 0.000000 BFGS: 1603 16:27:34 -1100.161190 0.000000 BFGS: 1604 16:27:34 -1100.161190 0.000000 BFGS: 1605 16:27:35 -1100.161190 0.000000 BFGS: 1606 16:27:35 -1100.161190 0.000000 BFGS: 1607 16:27:35 -1100.161190 0.000000 BFGS: 1608 16:27:35 -1100.161190 0.000000 BFGS: 1609 16:27:36 -1100.161190 0.000000 BFGS: 1610 16:27:36 -1100.161190 0.000000 BFGS: 1611 16:27:37 -1100.161190 0.000000 BFGS: 1612 16:27:37 -1100.161190 0.000000 BFGS: 1613 16:27:38 -1100.161190 0.000000 BFGS: 1614 16:27:38 -1100.161190 0.000000 BFGS: 1615 16:27:38 -1100.161190 0.000000 BFGS: 1616 16:27:38 -1100.161190 0.000000 BFGS: 1617 16:27:39 -1100.161190 0.000000 BFGS: 1618 16:27:39 -1100.161190 0.000000 BFGS: 1619 16:27:40 -1100.161190 0.000000 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0.000000 BFGS: 1644 16:27:50 -1100.161190 0.000000 BFGS: 1645 16:27:50 -1100.161190 0.000000 BFGS: 1646 16:27:50 -1100.161190 0.000000 BFGS: 1647 16:27:51 -1100.161190 0.000000 BFGS: 1648 16:27:51 -1100.161190 0.000000 BFGS: 1649 16:27:52 -1100.161190 0.000000 BFGS: 1650 16:27:52 -1100.161190 0.000000 BFGS: 1651 16:27:53 -1100.161190 0.000000 BFGS: 1652 16:27:53 -1100.161190 0.000000 BFGS: 1653 16:27:53 -1100.161190 0.000000 BFGS: 1654 16:27:53 -1100.161190 0.000000 BFGS: 1655 16:27:54 -1100.161190 0.000000 BFGS: 1656 16:27:54 -1100.161190 0.000000 Minimization converged after 1656 steps. Maximum force component: 9.29083228490082e-09 eV/Angstrom Maximum stress component: 3.02652591462074e-11 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', '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', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [9.19846835e-01 0.00000000e+00 5.95521324e-01] [8.01531650e-02 4.62961404e-33 4.04478676e-01] [4.19846835e-01 5.00000000e-01 5.95521324e-01] [5.80153165e-01 5.00000000e-01 4.04478676e-01] [2.37885596e-01 0.00000000e+00 3.55866975e-01] [7.62114404e-01 1.19598363e-32 6.44133025e-01] [7.37885596e-01 5.00000000e-01 3.55866975e-01] [2.62114404e-01 5.00000000e-01 6.44133025e-01] [6.57553639e-01 7.71602340e-34 7.13156517e-01] [3.42446361e-01 2.12190644e-33 2.86843483e-01] [1.57553639e-01 5.00000000e-01 7.13156517e-01] [8.42446361e-01 5.00000000e-01 2.86843483e-01] [1.71123486e-01 9.25922808e-33 8.36710251e-01] [8.28876514e-01 6.75152048e-33 1.63289749e-01] [6.71123486e-01 5.00000000e-01 8.36710251e-01] [3.28876514e-01 5.00000000e-01 1.63289749e-01] [3.98911231e-01 1.69752515e-32 6.78148479e-01] [6.01088769e-01 4.24381287e-33 3.21851521e-01] [8.98911231e-01 5.00000000e-01 6.78148479e-01] [1.01088769e-01 5.00000000e-01 3.21851521e-01] [8.69197275e-01 7.04087135e-33 8.21177277e-02] [1.30802725e-01 1.69752515e-32 9.17882272e-01] [3.69197275e-01 5.00000000e-01 8.21177277e-02] [6.30802725e-01 5.00000000e-01 9.17882272e-01] [9.34197109e-01 1.89042573e-32 4.79524931e-01] [6.58028909e-02 0.00000000e+00 5.20475069e-01] [4.34197109e-01 5.00000000e-01 4.79524931e-01] [5.65802891e-01 5.00000000e-01 5.20475069e-01] [1.30365429e-01 2.55756405e-01 2.89110049e-01] [8.69634571e-01 2.55756405e-01 7.10889951e-01] [6.30365429e-01 7.55756405e-01 2.89110049e-01] [3.69634571e-01 7.55756405e-01 7.10889951e-01] [8.69634571e-01 7.44243595e-01 7.10889951e-01] [1.30365429e-01 7.44243595e-01 2.89110049e-01] [3.69634571e-01 2.44243595e-01 7.10889951e-01] [6.30365429e-01 2.44243595e-01 2.89110049e-01] [5.65600494e-01 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3.11920817e-01 9.65339580e-01] [3.29398770e-01 3.11920817e-01 3.46604202e-02]] cellpar = Cell([[29.880483605283423, -7.928904916459792e-18, 0.5419086301991674], [-2.2456324519919673e-18, 7.987243559411087, -2.9960558327839295e-17], [-26.32224855859104, -3.566593646067463e-17, 11.190850265006462]]) forces = [[ 1.93098099e-24 -5.12393471e-43 3.50200244e-26] [-3.40207089e-25 -4.60971425e-43 1.44638350e-25] [ 1.38853415e-24 -3.12468668e-42 7.79223787e-25] [-7.90675716e-25 -4.20016487e-42 1.19212682e-24] [ 5.14662690e-09 1.02146614e-26 -3.07477332e-09] [-5.14662690e-09 -1.02146614e-26 3.07477332e-09] [ 5.14662690e-09 1.02146614e-26 -3.07477332e-09] [-5.14662690e-09 -1.02146614e-26 3.07477332e-09] [ 2.50613771e-09 6.20688825e-28 -3.06287328e-10] [-2.50613771e-09 -6.20688825e-28 3.06287328e-10] [ 2.50613771e-09 6.20688825e-28 -3.06287328e-10] [-2.50613771e-09 -6.20688825e-28 3.06287328e-10] [ 1.13049338e-09 7.76125173e-28 -2.73895148e-10] [-1.13049338e-09 -7.76125173e-28 2.73895148e-10] [ 1.13049338e-09 7.76125173e-28 -2.73895148e-10] [-1.13049338e-09 -7.76125173e-28 2.73895148e-10] [-4.27131712e-10 -2.63326545e-27 7.43661358e-10] [ 4.27131712e-10 2.63326545e-27 -7.43661358e-10] [-4.27131712e-10 -2.63326545e-27 7.43661358e-10] [ 4.27131712e-10 2.63326545e-27 -7.43661358e-10] [ 1.54429529e-10 7.15367827e-27 -1.96549029e-09] [-1.54429529e-10 -7.15367827e-27 1.96549029e-09] [ 1.54429529e-10 7.15367827e-27 -1.96549029e-09] [-1.54429529e-10 -7.15367827e-27 1.96549029e-09] [-4.76297333e-10 3.29565457e-27 -8.75675964e-10] [ 4.76297333e-10 -3.29565457e-27 8.75675964e-10] [-4.76297333e-10 3.29565457e-27 -8.75675964e-10] [ 4.76297333e-10 -3.29565457e-27 8.75675964e-10] [-2.52308069e-09 2.88654011e-26 -7.75949940e-09] [ 2.52308069e-09 -2.88654011e-26 7.75949940e-09] [-2.52308069e-09 2.88654011e-26 -7.75949940e-09] [ 2.52308069e-09 -2.88654011e-26 7.75949940e-09] [ 1.21735330e-09 2.93011254e-10 -1.38839129e-09] [-1.21735330e-09 2.93011254e-10 1.38839129e-09] [ 1.21735330e-09 2.93011254e-10 -1.38839129e-09] [-1.21735330e-09 2.93011254e-10 1.38839129e-09] [-1.21735330e-09 -2.93011254e-10 1.38839129e-09] [ 1.21735330e-09 -2.93011254e-10 -1.38839129e-09] [-1.21735330e-09 -2.93011254e-10 1.38839129e-09] [ 1.21735330e-09 -2.93011254e-10 -1.38839129e-09] [ 3.34691885e-12 6.45698055e-10 1.43607058e-09] [-3.34691885e-12 6.45698055e-10 -1.43607058e-09] [ 3.34691885e-12 6.45698055e-10 1.43607058e-09] [-3.34691885e-12 6.45698055e-10 -1.43607058e-09] [-3.34691885e-12 -6.45698055e-10 -1.43607058e-09] [ 3.34691885e-12 -6.45698055e-10 1.43607058e-09] [-3.34691885e-12 -6.45698055e-10 -1.43607058e-09] [ 3.34691885e-12 -6.45698055e-10 1.43607058e-09] [ 9.05091131e-10 -2.42290400e-09 -1.63562086e-09] [-9.05091131e-10 -2.42290400e-09 1.63562086e-09] [ 9.05091131e-10 -2.42290400e-09 -1.63562086e-09] [-9.05091131e-10 -2.42290400e-09 1.63562086e-09] [-9.05091131e-10 2.42290400e-09 1.63562086e-09] [ 9.05091131e-10 2.42290400e-09 -1.63562086e-09] [-9.05091131e-10 2.42290400e-09 1.63562086e-09] [ 9.05091131e-10 2.42290400e-09 -1.63562086e-09] [ 4.26950002e-10 2.17690918e-11 -1.00571299e-09] [-4.26950002e-10 2.17690918e-11 1.00571299e-09] [ 4.26950002e-10 2.17690918e-11 -1.00571299e-09] [-4.26950002e-10 2.17690918e-11 1.00571299e-09] [-4.26950002e-10 -2.17690918e-11 1.00571299e-09] [ 4.26950002e-10 -2.17690918e-11 -1.00571299e-09] [-4.26950002e-10 -2.17690918e-11 1.00571299e-09] [ 4.26950002e-10 -2.17690918e-11 -1.00571299e-09] [ 3.30129509e-09 6.68051787e-09 -2.14156148e-09] [-3.30129509e-09 6.68051787e-09 2.14156148e-09] [ 3.30129509e-09 6.68051787e-09 -2.14156148e-09] [-3.30129509e-09 6.68051787e-09 2.14156148e-09] [-3.30129509e-09 -6.68051787e-09 2.14156148e-09] [ 3.30129509e-09 -6.68051787e-09 -2.14156148e-09] [-3.30129509e-09 -6.68051787e-09 2.14156148e-09] [ 3.30129509e-09 -6.68051787e-09 -2.14156148e-09] [-1.36810349e-09 -6.87576855e-10 9.29083228e-09] [ 1.36810349e-09 -6.87576855e-10 -9.29083228e-09] [-1.36810349e-09 -6.87576855e-10 9.29083228e-09] [ 1.36810349e-09 -6.87576855e-10 -9.29083228e-09] [ 1.36810349e-09 6.87576855e-10 -9.29083228e-09] [-1.36810349e-09 6.87576855e-10 9.29083228e-09] [ 1.36810349e-09 6.87576855e-10 -9.29083228e-09] [-1.36810349e-09 6.87576855e-10 9.29083228e-09] [ 2.71684322e-09 -3.14933342e-09 -2.91756855e-09] [-2.71684322e-09 -3.14933342e-09 2.91756855e-09] [ 2.71684322e-09 -3.14933342e-09 -2.91756855e-09] [-2.71684322e-09 -3.14933342e-09 2.91756855e-09] [-2.71684322e-09 3.14933342e-09 2.91756855e-09] [ 2.71684322e-09 3.14933342e-09 -2.91756855e-09] [-2.71684322e-09 3.14933342e-09 2.91756855e-09] [ 2.71684322e-09 3.14933342e-09 -2.91756855e-09] [ 7.42323618e-09 3.73595098e-10 3.03669602e-09] [-7.42323618e-09 3.73595098e-10 -3.03669602e-09] [ 7.42323618e-09 3.73595098e-10 3.03669602e-09] [-7.42323618e-09 3.73595098e-10 -3.03669602e-09] [-7.42323618e-09 -3.73595098e-10 -3.03669602e-09] [ 7.42323618e-09 -3.73595098e-10 3.03669602e-09] [-7.42323618e-09 -3.73595098e-10 -3.03669602e-09] [ 7.42323618e-09 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1.22677100e-09] [ 5.49270976e-10 -1.75050552e-09 1.22677100e-09] [-5.49270976e-10 -1.75050552e-09 -1.22677100e-09] [ 5.49270976e-10 -1.75050552e-09 1.22677100e-09] [-5.49270976e-10 -1.75050552e-09 -1.22677100e-09] [-1.82651542e-09 -3.25416485e-10 2.05480965e-09] [ 1.82651542e-09 -3.25416485e-10 -2.05480965e-09] [-1.82651542e-09 -3.25416485e-10 2.05480965e-09] [ 1.82651542e-09 -3.25416485e-10 -2.05480965e-09] [ 1.82651542e-09 3.25416485e-10 -2.05480965e-09] [-1.82651542e-09 3.25416485e-10 2.05480965e-09] [ 1.82651542e-09 3.25416485e-10 -2.05480965e-09] [-1.82651542e-09 3.25416485e-10 2.05480965e-09] [-1.09110024e-09 1.52393369e-09 -3.61716560e-11] [ 1.09110024e-09 1.52393369e-09 3.61716560e-11] [-1.09110024e-09 1.52393369e-09 -3.61716560e-11] [ 1.09110024e-09 1.52393369e-09 3.61716560e-11] [ 1.09110024e-09 -1.52393369e-09 3.61716560e-11] [-1.09110024e-09 -1.52393369e-09 -3.61716560e-11] [ 1.09110024e-09 -1.52393369e-09 3.61716560e-11] [-1.09110024e-09 -1.52393369e-09 -3.61716560e-11] [-1.36023531e-09 4.30779982e-09 1.17542891e-09] [ 1.36023531e-09 4.30779982e-09 -1.17542891e-09] [-1.36023531e-09 4.30779982e-09 1.17542891e-09] [ 1.36023531e-09 4.30779982e-09 -1.17542891e-09] [ 1.36023531e-09 -4.30779982e-09 -1.17542891e-09] [-1.36023531e-09 -4.30779982e-09 1.17542891e-09] [ 1.36023531e-09 -4.30779982e-09 -1.17542891e-09] [-1.36023531e-09 -4.30779982e-09 1.17542891e-09] [-8.26282682e-10 -1.66555409e-09 1.51120363e-09] [ 8.26282682e-10 -1.66555409e-09 -1.51120363e-09] [-8.26282682e-10 -1.66555409e-09 1.51120363e-09] [ 8.26282682e-10 -1.66555409e-09 -1.51120363e-09] [ 8.26282682e-10 1.66555409e-09 -1.51120363e-09] [-8.26282682e-10 1.66555409e-09 1.51120363e-09] [ 8.26282682e-10 1.66555409e-09 -1.51120363e-09] [-8.26282682e-10 1.66555409e-09 1.51120363e-09] [-2.49865499e-10 8.80601599e-10 2.15707871e-09] [ 2.49865499e-10 8.80601599e-10 -2.15707871e-09] [-2.49865499e-10 8.80601599e-10 2.15707871e-09] [ 2.49865499e-10 8.80601599e-10 -2.15707871e-09] [ 2.49865499e-10 -8.80601599e-10 -2.15707871e-09] [-2.49865499e-10 -8.80601599e-10 2.15707871e-09] [ 2.49865499e-10 -8.80601599e-10 -2.15707871e-09] [-2.49865499e-10 -8.80601599e-10 2.15707871e-09] [ 1.74261290e-09 -1.58436800e-10 1.17814183e-09] [-1.74261290e-09 -1.58436800e-10 -1.17814183e-09] [ 1.74261290e-09 -1.58436800e-10 1.17814183e-09] [-1.74261290e-09 -1.58436800e-10 -1.17814183e-09] [-1.74261290e-09 1.58436800e-10 -1.17814183e-09] [ 1.74261290e-09 1.58436800e-10 1.17814183e-09] [-1.74261290e-09 1.58436800e-10 -1.17814183e-09] [ 1.74261290e-09 1.58436800e-10 1.17814183e-09]] stress = [ 2.65254636e-11 -2.49652272e-12 3.02652591e-11 -2.77754096e-30 -7.25149327e-12 7.68307854e-30] energy per atom = -6.4525718927697895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0