element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 14:59:18 -352.683301 13.185185 BFGS: 1 14:59:18 -353.350087 3.744817 BFGS: 2 14:59:18 -353.707647 8.363548 BFGS: 3 14:59:18 -354.716882 2.387968 BFGS: 4 14:59:18 -354.391558 15.727492 BFGS: 5 14:59:18 -354.069508 15.552745 BFGS: 6 14:59:18 -354.796129 2.949872 BFGS: 7 14:59:18 -355.231149 1.569793 BFGS: 8 14:59:18 -355.400146 1.234201 BFGS: 9 14:59:18 -355.468237 1.286168 BFGS: 10 14:59:18 -355.500769 4.206514 BFGS: 11 14:59:18 -355.547723 1.027523 BFGS: 12 14:59:19 -355.566919 0.592030 BFGS: 13 14:59:20 -355.588848 2.507697 BFGS: 14 14:59:20 -355.609550 0.750949 BFGS: 15 14:59:20 -355.642683 0.317417 BFGS: 16 14:59:21 -355.689701 0.725236 BFGS: 17 14:59:21 -355.728111 1.008914 BFGS: 18 14:59:22 -355.762122 1.142123 BFGS: 19 14:59:22 -355.794387 1.137322 BFGS: 20 14:59:23 -355.825242 0.989856 BFGS: 21 14:59:23 -355.855814 0.636364 BFGS: 22 14:59:24 -355.884805 0.274558 BFGS: 23 14:59:24 -355.912310 0.318316 BFGS: 24 14:59:24 -355.937731 0.527482 BFGS: 25 14:59:25 -355.963628 0.522335 BFGS: 26 14:59:26 -355.987527 0.358171 BFGS: 27 14:59:26 -356.006665 0.250361 BFGS: 28 14:59:27 -356.021876 0.187407 BFGS: 29 14:59:27 -356.036674 0.158746 BFGS: 30 14:59:28 -356.049707 0.122413 BFGS: 31 14:59:28 -356.062647 0.117978 BFGS: 32 14:59:29 -356.081714 0.130496 BFGS: 33 14:59:29 -356.097910 0.134459 BFGS: 34 14:59:30 -356.113887 0.150965 BFGS: 35 14:59:30 -356.127509 0.139385 BFGS: 36 14:59:31 -356.132683 0.170299 BFGS: 37 14:59:31 -356.136366 0.183331 BFGS: 38 14:59:32 -356.137089 0.200143 BFGS: 39 14:59:32 -356.145211 0.183870 BFGS: 40 14:59:33 -356.159784 0.220769 BFGS: 41 14:59:33 -356.171092 0.169644 BFGS: 42 14:59:34 -356.181035 0.165871 BFGS: 43 14:59:34 -356.189733 0.129797 BFGS: 44 14:59:34 -356.197717 0.133291 BFGS: 45 14:59:35 -356.205077 0.139163 BFGS: 46 14:59:35 -356.211793 0.140799 BFGS: 47 14:59:36 -356.218423 0.144577 BFGS: 48 14:59:36 -356.224647 0.162929 BFGS: 49 14:59:37 -356.230705 0.180176 BFGS: 50 14:59:37 -356.236554 0.196375 BFGS: 51 14:59:38 -356.243418 0.212684 BFGS: 52 14:59:38 -356.250474 0.227953 BFGS: 53 14:59:39 -356.258427 0.241890 BFGS: 54 14:59:40 -356.265602 0.261643 BFGS: 55 14:59:40 -356.273253 0.283927 BFGS: 56 14:59:40 -355.690742 24.312303 BFGS: 57 14:59:41 -356.304712 2.674529 BFGS: 58 14:59:41 -356.307443 2.096964 BFGS: 59 14:59:42 -356.334565 1.264356 BFGS: 60 14:59:42 -356.358739 0.615759 BFGS: 61 14:59:43 -356.373580 1.098588 BFGS: 62 14:59:43 -356.388242 1.322530 BFGS: 63 14:59:44 -356.405346 1.623204 BFGS: 64 14:59:44 -356.425590 1.673085 BFGS: 65 14:59:44 -356.427411 2.393500 BFGS: 66 14:59:44 -356.468448 0.344774 BFGS: 67 14:59:45 -356.475070 0.255734 BFGS: 68 14:59:45 -356.486573 0.322151 BFGS: 69 14:59:45 -356.488024 0.274941 BFGS: 70 14:59:46 -356.491443 0.206582 BFGS: 71 14:59:46 -356.493871 0.145968 BFGS: 72 14:59:47 -356.498404 0.127547 BFGS: 73 14:59:48 -356.502385 0.109762 BFGS: 74 14:59:48 -356.502119 0.163356 BFGS: 75 14:59:48 -356.504632 0.095766 BFGS: 76 14:59:49 -356.505355 0.098618 BFGS: 77 14:59:49 -356.506086 0.117985 BFGS: 78 14:59:49 -356.506685 0.104389 BFGS: 79 14:59:49 -356.507706 0.069887 BFGS: 80 14:59:49 -356.509326 0.082777 BFGS: 81 14:59:49 -356.511692 0.208814 BFGS: 82 14:59:50 -356.514319 0.303970 BFGS: 83 14:59:50 -356.516628 0.293787 BFGS: 84 14:59:50 -356.517949 0.152982 BFGS: 85 14:59:51 -356.517857 0.157057 BFGS: 86 14:59:51 -356.519154 0.159252 BFGS: 87 14:59:51 -356.521822 0.166301 BFGS: 88 14:59:52 -356.523249 0.129646 BFGS: 89 14:59:52 -356.525476 0.072136 BFGS: 90 14:59:52 -356.526643 0.077061 BFGS: 91 14:59:53 -356.528854 0.097899 BFGS: 92 14:59:53 -356.530514 0.090439 BFGS: 93 14:59:53 -356.532200 0.054847 BFGS: 94 14:59:54 -356.532642 0.034289 BFGS: 95 14:59:54 -356.533231 0.049358 BFGS: 96 14:59:55 -356.534022 0.053267 BFGS: 97 14:59:55 -356.535069 0.034231 BFGS: 98 14:59:55 -356.536012 0.049059 BFGS: 99 14:59:56 -356.538707 0.115440 BFGS: 100 14:59:56 -356.537725 0.037113 BFGS: 101 14:59:56 -356.537474 0.021878 BFGS: 102 14:59:57 -356.537214 0.012654 BFGS: 103 14:59:57 -356.537321 0.012120 BFGS: 104 14:59:57 -356.537479 0.011522 BFGS: 105 14:59:58 -356.537531 0.013777 BFGS: 106 14:59:58 -356.537453 0.015931 BFGS: 107 14:59:58 -356.537199 0.018659 BFGS: 108 14:59:59 -356.536833 0.021140 BFGS: 109 14:59:59 -356.536515 0.019233 BFGS: 110 14:59:59 -356.536343 0.015748 BFGS: 111 15:00:00 -356.536363 0.019210 BFGS: 112 15:00:00 -356.536512 0.015753 BFGS: 113 15:00:01 -356.536680 0.012973 BFGS: 114 15:00:01 -356.536815 0.017027 BFGS: 115 15:00:02 -356.536893 0.023825 BFGS: 116 15:00:02 -356.536904 0.020467 BFGS: 117 15:00:02 -356.536899 0.009930 BFGS: 118 15:00:03 -356.536932 0.009317 BFGS: 119 15:00:03 -356.537039 0.017821 BFGS: 120 15:00:04 -356.537236 0.025484 BFGS: 121 15:00:04 -356.537442 0.020509 BFGS: 122 15:00:04 -356.537576 0.008140 BFGS: 123 15:00:04 -356.537667 0.007104 BFGS: 124 15:00:05 -356.537759 0.014761 BFGS: 125 15:00:05 -356.537849 0.013293 BFGS: 126 15:00:05 -356.537913 0.005457 BFGS: 127 15:00:06 -356.537954 0.003303 BFGS: 128 15:00:06 -356.537990 0.004789 BFGS: 129 15:00:06 -356.538025 0.005824 BFGS: 130 15:00:07 -356.538049 0.003864 BFGS: 131 15:00:07 -356.538066 0.002604 BFGS: 132 15:00:07 -356.538077 0.005794 BFGS: 133 15:00:08 -356.538084 0.010652 BFGS: 134 15:00:08 -356.538087 0.011302 BFGS: 135 15:00:08 -356.538088 0.007807 BFGS: 136 15:00:08 -356.538084 0.002993 BFGS: 137 15:00:09 -356.538070 0.005534 BFGS: 138 15:00:09 -356.538038 0.012129 BFGS: 139 15:00:10 -356.537992 0.014767 BFGS: 140 15:00:10 -356.537943 0.012918 BFGS: 141 15:00:11 -356.537886 0.008849 BFGS: 142 15:00:11 -356.537807 0.008765 BFGS: 143 15:00:11 -356.537708 0.016683 BFGS: 144 15:00:12 -356.537636 0.020363 BFGS: 145 15:00:12 -356.537637 0.014519 BFGS: 146 15:00:13 -356.537679 0.006243 BFGS: 147 15:00:13 -356.537720 0.002092 BFGS: 148 15:00:13 -356.537755 0.005470 BFGS: 149 15:00:14 -356.537769 0.005711 BFGS: 150 15:00:14 -356.537768 0.003371 BFGS: 151 15:00:14 -356.537769 0.001341 BFGS: 152 15:00:15 -356.537778 0.000752 BFGS: 153 15:00:15 -356.537793 0.000464 BFGS: 154 15:00:16 -356.537803 0.000429 BFGS: 155 15:00:16 -356.537808 0.000424 BFGS: 156 15:00:16 -356.537808 0.000436 BFGS: 157 15:00:17 -356.537806 0.000457 BFGS: 158 15:00:17 -356.537801 0.000643 BFGS: 159 15:00:17 -356.537791 0.001380 BFGS: 160 15:00:18 -356.537778 0.002210 BFGS: 161 15:00:18 -356.537763 0.002736 BFGS: 162 15:00:18 -356.537756 0.002433 BFGS: 163 15:00:19 -356.537767 0.001778 BFGS: 164 15:00:19 -356.537792 0.000931 BFGS: 165 15:00:19 -356.537811 0.000904 BFGS: 166 15:00:20 -356.537816 0.000484 BFGS: 167 15:00:20 -356.537815 0.000110 BFGS: 168 15:00:20 -356.537812 0.000137 BFGS: 169 15:00:20 -356.537810 0.000199 BFGS: 170 15:00:21 -356.537809 0.000121 BFGS: 171 15:00:21 -356.537809 0.000031 BFGS: 172 15:00:22 -356.537810 0.000002 BFGS: 173 15:00:22 -356.537810 0.000000 BFGS: 174 15:00:22 -356.537810 0.000001 BFGS: 175 15:00:22 -356.537810 0.000006 BFGS: 176 15:00:23 -356.537810 0.000004 BFGS: 177 15:00:23 -356.537810 0.000002 BFGS: 178 15:00:23 -356.537810 0.000001 BFGS: 179 15:00:24 -356.537810 0.000001 BFGS: 180 15:00:24 -356.537810 0.000000 BFGS: 181 15:00:24 -356.537810 0.000000 BFGS: 182 15:00:25 -356.537810 0.000003 BFGS: 183 15:00:25 -356.537810 0.000001 BFGS: 184 15:00:25 -356.537810 0.000001 BFGS: 185 15:00:26 -356.537810 0.000001 BFGS: 186 15:00:26 -356.537810 0.000002 BFGS: 187 15:00:27 -356.537810 0.000000 BFGS: 188 15:00:27 -356.537810 0.000000 BFGS: 189 15:00:27 -356.537810 0.000000 BFGS: 190 15:00:27 -356.537810 0.000001 BFGS: 191 15:00:28 -356.537810 0.000000 BFGS: 192 15:00:28 -356.537810 0.000000 BFGS: 193 15:00:28 -356.537810 0.000004 BFGS: 194 15:00:28 -356.537810 0.000001 BFGS: 195 15:00:29 -356.537810 0.000003 BFGS: 196 15:00:29 -356.537810 0.000001 BFGS: 197 15:00:29 -356.537810 0.000001 BFGS: 198 15:00:29 -356.537810 0.000001 BFGS: 199 15:00:30 -356.537810 0.000001 BFGS: 200 15:00:30 -356.537810 0.000000 BFGS: 201 15:00:30 -356.537810 0.000001 BFGS: 202 15:00:31 -356.537810 0.000000 BFGS: 203 15:00:31 -356.537810 0.000001 BFGS: 204 15:00:31 -356.537810 0.000000 BFGS: 205 15:00:31 -356.537810 0.000000 BFGS: 206 15:00:32 -356.537810 0.000008 BFGS: 207 15:00:32 -356.537810 0.000001 BFGS: 208 15:00:32 -356.537810 0.000001 BFGS: 209 15:00:33 -356.537810 0.000000 BFGS: 210 15:00:33 -356.537810 0.000000 BFGS: 211 15:00:33 -356.537810 0.000001 BFGS: 212 15:00:33 -356.537810 0.000001 BFGS: 213 15:00:34 -356.537810 0.000000 BFGS: 214 15:00:34 -356.537810 0.000000 BFGS: 215 15:00:34 -356.537810 0.000000 BFGS: 216 15:00:35 -356.537810 0.000000 BFGS: 217 15:00:35 -356.537810 0.000000 BFGS: 218 15:00:35 -356.537810 0.000000 BFGS: 219 15:00:36 -356.537810 0.000000 BFGS: 220 15:00:36 -356.537810 0.000000 BFGS: 221 15:00:37 -356.537810 0.000000 BFGS: 222 15:00:37 -356.537810 0.000003 BFGS: 223 15:00:37 -356.537810 0.000001 BFGS: 224 15:00:37 -356.537810 0.000001 BFGS: 225 15:00:38 -356.537810 0.000001 BFGS: 226 15:00:38 -356.537810 0.000001 BFGS: 227 15:00:39 -356.537810 0.000001 BFGS: 228 15:00:39 -356.537810 0.000001 BFGS: 229 15:00:39 -356.537810 0.000001 BFGS: 230 15:00:40 -356.537810 0.000000 BFGS: 231 15:00:40 -356.537810 0.000001 BFGS: 232 15:00:40 -356.537810 0.000000 BFGS: 233 15:00:40 -356.537810 0.000004 BFGS: 234 15:00:40 -356.537810 0.000001 BFGS: 235 15:00:41 -356.537810 0.000001 BFGS: 236 15:00:41 -356.537810 0.000005 BFGS: 237 15:00:42 -356.537810 0.000001 BFGS: 238 15:00:42 -356.537810 0.000003 BFGS: 239 15:00:43 -356.537810 0.000001 BFGS: 240 15:00:43 -356.537810 0.000001 BFGS: 241 15:00:43 -356.537810 0.000000 BFGS: 242 15:00:43 -356.537810 0.000001 BFGS: 243 15:00:43 -356.537810 0.000000 BFGS: 244 15:00:44 -356.537810 0.000001 BFGS: 245 15:00:44 -356.537810 0.000002 BFGS: 246 15:00:45 -356.537810 0.000003 BFGS: 247 15:00:45 -356.537810 0.000002 BFGS: 248 15:00:45 -356.537810 0.000002 BFGS: 249 15:00:46 -356.537810 0.000002 BFGS: 250 15:00:46 -356.537810 0.000003 BFGS: 251 15:00:46 -356.537810 0.000001 BFGS: 252 15:00:47 -356.537810 0.000002 BFGS: 253 15:00:47 -356.537810 0.000001 BFGS: 254 15:00:47 -356.537810 0.000000 BFGS: 255 15:00:47 -356.537810 0.000001 BFGS: 256 15:00:47 -356.537810 0.000002 BFGS: 257 15:00:48 -356.537810 0.000004 BFGS: 258 15:00:48 -356.537810 0.000001 BFGS: 259 15:00:48 -356.537810 0.000000 BFGS: 260 15:00:49 -356.537810 0.000000 BFGS: 261 15:00:49 -356.537810 0.000000 BFGS: 262 15:00:50 -356.537810 0.000002 BFGS: 263 15:00:50 -356.537810 0.000002 BFGS: 264 15:00:51 -356.537810 0.000001 BFGS: 265 15:00:51 -356.537810 0.000002 BFGS: 266 15:00:51 -356.537810 0.000002 BFGS: 267 15:00:52 -356.537810 0.000001 BFGS: 268 15:00:52 -356.537810 0.000002 BFGS: 269 15:00:53 -356.537810 0.000001 BFGS: 270 15:00:53 -356.537810 0.000001 BFGS: 271 15:00:54 -356.537810 0.000001 BFGS: 272 15:00:55 -356.537810 0.000001 BFGS: 273 15:00:55 -356.537810 0.000001 BFGS: 274 15:00:55 -356.537810 0.000001 BFGS: 275 15:00:56 -356.537810 0.000001 BFGS: 276 15:00:56 -356.537810 0.000001 BFGS: 277 15:00:56 -356.537810 0.000001 BFGS: 278 15:00:57 -356.537810 0.000001 BFGS: 279 15:00:57 -356.537810 0.000001 BFGS: 280 15:00:57 -356.537810 0.000001 BFGS: 281 15:00:57 -356.537810 0.000001 BFGS: 282 15:00:58 -356.537810 0.000001 BFGS: 283 15:00:58 -356.537810 0.000001 BFGS: 284 15:00:58 -356.537810 0.000001 BFGS: 285 15:00:58 -356.537810 0.000001 BFGS: 286 15:00:58 -356.537810 0.000002 BFGS: 287 15:00:59 -356.537810 0.000002 BFGS: 288 15:00:59 -356.537810 0.000001 BFGS: 289 15:00:59 -356.537810 0.000001 BFGS: 290 15:00:59 -356.537810 0.000002 BFGS: 291 15:01:00 -356.537810 0.000001 BFGS: 292 15:01:00 -356.537810 0.000003 BFGS: 293 15:01:00 -356.537810 0.000003 BFGS: 294 15:01:00 -356.537810 0.000001 BFGS: 295 15:01:01 -356.537810 0.000002 BFGS: 296 15:01:01 -356.537810 0.000000 BFGS: 297 15:01:01 -356.537810 0.000001 BFGS: 298 15:01:02 -356.537810 0.000003 BFGS: 299 15:01:02 -356.537810 0.000002 BFGS: 300 15:01:02 -356.537810 0.000001 BFGS: 301 15:01:03 -356.537810 0.000001 BFGS: 302 15:01:03 -356.537810 0.000001 BFGS: 303 15:01:03 -356.537810 0.000001 BFGS: 304 15:01:03 -356.537810 0.000001 BFGS: 305 15:01:04 -356.537810 0.000001 BFGS: 306 15:01:04 -356.537810 0.000001 BFGS: 307 15:01:04 -356.537810 0.000001 BFGS: 308 15:01:04 -356.537810 0.000001 BFGS: 309 15:01:04 -356.537810 0.000001 BFGS: 310 15:01:05 -356.537810 0.000001 BFGS: 311 15:01:05 -356.537810 0.000001 BFGS: 312 15:01:05 -356.537810 0.000001 BFGS: 313 15:01:05 -356.537810 0.000001 BFGS: 314 15:01:05 -356.537810 0.000002 BFGS: 315 15:01:06 -356.537810 0.000001 BFGS: 316 15:01:06 -356.537810 0.000001 BFGS: 317 15:01:06 -356.537810 0.000001 BFGS: 318 15:01:06 -356.537810 0.000001 BFGS: 319 15:01:06 -356.537810 0.000005 BFGS: 320 15:01:07 -356.537810 0.000001 BFGS: 321 15:01:07 -356.537810 0.000001 BFGS: 322 15:01:07 -356.537810 0.000000 BFGS: 323 15:01:08 -356.537810 0.000001 BFGS: 324 15:01:08 -356.537810 0.000000 BFGS: 325 15:01:08 -356.537810 0.000000 BFGS: 326 15:01:08 -356.537810 0.000000 BFGS: 327 15:01:08 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0.000000 BFGS: 3679 15:03:59 -356.537810 0.000001 BFGS: 3680 15:03:59 -356.537810 0.000000 BFGS: 3681 15:03:59 -356.537810 0.000000 BFGS: 3682 15:03:59 -356.537810 0.000000 BFGS: 3683 15:03:59 -356.537810 0.000000 BFGS: 3684 15:03:59 -356.537810 0.000000 BFGS: 3685 15:03:59 -356.537810 0.000000 BFGS: 3686 15:03:59 -356.537810 0.000000 BFGS: 3687 15:03:59 -356.537810 0.000000 BFGS: 3688 15:03:59 -356.537810 0.000000 BFGS: 3689 15:03:59 -356.537810 0.000000 BFGS: 3690 15:03:59 -356.537810 0.000000 BFGS: 3691 15:03:59 -356.537810 0.000000 BFGS: 3692 15:03:59 -356.537810 0.000000 BFGS: 3693 15:03:59 -356.537810 0.000000 BFGS: 3694 15:03:59 -356.537810 0.000000 BFGS: 3695 15:03:59 -356.537810 0.000000 BFGS: 3696 15:03:59 -356.537810 0.000000 BFGS: 3697 15:03:59 -356.537810 0.000000 BFGS: 3698 15:03:59 -356.537810 0.000000 BFGS: 3699 15:03:59 -356.537810 0.000000 BFGS: 3700 15:03:59 -356.537810 0.000000 BFGS: 3701 15:03:59 -356.537810 0.000000 BFGS: 3702 15:03:59 -356.537810 0.000000 BFGS: 3703 15:03:59 -356.537810 0.000000 BFGS: 3704 15:03:59 -356.537810 0.000000 BFGS: 3705 15:03:59 -356.537810 0.000000 BFGS: 3706 15:03:59 -356.537810 0.000000 BFGS: 3707 15:03:59 -356.537810 0.000000 BFGS: 3708 15:03:59 -356.537810 0.000000 BFGS: 3709 15:04:00 -356.537810 0.000000 BFGS: 3710 15:04:00 -356.537810 0.000000 BFGS: 3711 15:04:00 -356.537810 0.000000 BFGS: 3712 15:04:00 -356.537810 0.000000 BFGS: 3713 15:04:00 -356.537810 0.000000 BFGS: 3714 15:04:00 -356.537810 0.000000 BFGS: 3715 15:04:00 -356.537810 0.000000 BFGS: 3716 15:04:00 -356.537810 0.000000 BFGS: 3717 15:04:00 -356.537810 0.000000 BFGS: 3718 15:04:00 -356.537810 0.000000 BFGS: 3719 15:04:00 -356.537810 0.000000 BFGS: 3720 15:04:00 -356.537810 0.000000 BFGS: 3721 15:04:00 -356.537810 0.000000 BFGS: 3722 15:04:00 -356.537810 0.000000 BFGS: 3723 15:04:00 -356.537810 0.000000 BFGS: 3724 15:04:00 -356.537810 0.000000 BFGS: 3725 15:04:00 -356.537810 0.000000 BFGS: 3726 15:04:00 -356.537810 0.000000 BFGS: 3727 15:04:00 -356.537810 0.000000 BFGS: 3728 15:04:00 -356.537810 0.000000 BFGS: 3729 15:04:00 -356.537810 0.000000 BFGS: 3730 15:04:00 -356.537810 0.000000 BFGS: 3731 15:04:00 -356.537810 0.000000 BFGS: 3732 15:04:00 -356.537810 0.000000 BFGS: 3733 15:04:00 -356.537810 0.000000 BFGS: 3734 15:04:00 -356.537810 0.000000 BFGS: 3735 15:04:00 -356.537810 0.000000 BFGS: 3736 15:04:00 -356.537810 0.000000 BFGS: 3737 15:04:00 -356.537810 0.000000 BFGS: 3738 15:04:00 -356.537810 0.000000 BFGS: 3739 15:04:00 -356.537810 0.000000 BFGS: 3740 15:04:00 -356.537810 0.000000 BFGS: 3741 15:04:01 -356.537810 0.000000 BFGS: 3742 15:04:01 -356.537810 0.000000 BFGS: 3743 15:04:01 -356.537810 0.000000 BFGS: 3744 15:04:01 -356.537810 0.000000 BFGS: 3745 15:04:01 -356.537810 0.000000 BFGS: 3746 15:04:01 -356.537810 0.000000 BFGS: 3747 15:04:01 -356.537810 0.000000 BFGS: 3748 15:04:01 -356.537810 0.000000 BFGS: 3749 15:04:01 -356.537810 0.000000 BFGS: 3750 15:04:01 -356.537810 0.000000 BFGS: 3751 15:04:01 -356.537810 0.000000 BFGS: 3752 15:04:01 -356.537810 0.000000 BFGS: 3753 15:04:01 -356.537810 0.000000 BFGS: 3754 15:04:01 -356.537810 0.000000 BFGS: 3755 15:04:01 -356.537810 0.000000 BFGS: 3756 15:04:01 -356.537810 0.000000 BFGS: 3757 15:04:01 -356.537810 0.000000 BFGS: 3758 15:04:01 -356.537810 0.000000 BFGS: 3759 15:04:01 -356.537810 0.000000 BFGS: 3760 15:04:01 -356.537810 0.000000 BFGS: 3761 15:04:01 -356.537810 0.000000 BFGS: 3762 15:04:01 -356.537810 0.000000 BFGS: 3763 15:04:01 -356.537810 0.000000 BFGS: 3764 15:04:01 -356.537810 0.000000 BFGS: 3765 15:04:01 -356.537810 0.000000 BFGS: 3766 15:04:01 -356.537810 0.000000 BFGS: 3767 15:04:01 -356.537810 0.000000 BFGS: 3768 15:04:01 -356.537810 0.000000 BFGS: 3769 15:04:01 -356.537810 0.000000 BFGS: 3770 15:04:01 -356.537810 0.000000 BFGS: 3771 15:04:01 -356.537810 0.000000 BFGS: 3772 15:04:01 -356.537810 0.000000 BFGS: 3773 15:04:02 -356.537810 0.000000 BFGS: 3774 15:04:02 -356.537810 0.000000 BFGS: 3775 15:04:02 -356.537810 0.000000 BFGS: 3776 15:04:02 -356.537810 0.000000 BFGS: 3777 15:04:02 -356.537810 0.000000 BFGS: 3778 15:04:02 -356.537810 0.000000 BFGS: 3779 15:04:02 -356.537810 0.000000 BFGS: 3780 15:04:02 -356.537810 0.000000 BFGS: 3781 15:04:02 -356.537810 0.000000 BFGS: 3782 15:04:02 -356.537810 0.000000 BFGS: 3783 15:04:02 -356.537810 0.000000 BFGS: 3784 15:04:02 -356.537810 0.000000 BFGS: 3785 15:04:02 -356.537810 0.000000 BFGS: 3786 15:04:02 -356.537810 0.000000 BFGS: 3787 15:04:02 -356.537810 0.000000 BFGS: 3788 15:04:02 -356.537810 0.000000 BFGS: 3789 15:04:02 -356.537810 0.000000 BFGS: 3790 15:04:02 -356.537810 0.000000 BFGS: 3791 15:04:02 -356.537810 0.000000 BFGS: 3792 15:04:02 -356.537810 0.000000 BFGS: 3793 15:04:02 -356.537810 0.000000 BFGS: 3794 15:04:02 -356.537810 0.000000 BFGS: 3795 15:04:02 -356.537810 0.000000 BFGS: 3796 15:04:02 -356.537810 0.000000 BFGS: 3797 15:04:02 -356.537810 0.000000 BFGS: 3798 15:04:02 -356.537810 0.000000 BFGS: 3799 15:04:02 -356.537810 0.000000 BFGS: 3800 15:04:02 -356.537810 0.000000 BFGS: 3801 15:04:02 -356.537810 0.000000 BFGS: 3802 15:04:02 -356.537810 0.000000 BFGS: 3803 15:04:02 -356.537810 0.000000 BFGS: 3804 15:04:02 -356.537810 0.000000 BFGS: 3805 15:04:02 -356.537810 0.000000 BFGS: 3806 15:04:03 -356.537810 0.000000 BFGS: 3807 15:04:03 -356.537810 0.000000 BFGS: 3808 15:04:03 -356.537810 0.000000 BFGS: 3809 15:04:03 -356.537810 0.000000 BFGS: 3810 15:04:03 -356.537810 0.000000 BFGS: 3811 15:04:03 -356.537810 0.000000 BFGS: 3812 15:04:03 -356.537810 0.000000 BFGS: 3813 15:04:03 -356.537810 0.000000 BFGS: 3814 15:04:03 -356.537810 0.000000 BFGS: 3815 15:04:03 -356.537810 0.000000 BFGS: 3816 15:04:03 -356.537810 0.000000 Minimization converged after 3816 steps. Maximum force component: 7.650291453766933e-09 eV/Angstrom Maximum stress component: 1.0618863401089102e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.59145554e-16 1.57037741e-34 5.00000000e-01] [4.29600665e-16 2.81968638e-01 2.50000000e-01] [3.92759355e-15 7.18031362e-01 7.50000000e-01] [5.76505537e-02 2.88250928e-01 9.69341742e-01] [9.42349446e-01 2.88250928e-01 5.30658258e-01] [9.42349446e-01 7.11749072e-01 3.06582583e-02] [5.76505537e-02 7.11749072e-01 4.69341742e-01] [7.39220306e-01 2.14664686e-01 9.90407652e-01] [2.60779694e-01 2.14664686e-01 5.09592348e-01] [2.60779694e-01 7.85335314e-01 9.59234801e-03] [7.39220306e-01 7.85335314e-01 4.90407652e-01] [1.06385522e-01 2.22777164e-01 1.22729898e-01] [8.93614478e-01 2.22777164e-01 3.77270102e-01] [8.93614478e-01 7.77222836e-01 8.77270102e-01] [1.06385522e-01 7.77222836e-01 6.22729898e-01] [6.58212068e-01 5.06398130e-01 9.70227092e-01] [3.41787932e-01 5.06398130e-01 5.29772908e-01] [3.41787932e-01 4.93601870e-01 2.97729080e-02] [6.58212068e-01 4.93601870e-01 4.70227092e-01] [6.49534215e-01 6.92368321e-01 8.52629859e-02] [3.50465785e-01 6.92368321e-01 4.14737014e-01] [3.50465785e-01 3.07631679e-01 9.14737014e-01] [6.49534215e-01 3.07631679e-01 5.85262986e-01] [9.41456098e-01 4.83546505e-01 1.29289602e-01] [5.85439018e-02 4.83546505e-01 3.70710398e-01] [5.85439018e-02 5.16453495e-01 8.70710398e-01] [9.41456098e-01 5.16453495e-01 6.29289602e-01] [6.84092988e-01 4.28969710e-01 2.54505514e-01] [3.15907012e-01 4.28969710e-01 2.45494486e-01] [3.15907012e-01 5.71030290e-01 7.45494486e-01] [6.84092988e-01 5.71030290e-01 7.54505514e-01] [4.17337218e-01 6.47722189e-01 1.66275219e-01] [5.82662782e-01 6.47722189e-01 3.33724781e-01] [5.82662782e-01 3.52277811e-01 8.33724781e-01] [4.17337218e-01 3.52277811e-01 6.66275219e-01] [5.00000000e-01 5.37239436e-01 2.50000000e-01] [5.00000000e-01 4.62760564e-01 7.50000000e-01] [9.77909098e-01 1.76621538e-01 2.18083734e-02] [2.20909016e-02 1.76621538e-01 4.78191627e-01] [2.20909016e-02 8.23378462e-01 9.78191627e-01] [9.77909098e-01 8.23378462e-01 5.21808373e-01] [8.00462312e-01 6.02088829e-01 5.55717132e-02] [1.99537688e-01 6.02088829e-01 4.44428287e-01] [1.99537688e-01 3.97911171e-01 9.44428287e-01] [8.00462312e-01 3.97911171e-01 5.55571713e-01] [9.06119715e-01 3.51285246e-01 3.11825079e-01] [9.38802848e-02 3.51285246e-01 1.88174921e-01] [9.38802848e-02 6.48714754e-01 6.88174921e-01] [9.06119715e-01 6.48714754e-01 8.11825079e-01] [4.19929585e-01 6.59883954e-01 7.36207352e-02] [5.80070415e-01 6.59883954e-01 4.26379265e-01] [5.80070415e-01 3.40116046e-01 9.26379265e-01] [4.19929585e-01 3.40116046e-01 5.73620735e-01]] cellpar = Cell([[7.236549048326988, -6.052524861441758e-19, -0.030078691131550702], [-7.157374824086019e-19, 8.584885071398372, 7.484915903230595e-19], [-7.626981307837234, 1.9556247343197048e-18, 15.333395544979917]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.99275036e-24 2.59290085e-09 -1.22141875e-26] [-2.99275036e-24 -2.59290085e-09 1.22141875e-26] [ 1.38100873e-10 1.21424529e-09 -9.55234061e-10] [-1.38100873e-10 1.21424529e-09 9.55234061e-10] [-1.38100873e-10 -1.21424529e-09 9.55234061e-10] [ 1.38100873e-10 -1.21424529e-09 -9.55234061e-10] [-2.47709917e-09 -1.29138260e-09 4.63632395e-10] [ 2.47709917e-09 -1.29138260e-09 -4.63632395e-10] [ 2.47709917e-09 1.29138260e-09 -4.63632395e-10] [-2.47709917e-09 1.29138260e-09 4.63632395e-10] [-1.90322733e-09 2.79167595e-09 4.30118972e-10] [ 1.90322733e-09 2.79167595e-09 -4.30118972e-10] [ 1.90322733e-09 -2.79167595e-09 -4.30118972e-10] [-1.90322733e-09 -2.79167595e-09 4.30118972e-10] [ 1.35546976e-09 -1.40673770e-09 1.54479675e-09] [-1.35546976e-09 -1.40673770e-09 -1.54479675e-09] [-1.35546976e-09 1.40673770e-09 -1.54479675e-09] [ 1.35546976e-09 1.40673770e-09 1.54479675e-09] [ 1.36614418e-10 -1.59196438e-09 6.88876274e-11] [-1.36614418e-10 -1.59196438e-09 -6.88876274e-11] [-1.36614418e-10 1.59196438e-09 -6.88876274e-11] [ 1.36614418e-10 1.59196438e-09 6.88876274e-11] [ 1.42957019e-10 1.11421015e-10 2.43446586e-10] [-1.42957019e-10 1.11421015e-10 -2.43446586e-10] [-1.42957019e-10 -1.11421015e-10 -2.43446586e-10] [ 1.42957019e-10 -1.11421015e-10 2.43446586e-10] [ 2.04142477e-09 -6.76513951e-10 -8.92617391e-11] [-2.04142477e-09 -6.76513951e-10 8.92617391e-11] [-2.04142477e-09 6.76513951e-10 8.92617391e-11] [ 2.04142477e-09 6.76513951e-10 -8.92617391e-11] [ 1.53059677e-10 -1.10081688e-10 -2.39858077e-10] [-1.53059677e-10 -1.10081688e-10 2.39858077e-10] [-1.53059677e-10 1.10081688e-10 2.39858077e-10] [ 1.53059677e-10 1.10081688e-10 -2.39858077e-10] [-3.88165932e-28 4.65584099e-09 4.05929468e-28] [ 3.88165932e-28 -4.65584099e-09 -4.05929468e-28] [ 4.25896905e-09 7.20075405e-10 2.31534728e-09] [-4.25896905e-09 7.20075405e-10 -2.31534728e-09] [-4.25896905e-09 -7.20075405e-10 -2.31534728e-09] [ 4.25896905e-09 -7.20075405e-10 2.31534728e-09] [ 6.64350955e-09 -8.81817002e-10 -4.78207690e-09] [-6.64350955e-09 -8.81817002e-10 4.78207690e-09] [-6.64350955e-09 8.81817002e-10 4.78207690e-09] [ 6.64350955e-09 8.81817002e-10 -4.78207690e-09] [-3.67293950e-10 -3.95771903e-09 3.43144662e-10] [ 3.67293950e-10 -3.95771903e-09 -3.43144662e-10] [ 3.67293950e-10 3.95771903e-09 -3.43144662e-10] [-3.67293950e-10 3.95771903e-09 3.43144662e-10] [-7.65029145e-09 -3.87647993e-09 2.37076985e-09] [ 7.65029145e-09 -3.87647993e-09 -2.37076985e-09] [ 7.65029145e-09 3.87647993e-09 -2.37076985e-09] [-7.65029145e-09 3.87647993e-09 2.37076985e-09]] stress = [-1.06188634e-10 1.61990673e-11 5.51288859e-11 -1.86347926e-30 1.69858438e-11 -1.10544770e-29] energy per atom = -6.506538929574378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0