element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 16:35:54 -161.315391 1.585915 BFGS: 1 16:35:54 -161.545575 1.051916 BFGS: 2 16:35:54 -161.709661 0.299003 BFGS: 3 16:35:54 -161.716392 0.255421 BFGS: 4 16:35:54 -161.722637 0.245386 BFGS: 5 16:35:54 -161.728906 0.205962 BFGS: 6 16:35:54 -161.734946 0.236867 BFGS: 7 16:35:54 -161.740567 0.186031 BFGS: 8 16:35:54 -161.743407 0.180758 BFGS: 9 16:35:55 -161.745685 0.165444 BFGS: 10 16:35:55 -161.747306 0.154036 BFGS: 11 16:35:55 -161.751560 0.153086 BFGS: 12 16:35:55 -161.755253 0.167580 BFGS: 13 16:35:55 -161.758386 0.178765 BFGS: 14 16:35:55 -161.764283 0.192356 BFGS: 15 16:35:55 -161.770682 0.199040 BFGS: 16 16:35:55 -161.776259 0.170525 BFGS: 17 16:35:55 -161.781520 0.167839 BFGS: 18 16:35:55 -161.786504 0.142538 BFGS: 19 16:35:55 -161.790095 0.127811 BFGS: 20 16:35:55 -161.793212 0.138696 BFGS: 21 16:35:55 -161.795636 0.102652 BFGS: 22 16:35:56 -161.798277 0.148061 BFGS: 23 16:35:56 -161.803369 0.167883 BFGS: 24 16:35:56 -161.809031 0.175466 BFGS: 25 16:35:56 -161.813726 0.172384 BFGS: 26 16:35:56 -161.822568 0.157409 BFGS: 27 16:35:56 -161.828107 0.132570 BFGS: 28 16:35:56 -161.832641 0.110059 BFGS: 29 16:35:56 -161.836076 0.081596 BFGS: 30 16:35:56 -161.837077 0.055064 BFGS: 31 16:35:56 -161.837717 0.038544 BFGS: 32 16:35:56 -161.837820 0.037946 BFGS: 33 16:35:56 -161.837750 0.036613 BFGS: 34 16:35:57 -161.837877 0.034898 BFGS: 35 16:35:57 -161.838094 0.040965 BFGS: 36 16:35:57 -161.838476 0.062875 BFGS: 37 16:35:57 -161.839679 0.071002 BFGS: 38 16:35:57 -161.839816 0.052895 BFGS: 39 16:35:57 -161.840744 0.027882 BFGS: 40 16:35:57 -161.840835 0.020511 BFGS: 41 16:35:57 -161.840904 0.013815 BFGS: 42 16:35:57 -161.840935 0.007906 BFGS: 43 16:35:57 -161.840946 0.004222 BFGS: 44 16:35:57 -161.842447 0.003731 BFGS: 45 16:35:57 -161.842467 0.003786 BFGS: 46 16:35:58 -161.842463 0.003684 BFGS: 47 16:35:58 -161.842464 0.003665 BFGS: 48 16:35:58 -161.842474 0.003495 BFGS: 49 16:35:58 -161.842450 0.004107 BFGS: 50 16:35:58 -161.842489 0.003729 BFGS: 51 16:35:58 -161.842488 0.002408 BFGS: 52 16:35:58 -161.842506 0.001870 BFGS: 53 16:35:58 -161.842505 0.001644 BFGS: 54 16:35:58 -161.842505 0.001771 BFGS: 55 16:35:58 -161.842503 0.001507 BFGS: 56 16:35:59 -161.842505 0.000961 BFGS: 57 16:35:59 -161.842503 0.000448 BFGS: 58 16:35:59 -161.842505 0.000145 BFGS: 59 16:35:59 -161.842490 0.000071 BFGS: 60 16:35:59 -161.842509 0.001266 BFGS: 61 16:35:59 -161.842509 0.000076 BFGS: 62 16:35:59 -161.842504 0.000011 BFGS: 63 16:35:59 -161.842504 0.000011 BFGS: 64 16:35:59 -161.842507 0.000015 BFGS: 65 16:35:59 -161.842507 0.000003 BFGS: 66 16:35:59 -161.842507 0.000001 BFGS: 67 16:36:00 -161.842508 0.000001 BFGS: 68 16:36:00 -161.842509 0.000000 BFGS: 69 16:36:00 -161.842508 0.000000 BFGS: 70 16:36:00 -161.842509 0.000001 BFGS: 71 16:36:00 -161.842510 0.000001 BFGS: 72 16:36:00 -161.842508 0.000000 BFGS: 73 16:36:00 -161.842509 0.000001 BFGS: 74 16:36:00 -161.842512 0.000001 BFGS: 75 16:36:00 -161.842509 0.000000 BFGS: 76 16:36:00 -161.842508 0.000000 BFGS: 77 16:36:00 -161.842495 0.000060 BFGS: 78 16:36:01 -161.842507 0.000003 BFGS: 79 16:36:01 -161.842508 0.000003 BFGS: 80 16:36:01 -161.842494 0.000060 BFGS: 81 16:36:01 -161.842506 0.000003 BFGS: 82 16:36:01 -161.842509 0.000001 BFGS: 83 16:36:01 -161.842493 0.000060 BFGS: 84 16:36:01 -161.842492 0.000062 BFGS: 85 16:36:01 -161.842505 0.000001 BFGS: 86 16:36:01 -161.842507 0.000001 BFGS: 87 16:36:01 -161.842507 0.000001 BFGS: 88 16:36:01 -161.842508 0.000000 BFGS: 89 16:36:01 -161.842505 0.000000 BFGS: 90 16:36:02 -161.842508 0.000000 BFGS: 91 16:36:02 -161.842481 0.000076 BFGS: 92 16:36:02 -161.842505 0.000008 BFGS: 93 16:36:02 -161.842492 0.000061 BFGS: 94 16:36:02 -161.842492 0.000061 BFGS: 95 16:36:02 -161.842491 0.000061 BFGS: 96 16:36:02 -161.842505 0.000002 BFGS: 97 16:36:02 -161.842508 0.000000 BFGS: 98 16:36:02 -161.842509 0.000000 BFGS: 99 16:36:02 -161.842507 0.000000 BFGS: 100 16:36:02 -161.842509 0.000001 BFGS: 101 16:36:02 -161.842492 0.000061 BFGS: 102 16:36:02 -161.842493 0.000063 BFGS: 103 16:36:03 -161.842506 0.000001 BFGS: 104 16:36:03 -161.842509 0.000000 BFGS: 105 16:36:03 -161.842508 0.000000 BFGS: 106 16:36:03 -161.842507 0.000000 BFGS: 107 16:36:03 -161.842507 0.000000 BFGS: 108 16:36:03 -161.842494 0.000060 BFGS: 109 16:36:03 -161.842507 0.000001 BFGS: 110 16:36:03 -161.842492 0.000061 BFGS: 111 16:36:03 -161.842507 0.000001 BFGS: 112 16:36:03 -161.842507 0.000000 BFGS: 113 16:36:03 -161.842509 0.000000 BFGS: 114 16:36:04 -161.842506 0.000000 BFGS: 115 16:36:04 -161.842509 0.000000 BFGS: 116 16:36:04 -161.842493 0.000060 BFGS: 117 16:36:04 -161.842507 0.000001 BFGS: 118 16:36:04 -161.842493 0.000061 BFGS: 119 16:36:04 -161.842507 0.000001 BFGS: 120 16:36:04 -161.842507 0.000000 BFGS: 121 16:36:04 -161.842483 0.000076 BFGS: 122 16:36:04 -161.842494 0.000060 BFGS: 123 16:36:04 -161.842506 0.000001 BFGS: 124 16:36:04 -161.842506 0.000001 BFGS: 125 16:36:05 -161.842507 0.000001 BFGS: 126 16:36:05 -161.842507 0.000001 BFGS: 127 16:36:05 -161.842507 0.000001 BFGS: 128 16:36:05 -161.842490 0.000061 BFGS: 129 16:36:05 -161.842491 0.000061 BFGS: 130 16:36:05 -161.842504 0.000001 BFGS: 131 16:36:05 -161.842494 0.000060 BFGS: 132 16:36:05 -161.842493 0.000061 BFGS: 133 16:36:05 -161.842490 0.000061 BFGS: 134 16:36:05 -161.842506 0.000001 BFGS: 135 16:36:05 -161.842505 0.000000 BFGS: 136 16:36:05 -161.842506 0.000000 BFGS: 137 16:36:06 -161.842506 0.000000 BFGS: 138 16:36:06 -161.842507 0.000001 BFGS: 139 16:36:06 -161.842506 0.000000 BFGS: 140 16:36:06 -161.842507 0.000001 BFGS: 141 16:36:06 -161.842507 0.000000 BFGS: 142 16:36:06 -161.842506 0.000001 BFGS: 143 16:36:06 -161.842507 0.000000 BFGS: 144 16:36:06 -161.842506 0.000000 BFGS: 145 16:36:06 -161.842506 0.000000 BFGS: 146 16:36:06 -161.842508 0.000000 BFGS: 147 16:36:06 -161.842506 0.000000 BFGS: 148 16:36:07 -161.842491 0.000061 BFGS: 149 16:36:07 -161.842506 0.000000 BFGS: 150 16:36:07 -161.842506 0.000000 BFGS: 151 16:36:07 -161.842507 0.000000 BFGS: 152 16:36:07 -161.842507 0.000001 BFGS: 153 16:36:07 -161.842507 0.000000 BFGS: 154 16:36:07 -161.842507 0.000001 BFGS: 155 16:36:07 -161.842507 0.000000 BFGS: 156 16:36:07 -161.842491 0.000061 BFGS: 157 16:36:07 -161.842506 0.000001 BFGS: 158 16:36:07 -161.842506 0.000000 BFGS: 159 16:36:07 -161.842506 0.000000 BFGS: 160 16:36:08 -161.842507 0.000000 BFGS: 161 16:36:08 -161.842507 0.000001 BFGS: 162 16:36:08 -161.842492 0.000061 BFGS: 163 16:36:08 -161.842491 0.000061 BFGS: 164 16:36:08 -161.842506 0.000000 BFGS: 165 16:36:08 -161.842505 0.000000 BFGS: 166 16:36:08 -161.842506 0.000000 BFGS: 167 16:36:08 -161.842507 0.000000 BFGS: 168 16:36:08 -161.842481 0.000076 BFGS: 169 16:36:08 -161.842508 0.000001 BFGS: 170 16:36:08 -161.842491 0.000061 BFGS: 171 16:36:08 -161.842505 0.000001 BFGS: 172 16:36:09 -161.842506 0.000001 BFGS: 173 16:36:09 -161.842505 0.000000 BFGS: 174 16:36:09 -161.842507 0.000000 BFGS: 175 16:36:09 -161.842506 0.000000 BFGS: 176 16:36:09 -161.842493 0.000060 BFGS: 177 16:36:09 -161.842505 0.000001 BFGS: 178 16:36:09 -161.842506 0.000000 BFGS: 179 16:36:09 -161.842505 0.000000 BFGS: 180 16:36:09 -161.842506 0.000000 BFGS: 181 16:36:09 -161.842506 0.000001 BFGS: 182 16:36:09 -161.842506 0.000000 BFGS: 183 16:36:10 -161.842506 0.000000 BFGS: 184 16:36:10 -161.842508 0.000001 BFGS: 185 16:36:10 -161.842505 0.000000 BFGS: 186 16:36:10 -161.842507 0.000000 BFGS: 187 16:36:10 -161.842506 0.000000 BFGS: 188 16:36:10 -161.842492 0.000061 BFGS: 189 16:36:10 -161.842505 0.000000 BFGS: 190 16:36:10 -161.842492 0.000061 BFGS: 191 16:36:10 -161.842505 0.000000 BFGS: 192 16:36:10 -161.842506 0.000000 BFGS: 193 16:36:10 -161.842506 0.000000 BFGS: 194 16:36:10 -161.842506 0.000000 BFGS: 195 16:36:11 -161.842493 0.000060 BFGS: 196 16:36:11 -161.842505 0.000001 BFGS: 197 16:36:11 -161.842493 0.000061 BFGS: 198 16:36:11 -161.842505 0.000000 BFGS: 199 16:36:11 -161.842505 0.000000 BFGS: 200 16:36:11 -161.842507 0.000000 BFGS: 201 16:36:11 -161.842506 0.000000 BFGS: 202 16:36:11 -161.842483 0.000047 BFGS: 203 16:36:11 -161.842507 0.000003 BFGS: 204 16:36:11 -161.842506 0.000001 BFGS: 205 16:36:11 -161.842504 0.000001 BFGS: 206 16:36:11 -161.842506 0.000001 BFGS: 207 16:36:12 -161.842508 0.000001 BFGS: 208 16:36:12 -161.842506 0.000001 BFGS: 209 16:36:12 -161.842492 0.000060 BFGS: 210 16:36:12 -161.842492 0.000061 BFGS: 211 16:36:12 -161.842507 0.000001 BFGS: 212 16:36:12 -161.842506 0.000001 BFGS: 213 16:36:12 -161.842507 0.000001 BFGS: 214 16:36:12 -161.842506 0.000000 BFGS: 215 16:36:12 -161.842508 0.000001 BFGS: 216 16:36:12 -161.842506 0.000000 BFGS: 217 16:36:12 -161.842507 0.000000 BFGS: 218 16:36:12 -161.842507 0.000001 BFGS: 219 16:36:12 -161.842507 0.000001 BFGS: 220 16:36:13 -161.842507 0.000000 BFGS: 221 16:36:13 -161.842507 0.000000 BFGS: 222 16:36:13 -161.842508 0.000001 BFGS: 223 16:36:13 -161.842507 0.000000 BFGS: 224 16:36:13 -161.842508 0.000001 BFGS: 225 16:36:13 -161.842508 0.000001 BFGS: 226 16:36:13 -161.842508 0.000001 BFGS: 227 16:36:13 -161.842506 0.000000 BFGS: 228 16:36:13 -161.842508 0.000000 BFGS: 229 16:36:13 -161.842507 0.000000 BFGS: 230 16:36:13 -161.842508 0.000000 BFGS: 231 16:36:13 -161.842506 0.000000 BFGS: 232 16:36:14 -161.842509 0.000001 BFGS: 233 16:36:14 -161.842491 0.000061 BFGS: 234 16:36:14 -161.842508 0.000000 BFGS: 235 16:36:14 -161.842506 0.000000 BFGS: 236 16:36:14 -161.842493 0.000061 BFGS: 237 16:36:14 -161.842507 0.000000 BFGS: 238 16:36:14 -161.842507 0.000000 BFGS: 239 16:36:14 -161.842509 0.000000 BFGS: 240 16:36:14 -161.842506 0.000000 BFGS: 241 16:36:14 -161.842509 0.000000 BFGS: 242 16:36:14 -161.842507 0.000000 BFGS: 243 16:36:14 -161.842508 0.000000 BFGS: 244 16:36:15 -161.842494 0.000060 BFGS: 245 16:36:15 -161.842506 0.000001 BFGS: 246 16:36:15 -161.842508 0.000000 BFGS: 247 16:36:15 -161.842507 0.000000 BFGS: 248 16:36:15 -161.842509 0.000000 BFGS: 249 16:36:15 -161.842482 0.000047 BFGS: 250 16:36:15 -161.842479 0.000048 BFGS: 251 16:36:15 -161.842507 0.000005 BFGS: 252 16:36:15 -161.842508 0.000002 BFGS: 253 16:36:15 -161.842505 0.000002 BFGS: 254 16:36:15 -161.842506 0.000002 BFGS: 255 16:36:15 -161.842507 0.000001 BFGS: 256 16:36:15 -161.842507 0.000001 BFGS: 257 16:36:16 -161.842492 0.000061 BFGS: 258 16:36:16 -161.842508 0.000001 BFGS: 259 16:36:16 -161.842481 0.000048 BFGS: 260 16:36:16 -161.842506 0.000003 BFGS: 261 16:36:16 -161.842507 0.000002 BFGS: 262 16:36:16 -161.842491 0.000061 BFGS: 263 16:36:16 -161.842491 0.000061 BFGS: 264 16:36:16 -161.842508 0.000002 BFGS: 265 16:36:16 -161.842506 0.000001 BFGS: 266 16:36:16 -161.842507 0.000001 BFGS: 267 16:36:17 -161.842507 0.000001 BFGS: 268 16:36:17 -161.842505 0.000001 BFGS: 269 16:36:17 -161.842507 0.000001 BFGS: 270 16:36:17 -161.842506 0.000001 BFGS: 271 16:36:17 -161.842506 0.000001 BFGS: 272 16:36:17 -161.842505 0.000001 BFGS: 273 16:36:17 -161.842506 0.000001 BFGS: 274 16:36:17 -161.842506 0.000001 BFGS: 275 16:36:17 -161.842482 0.000047 BFGS: 276 16:36:17 -161.842506 0.000006 BFGS: 277 16:36:18 -161.842480 0.000077 BFGS: 278 16:36:18 -161.842507 0.000004 BFGS: 279 16:36:18 -161.842506 0.000003 BFGS: 280 16:36:18 -161.842506 0.000002 BFGS: 281 16:36:18 -161.842505 0.000002 BFGS: 282 16:36:18 -161.842491 0.000060 BFGS: 283 16:36:18 -161.842491 0.000061 BFGS: 284 16:36:18 -161.842492 0.000061 BFGS: 285 16:36:18 -161.842492 0.000061 BFGS: 286 16:36:18 -161.842507 0.000001 BFGS: 287 16:36:19 -161.842506 0.000001 BFGS: 288 16:36:19 -161.842506 0.000001 BFGS: 289 16:36:19 -161.842506 0.000001 BFGS: 290 16:36:19 -161.842507 0.000001 BFGS: 291 16:36:19 -161.842506 0.000001 BFGS: 292 16:36:19 -161.842492 0.000060 BFGS: 293 16:36:19 -161.842507 0.000001 BFGS: 294 16:36:19 -161.842482 0.000047 BFGS: 295 16:36:19 -161.842503 0.000005 BFGS: 296 16:36:20 -161.842507 0.000002 BFGS: 297 16:36:20 -161.842505 0.000002 BFGS: 298 16:36:20 -161.842505 0.000002 BFGS: 299 16:36:20 -161.842506 0.000001 BFGS: 300 16:36:20 -161.842506 0.000001 BFGS: 301 16:36:20 -161.842507 0.000001 BFGS: 302 16:36:20 -161.842506 0.000001 BFGS: 303 16:36:20 -161.842506 0.000001 BFGS: 304 16:36:21 -161.842505 0.000000 BFGS: 305 16:36:21 -161.842506 0.000001 BFGS: 306 16:36:21 -161.842505 0.000001 BFGS: 307 16:36:21 -161.842506 0.000001 BFGS: 308 16:36:21 -161.842504 0.000000 BFGS: 309 16:36:21 -161.842506 0.000001 BFGS: 310 16:36:21 -161.842506 0.000001 BFGS: 311 16:36:21 -161.842507 0.000001 BFGS: 312 16:36:21 -161.842491 0.000061 BFGS: 313 16:36:22 -161.842505 0.000001 BFGS: 314 16:36:22 -161.842507 0.000001 BFGS: 315 16:36:22 -161.842505 0.000000 BFGS: 316 16:36:22 -161.842507 0.000000 BFGS: 317 16:36:22 -161.842505 0.000001 BFGS: 318 16:36:22 -161.842505 0.000000 BFGS: 319 16:36:22 -161.842505 0.000000 BFGS: 320 16:36:22 -161.842506 0.000000 BFGS: 321 16:36:23 -161.842504 0.000001 BFGS: 322 16:36:23 -161.842505 0.000001 BFGS: 323 16:36:23 -161.842506 0.000000 BFGS: 324 16:36:23 -161.842491 0.000061 BFGS: 325 16:36:23 -161.842505 0.000001 BFGS: 326 16:36:23 -161.842506 0.000000 BFGS: 327 16:36:23 -161.842504 0.000000 BFGS: 328 16:36:23 -161.842492 0.000060 BFGS: 329 16:36:24 -161.842505 0.000001 BFGS: 330 16:36:24 -161.842507 0.000001 BFGS: 331 16:36:24 -161.842504 0.000000 BFGS: 332 16:36:24 -161.842507 0.000000 BFGS: 333 16:36:24 -161.842506 0.000000 BFGS: 334 16:36:24 -161.842507 0.000000 BFGS: 335 16:36:24 -161.842504 0.000000 BFGS: 336 16:36:24 -161.842507 0.000000 BFGS: 337 16:36:24 -161.842491 0.000060 BFGS: 338 16:36:25 -161.842505 0.000001 BFGS: 339 16:36:25 -161.842507 0.000000 BFGS: 340 16:36:25 -161.842490 0.000061 BFGS: 341 16:36:25 -161.842505 0.000001 BFGS: 342 16:36:25 -161.842481 0.000076 BFGS: 343 16:36:25 -161.842494 0.000061 BFGS: 344 16:36:25 -161.842507 0.000002 BFGS: 345 16:36:25 -161.842505 0.000002 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9902 17:00:08 -161.842491 0.000060 BFGS: 9903 17:00:08 -161.842506 0.000001 BFGS: 9904 17:00:08 -161.842506 0.000001 BFGS: 9905 17:00:08 -161.842506 0.000001 BFGS: 9906 17:00:08 -161.842506 0.000001 BFGS: 9907 17:00:08 -161.842506 0.000001 BFGS: 9908 17:00:08 -161.842506 0.000001 BFGS: 9909 17:00:08 -161.842506 0.000001 BFGS: 9910 17:00:08 -161.842506 0.000001 BFGS: 9911 17:00:09 -161.842480 0.000075 BFGS: 9912 17:00:09 -161.842507 0.000002 BFGS: 9913 17:00:09 -161.842506 0.000001 BFGS: 9914 17:00:09 -161.842492 0.000060 BFGS: 9915 17:00:09 -161.842480 0.000075 BFGS: 9916 17:00:09 -161.842506 0.000002 BFGS: 9917 17:00:09 -161.842506 0.000001 BFGS: 9918 17:00:09 -161.842506 0.000001 BFGS: 9919 17:00:09 -161.842480 0.000076 BFGS: 9920 17:00:09 -161.842504 0.000002 BFGS: 9921 17:00:10 -161.842491 0.000060 BFGS: 9922 17:00:10 -161.842505 0.000001 BFGS: 9923 17:00:10 -161.842505 0.000001 BFGS: 9924 17:00:10 -161.842506 0.000001 BFGS: 9925 17:00:10 -161.842480 0.000047 BFGS: 9926 17:00:10 -161.842507 0.000002 BFGS: 9927 17:00:10 -161.842506 0.000001 BFGS: 9928 17:00:10 -161.842506 0.000001 BFGS: 9929 17:00:10 -161.842507 0.000001 BFGS: 9930 17:00:11 -161.842506 0.000001 BFGS: 9931 17:00:11 -161.842492 0.000060 BFGS: 9932 17:00:11 -161.842491 0.000060 BFGS: 9933 17:00:11 -161.842505 0.000002 BFGS: 9934 17:00:11 -161.842492 0.000060 BFGS: 9935 17:00:11 -161.842491 0.000060 BFGS: 9936 17:00:11 -161.842506 0.000002 BFGS: 9937 17:00:11 -161.842507 0.000002 BFGS: 9938 17:00:11 -161.842507 0.000001 BFGS: 9939 17:00:11 -161.842508 0.000001 BFGS: 9940 17:00:12 -161.842506 0.000001 BFGS: 9941 17:00:12 -161.842507 0.000001 BFGS: 9942 17:00:12 -161.842506 0.000001 BFGS: 9943 17:00:12 -161.842506 0.000001 BFGS: 9944 17:00:12 -161.842508 0.000001 BFGS: 9945 17:00:12 -161.842506 0.000001 BFGS: 9946 17:00:12 -161.842492 0.000060 BFGS: 9947 17:00:12 -161.842506 0.000001 BFGS: 9948 17:00:12 -161.842507 0.000001 BFGS: 9949 17:00:12 -161.842493 0.000060 BFGS: 9950 17:00:13 -161.842506 0.000001 BFGS: 9951 17:00:13 -161.842507 0.000001 BFGS: 9952 17:00:13 -161.842507 0.000001 BFGS: 9953 17:00:13 -161.842492 0.000060 BFGS: 9954 17:00:13 -161.842506 0.000001 BFGS: 9955 17:00:13 -161.842507 0.000001 BFGS: 9956 17:00:13 -161.842492 0.000060 BFGS: 9957 17:00:13 -161.842506 0.000001 BFGS: 9958 17:00:13 -161.842507 0.000001 BFGS: 9959 17:00:14 -161.842507 0.000001 BFGS: 9960 17:00:14 -161.842507 0.000001 BFGS: 9961 17:00:14 -161.842507 0.000001 BFGS: 9962 17:00:14 -161.842493 0.000060 BFGS: 9963 17:00:14 -161.842492 0.000060 BFGS: 9964 17:00:14 -161.842482 0.000047 BFGS: 9965 17:00:14 -161.842507 0.000001 BFGS: 9966 17:00:14 -161.842494 0.000060 BFGS: 9967 17:00:14 -161.842491 0.000060 BFGS: 9968 17:00:15 -161.842506 0.000002 BFGS: 9969 17:00:15 -161.842491 0.000060 BFGS: 9970 17:00:15 -161.842506 0.000002 BFGS: 9971 17:00:15 -161.842506 0.000002 BFGS: 9972 17:00:15 -161.842507 0.000001 BFGS: 9973 17:00:15 -161.842507 0.000001 BFGS: 9974 17:00:15 -161.842493 0.000060 BFGS: 9975 17:00:15 -161.842506 0.000002 BFGS: 9976 17:00:16 -161.842507 0.000001 BFGS: 9977 17:00:16 -161.842508 0.000001 BFGS: 9978 17:00:16 -161.842492 0.000060 BFGS: 9979 17:00:16 -161.842492 0.000060 BFGS: 9980 17:00:16 -161.842506 0.000002 BFGS: 9981 17:00:16 -161.842507 0.000001 BFGS: 9982 17:00:16 -161.842492 0.000060 BFGS: 9983 17:00:17 -161.842506 0.000001 BFGS: 9984 17:00:17 -161.842483 0.000047 BFGS: 9985 17:00:17 -161.842507 0.000001 BFGS: 9986 17:00:17 -161.842491 0.000060 BFGS: 9987 17:00:17 -161.842491 0.000060 BFGS: 9988 17:00:17 -161.842490 0.000060 BFGS: 9989 17:00:17 -161.842491 0.000060 BFGS: 9990 17:00:17 -161.842506 0.000002 BFGS: 9991 17:00:18 -161.842491 0.000060 BFGS: 9992 17:00:18 -161.842506 0.000002 BFGS: 9993 17:00:18 -161.842505 0.000002 BFGS: 9994 17:00:18 -161.842492 0.000060 BFGS: 9995 17:00:18 -161.842505 0.000002 BFGS: 9996 17:00:18 -161.842507 0.000002 BFGS: 9997 17:00:18 -161.842505 0.000002 BFGS: 9998 17:00:18 -161.842507 0.000001 BFGS: 9999 17:00:19 -161.842491 0.000060 BFGS: 10000 17:00:19 -161.842505 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1743405505942881e-06 eV/Angstrom Maximum stress component: 3.577506053810224e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.81466959 0.27906264 0.24366998] [0.81466959 0.72093736 0.74366998] [0.13423174 0.29045879 0.73658328] [0.13423174 0.70954121 0.23658328] [0.63399561 0.22095635 0.74298356] [0.63399561 0.77904365 0.24298356] [0.32468707 0.25227381 0.16544837] [0.32468707 0.74772619 0.66544837] [0.98552747 0.46352428 0.99006113] [0.98552747 0.53647572 0.49006113] [0.44989853 0.11313974 0.0690737 ] [0.44989853 0.88686026 0.5690737 ]] cellpar = Cell([[6.645747619073679, 1.2200599244560826e-18, 0.04002285465939727], [7.109078661407218e-19, 4.347342129829671, 1.11897592058828e-18], [-6.670109443374586, -9.983966889841313e-20, 4.340487837684935]]) forces = [[ 5.52614122e-07 -3.05048511e-07 2.76593859e-07] [ 5.52614122e-07 3.05048511e-07 2.76593859e-07] [ 4.31361389e-07 -6.54598690e-07 -7.68908386e-08] [ 4.31361389e-07 6.54598690e-07 -7.68908386e-08] [ 7.84139308e-07 -5.59664082e-07 -2.73108816e-07] [ 7.84139308e-07 5.59664082e-07 -2.73108816e-07] [-6.55131454e-07 -4.33420144e-07 -2.84535819e-08] [-6.55131454e-07 4.33420144e-07 -2.84535819e-08] [-1.10923422e-06 1.17434055e-06 -4.26046920e-07] [-1.10923422e-06 -1.17434055e-06 -4.26046920e-07] [-3.74914209e-09 7.47182278e-07 5.27906292e-07] [-3.74914209e-09 -7.47182278e-07 5.27906292e-07]] stress = [ 1.97208769e-08 -3.35398701e-08 -1.02590531e-10 4.36840877e-27 -3.57750605e-08 -5.96761106e-27] energy per atom = -13.486875436719245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0