element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 14:46:00 -1389.610164 2.2548 BFGS: 1 14:46:00 -1391.283953 1.1729 BFGS: 2 14:46:00 -1391.744201 0.6442 BFGS: 3 14:46:00 -1391.965310 0.5183 BFGS: 4 14:46:00 -1392.115449 0.4068 BFGS: 5 14:46:00 -1392.173908 0.2190 BFGS: 6 14:46:00 -1392.200368 0.1540 BFGS: 7 14:46:00 -1392.208449 0.1149 BFGS: 8 14:46:01 -1392.213051 0.1147 BFGS: 9 14:46:01 -1392.216281 0.1117 BFGS: 10 14:46:01 -1392.217919 0.1066 BFGS: 11 14:46:01 -1392.221091 0.1024 BFGS: 12 14:46:01 -1392.221987 0.0981 BFGS: 13 14:46:01 -1392.222746 0.0933 BFGS: 14 14:46:01 -1392.225361 0.0877 BFGS: 15 14:46:01 -1392.227305 0.0796 BFGS: 16 14:46:01 -1392.230074 0.1020 BFGS: 17 14:46:01 -1392.236072 0.1017 BFGS: 18 14:46:01 -1392.241491 0.0642 BFGS: 19 14:46:01 -1392.245882 0.0565 BFGS: 20 14:46:01 -1392.246577 0.0565 BFGS: 21 14:46:01 -1392.247341 0.0559 BFGS: 22 14:46:01 -1392.248179 0.0555 BFGS: 23 14:46:01 -1392.249176 0.0557 BFGS: 24 14:46:01 -1392.250339 0.0562 BFGS: 25 14:46:01 -1392.250210 0.0561 BFGS: 26 14:46:01 -1392.250565 0.0553 BFGS: 27 14:46:02 -1392.250916 0.0539 BFGS: 28 14:46:02 -1392.251272 0.0515 BFGS: 29 14:46:02 -1392.251758 0.0481 BFGS: 30 14:46:02 -1392.252538 0.0428 BFGS: 31 14:46:02 -1392.253603 0.0466 BFGS: 32 14:46:02 -1392.250214 0.0449 BFGS: 33 14:46:02 -1392.251466 0.0358 BFGS: 34 14:46:02 -1392.252181 0.0248 BFGS: 35 14:46:02 -1392.252487 0.0127 BFGS: 36 14:46:02 -1392.252580 0.0116 BFGS: 37 14:46:02 -1392.252650 0.0157 BFGS: 38 14:46:02 -1392.252841 0.0307 BFGS: 39 14:46:02 -1392.253082 0.0492 BFGS: 40 14:46:02 -1392.250883 0.0652 BFGS: 41 14:46:02 -1392.250376 0.0612 BFGS: 42 14:46:02 -1392.250857 0.0320 BFGS: 43 14:46:02 -1392.250935 0.0063 BFGS: 44 14:46:03 -1392.250959 0.0009 BFGS: 45 14:46:03 -1392.250953 0.0008 BFGS: 46 14:46:03 -1392.250957 0.0008 BFGS: 47 14:46:03 -1392.250980 0.0008 BFGS: 48 14:46:03 -1392.250947 0.0007 BFGS: 49 14:46:03 -1392.250967 0.0008 BFGS: 50 14:46:03 -1392.250966 0.0011 BFGS: 51 14:46:03 -1392.250954 0.0012 BFGS: 52 14:46:03 -1392.250957 0.0007 BFGS: 53 14:46:03 -1392.250961 0.0002 BFGS: 54 14:46:03 -1392.250955 0.0000 BFGS: 55 14:46:03 -1392.250988 0.0000 BFGS: 56 14:46:03 -1392.250964 0.0000 BFGS: 57 14:46:03 -1392.250975 0.0000 BFGS: 58 14:46:03 -1392.250980 0.0000 BFGS: 59 14:46:03 -1392.250978 0.0000 BFGS: 60 14:46:04 -1392.250968 0.0000 BFGS: 61 14:46:04 -1392.251541 0.0003 BFGS: 62 14:46:04 -1392.250951 0.0001 BFGS: 63 14:46:04 -1392.250979 0.0000 BFGS: 64 14:46:04 -1392.250971 0.0000 BFGS: 65 14:46:04 -1392.250974 0.0000 BFGS: 66 14:46:04 -1392.251541 0.0003 BFGS: 67 14:46:04 -1392.250975 0.0000 BFGS: 68 14:46:04 -1392.250981 0.0000 BFGS: 69 14:46:04 -1392.250973 0.0000 BFGS: 70 14:46:04 -1392.251523 0.0003 BFGS: 71 14:46:04 -1392.250977 0.0000 BFGS: 72 14:46:04 -1392.250975 0.0000 BFGS: 73 14:46:04 -1392.250977 0.0000 BFGS: 74 14:46:05 -1392.250973 0.0000 BFGS: 75 14:46:05 -1392.250977 0.0000 BFGS: 76 14:46:05 -1392.250975 0.0000 BFGS: 77 14:46:05 -1392.250969 0.0000 BFGS: 78 14:46:05 -1392.250977 0.0000 BFGS: 79 14:46:05 -1392.250975 0.0000 BFGS: 80 14:46:05 -1392.250977 0.0000 BFGS: 81 14:46:06 -1392.250972 0.0000 BFGS: 82 14:46:06 -1392.250976 0.0000 BFGS: 83 14:46:06 -1392.250977 0.0000 BFGS: 84 14:46:06 -1392.251535 0.0003 BFGS: 85 14:46:06 -1392.250973 0.0000 BFGS: 86 14:46:06 -1392.250978 0.0000 BFGS: 87 14:46:07 -1392.250978 0.0000 BFGS: 88 14:46:07 -1392.250967 0.0000 BFGS: 89 14:46:07 -1392.250973 0.0000 BFGS: 90 14:46:07 -1392.250977 0.0000 BFGS: 91 14:46:07 -1392.250971 0.0000 BFGS: 92 14:46:07 -1392.250978 0.0000 BFGS: 93 14:46:07 -1392.250978 0.0000 BFGS: 94 14:46:08 -1392.250974 0.0000 BFGS: 95 14:46:08 -1392.250971 0.0000 BFGS: 96 14:46:08 -1392.250977 0.0000 BFGS: 97 14:46:08 -1392.250970 0.0000 BFGS: 98 14:46:08 -1392.250976 0.0000 BFGS: 99 14:46:08 -1392.250976 0.0000 BFGS: 100 14:46:08 -1392.250975 0.0000 BFGS: 101 14:46:08 -1392.250977 0.0000 BFGS: 102 14:46:08 -1392.250976 0.0000 BFGS: 103 14:46:09 -1392.250970 0.0000 BFGS: 104 14:46:09 -1392.250977 0.0000 BFGS: 105 14:46:09 -1392.250976 0.0000 BFGS: 106 14:46:09 -1392.250975 0.0000 BFGS: 107 14:46:09 -1392.250976 0.0000 BFGS: 108 14:46:09 -1392.250971 0.0000 BFGS: 109 14:46:09 -1392.250975 0.0000 BFGS: 110 14:46:10 -1392.250977 0.0000 BFGS: 111 14:46:10 -1392.250976 0.0000 BFGS: 112 14:46:10 -1392.250975 0.0000 BFGS: 113 14:46:10 -1392.250972 0.0000 BFGS: 114 14:46:10 -1392.250976 0.0000 BFGS: 115 14:46:10 -1392.250975 0.0000 BFGS: 116 14:46:10 -1392.250976 0.0000 BFGS: 117 14:46:11 -1392.250976 0.0000 BFGS: 118 14:46:11 -1392.250975 0.0000 BFGS: 119 14:46:11 -1392.250972 0.0000 BFGS: 120 14:46:11 -1392.250976 0.0000 BFGS: 121 14:46:11 -1392.250975 0.0000 BFGS: 122 14:46:11 -1392.250976 0.0000 BFGS: 123 14:46:12 -1392.250976 0.0000 BFGS: 124 14:46:12 -1392.251529 0.0003 BFGS: 125 14:46:12 -1392.250977 0.0000 BFGS: 126 14:46:12 -1392.250976 0.0000 BFGS: 127 14:46:12 -1392.250975 0.0000 BFGS: 128 14:46:12 -1392.250977 0.0000 BFGS: 129 14:46:13 -1392.250978 0.0000 BFGS: 130 14:46:13 -1392.250975 0.0000 BFGS: 131 14:46:13 -1392.250978 0.0000 BFGS: 132 14:46:13 -1392.250975 0.0000 BFGS: 133 14:46:13 -1392.250978 0.0000 BFGS: 134 14:46:13 -1392.250976 0.0000 BFGS: 135 14:46:14 -1392.250975 0.0000 BFGS: 136 14:46:14 -1392.250978 0.0000 BFGS: 137 14:46:14 -1392.250975 0.0000 BFGS: 138 14:46:14 -1392.250977 0.0000 BFGS: 139 14:46:14 -1392.250975 0.0000 BFGS: 140 14:46:14 -1392.250978 0.0000 BFGS: 141 14:46:15 -1392.250975 0.0000 BFGS: 142 14:46:15 -1392.250978 0.0000 BFGS: 143 14:46:15 -1392.250975 0.0000 BFGS: 144 14:46:15 -1392.250977 0.0000 BFGS: 145 14:46:15 -1392.250975 0.0000 BFGS: 146 14:46:15 -1392.250977 0.0000 BFGS: 147 14:46:16 -1392.250978 0.0000 BFGS: 148 14:46:16 -1392.250975 0.0000 BFGS: 149 14:46:16 -1392.250978 0.0000 BFGS: 150 14:46:16 -1392.250975 0.0000 BFGS: 151 14:46:16 -1392.250977 0.0000 BFGS: 152 14:46:16 -1392.250975 0.0000 BFGS: 153 14:46:16 -1392.250977 0.0000 BFGS: 154 14:46:17 -1392.250978 0.0000 BFGS: 155 14:46:17 -1392.250975 0.0000 BFGS: 156 14:46:17 -1392.251538 0.0003 BFGS: 157 14:46:17 -1392.250973 0.0000 BFGS: 158 14:46:17 -1392.250981 0.0000 BFGS: 159 14:46:17 -1392.250978 0.0000 BFGS: 160 14:46:18 -1392.250980 0.0000 BFGS: 161 14:46:18 -1392.250972 0.0000 BFGS: 162 14:46:18 -1392.250977 0.0000 BFGS: 163 14:46:18 -1392.250976 0.0000 BFGS: 164 14:46:18 -1392.250972 0.0000 BFGS: 165 14:46:19 -1392.250977 0.0000 BFGS: 166 14:46:19 -1392.250972 0.0000 BFGS: 167 14:46:19 -1392.250978 0.0000 BFGS: 168 14:46:19 -1392.250977 0.0000 BFGS: 169 14:46:19 -1392.250972 0.0000 BFGS: 170 14:46:19 -1392.250979 0.0000 BFGS: 171 14:46:20 -1392.251532 0.0003 BFGS: 172 14:46:20 -1392.250975 0.0000 BFGS: 173 14:46:20 -1392.250978 0.0000 BFGS: 174 14:46:20 -1392.250978 0.0000 BFGS: 175 14:46:20 -1392.250978 0.0000 BFGS: 176 14:46:20 -1392.250972 0.0000 BFGS: 177 14:46:21 -1392.250979 0.0000 BFGS: 178 14:46:21 -1392.250973 0.0000 BFGS: 179 14:46:21 -1392.250977 0.0000 BFGS: 180 14:46:21 -1392.250976 0.0000 BFGS: 181 14:46:21 -1392.251538 0.0003 BFGS: 182 14:46:22 -1392.250978 0.0000 BFGS: 183 14:46:22 -1392.250979 0.0000 BFGS: 184 14:46:22 -1392.250979 0.0000 BFGS: 185 14:46:22 -1392.250971 0.0000 BFGS: 186 14:46:23 -1392.250971 0.0000 BFGS: 187 14:46:23 -1392.250977 0.0000 BFGS: 188 14:46:23 -1392.250977 0.0000 BFGS: 189 14:46:23 -1392.250972 0.0000 BFGS: 190 14:46:24 -1392.250979 0.0000 BFGS: 191 14:46:24 -1392.250970 0.0000 BFGS: 192 14:46:24 -1392.250979 0.0000 BFGS: 193 14:46:24 -1392.250975 0.0000 BFGS: 194 14:46:24 -1392.250973 0.0000 BFGS: 195 14:46:24 -1392.250977 0.0000 BFGS: 196 14:46:25 -1392.250977 0.0000 BFGS: 197 14:46:25 -1392.250979 0.0000 BFGS: 198 14:46:25 -1392.250971 0.0000 BFGS: 199 14:46:25 -1392.250977 0.0000 BFGS: 200 14:46:25 -1392.250978 0.0000 BFGS: 201 14:46:26 -1392.250971 0.0000 BFGS: 202 14:46:26 -1392.250979 0.0000 BFGS: 203 14:46:26 -1392.250971 0.0000 BFGS: 204 14:46:26 -1392.250977 0.0000 BFGS: 205 14:46:26 -1392.250978 0.0000 BFGS: 206 14:46:26 -1392.250977 0.0000 BFGS: 207 14:46:27 -1392.250972 0.0000 BFGS: 208 14:46:27 -1392.250977 0.0000 BFGS: 209 14:46:27 -1392.250978 0.0000 BFGS: 210 14:46:27 -1392.250972 0.0000 BFGS: 211 14:46:27 -1392.250977 0.0000 BFGS: 212 14:46:27 -1392.250975 0.0000 BFGS: 213 14:46:28 -1392.250975 0.0000 BFGS: 214 14:46:28 -1392.250976 0.0000 BFGS: 215 14:46:28 -1392.250978 0.0000 BFGS: 216 14:46:28 -1392.250976 0.0000 BFGS: 217 14:46:28 -1392.250976 0.0000 BFGS: 218 14:46:28 -1392.250978 0.0000 BFGS: 219 14:46:29 -1392.250974 0.0000 BFGS: 220 14:46:29 -1392.251536 0.0003 BFGS: 221 14:46:29 -1392.250980 0.0000 BFGS: 222 14:46:29 -1392.250977 0.0000 BFGS: 223 14:46:29 -1392.250977 0.0000 BFGS: 224 14:46:29 -1392.251538 0.0003 BFGS: 225 14:46:29 -1392.250977 0.0000 BFGS: 226 14:46:30 -1392.250977 0.0000 BFGS: 227 14:46:30 -1392.250979 0.0000 BFGS: 228 14:46:30 -1392.250977 0.0000 BFGS: 229 14:46:30 -1392.250975 0.0000 BFGS: 230 14:46:30 -1392.250977 0.0000 BFGS: 231 14:46:30 -1392.250978 0.0000 BFGS: 232 14:46:30 -1392.250976 0.0000 BFGS: 233 14:46:30 -1392.250978 0.0000 BFGS: 234 14:46:31 -1392.250975 0.0000 BFGS: 235 14:46:31 -1392.250978 0.0000 BFGS: 236 14:46:31 -1392.250975 0.0000 BFGS: 237 14:46:31 -1392.250978 0.0000 BFGS: 238 14:46:31 -1392.251536 0.0003 BFGS: 239 14:46:31 -1392.250980 0.0000 BFGS: 240 14:46:31 -1392.250975 0.0000 BFGS: 241 14:46:32 -1392.250976 0.0000 BFGS: 242 14:46:32 -1392.250978 0.0000 BFGS: 243 14:46:32 -1392.250976 0.0000 BFGS: 244 14:46:32 -1392.250977 0.0000 BFGS: 245 14:46:32 -1392.251536 0.0003 BFGS: 246 14:46:32 -1392.250977 0.0000 BFGS: 247 14:46:32 -1392.250978 0.0000 BFGS: 248 14:46:32 -1392.250976 0.0000 BFGS: 249 14:46:33 -1392.250975 0.0000 BFGS: 250 14:46:33 -1392.250978 0.0000 BFGS: 251 14:46:33 -1392.250976 0.0000 BFGS: 252 14:46:33 -1392.250978 0.0000 BFGS: 253 14:46:33 -1392.250975 0.0000 BFGS: 254 14:46:33 -1392.250978 0.0000 BFGS: 255 14:46:33 -1392.250975 0.0000 BFGS: 256 14:46:34 -1392.250976 0.0000 BFGS: 257 14:46:34 -1392.250978 0.0000 BFGS: 258 14:46:34 -1392.250975 0.0000 BFGS: 259 14:46:34 -1392.251538 0.0003 BFGS: 260 14:46:34 -1392.250977 0.0000 BFGS: 261 14:46:34 -1392.251536 0.0003 BFGS: 262 14:46:34 -1392.250979 0.0000 BFGS: 263 14:46:35 -1392.250977 0.0000 BFGS: 264 14:46:35 -1392.250975 0.0000 BFGS: 265 14:46:35 -1392.250978 0.0000 BFGS: 266 14:46:35 -1392.250976 0.0000 BFGS: 267 14:46:35 -1392.250978 0.0000 BFGS: 268 14:46:35 -1392.250975 0.0000 BFGS: 269 14:46:35 -1392.250978 0.0000 BFGS: 270 14:46:36 -1392.250975 0.0000 BFGS: 271 14:46:36 -1392.250978 0.0000 BFGS: 272 14:46:36 -1392.250976 0.0000 BFGS: 273 14:46:36 -1392.250975 0.0000 BFGS: 274 14:46:36 -1392.250978 0.0000 BFGS: 275 14:46:36 -1392.250976 0.0000 BFGS: 276 14:46:36 -1392.250976 0.0000 BFGS: 277 14:46:36 -1392.250977 0.0000 BFGS: 278 14:46:37 -1392.250976 0.0000 BFGS: 279 14:46:37 -1392.250976 0.0000 BFGS: 280 14:46:37 -1392.250976 0.0000 BFGS: 281 14:46:37 -1392.250978 0.0000 BFGS: 282 14:46:37 -1392.250975 0.0000 BFGS: 283 14:46:37 -1392.250976 0.0000 BFGS: 284 14:46:37 -1392.251538 0.0003 BFGS: 285 14:46:38 -1392.250977 0.0000 BFGS: 286 14:46:38 -1392.250976 0.0000 BFGS: 287 14:46:38 -1392.250979 0.0000 BFGS: 288 14:46:38 -1392.250976 0.0000 BFGS: 289 14:46:38 -1392.250976 0.0000 BFGS: 290 14:46:38 -1392.250975 0.0000 BFGS: 291 14:46:38 -1392.250978 0.0000 BFGS: 292 14:46:39 -1392.250976 0.0000 BFGS: 293 14:46:39 -1392.250976 0.0000 BFGS: 294 14:46:39 -1392.251537 0.0003 BFGS: 295 14:46:39 -1392.250977 0.0000 BFGS: 296 14:46:39 -1392.250976 0.0000 BFGS: 297 14:46:39 -1392.250978 0.0000 BFGS: 298 14:46:39 -1392.250975 0.0000 BFGS: 299 14:46:40 -1392.250978 0.0000 BFGS: 300 14:46:40 -1392.250975 0.0000 BFGS: 301 14:46:40 -1392.250978 0.0000 BFGS: 302 14:46:40 -1392.250976 0.0000 BFGS: 303 14:46:40 -1392.250975 0.0000 BFGS: 304 14:46:40 -1392.250978 0.0000 BFGS: 305 14:46:40 -1392.251536 0.0003 BFGS: 306 14:46:41 -1392.250979 0.0000 BFGS: 307 14:46:41 -1392.251536 0.0003 BFGS: 308 14:46:41 -1392.250977 0.0000 BFGS: 309 14:46:41 -1392.250978 0.0000 BFGS: 310 14:46:41 -1392.250975 0.0000 BFGS: 311 14:46:41 -1392.250978 0.0000 BFGS: 312 14:46:41 -1392.250976 0.0000 BFGS: 313 14:46:42 -1392.250975 0.0000 BFGS: 314 14:46:42 -1392.250978 0.0000 BFGS: 315 14:46:42 -1392.250977 0.0000 BFGS: 316 14:46:42 -1392.250977 0.0000 BFGS: 317 14:46:42 -1392.250976 0.0000 BFGS: 318 14:46:42 -1392.250976 0.0000 BFGS: 319 14:46:42 -1392.250976 0.0000 BFGS: 320 14:46:43 -1392.250978 0.0000 BFGS: 321 14:46:43 -1392.250975 0.0000 BFGS: 322 14:46:43 -1392.250978 0.0000 BFGS: 323 14:46:43 -1392.250975 0.0000 BFGS: 324 14:46:43 -1392.250976 0.0000 BFGS: 325 14:46:44 -1392.250978 0.0000 BFGS: 326 14:46:44 -1392.250975 0.0000 BFGS: 327 14:46:44 -1392.250978 0.0000 BFGS: 328 14:46:44 -1392.250976 0.0000 BFGS: 329 14:46:44 -1392.250976 0.0000 BFGS: 330 14:46:44 -1392.250975 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9848 15:18:42 -1392.250975 0.0000 BFGS: 9849 15:18:42 -1392.250976 0.0000 BFGS: 9850 15:18:42 -1392.250973 0.0000 BFGS: 9851 15:18:42 -1392.250979 0.0000 BFGS: 9852 15:18:42 -1392.250973 0.0000 BFGS: 9853 15:18:42 -1392.251537 0.0003 BFGS: 9854 15:18:42 -1392.250977 0.0000 BFGS: 9855 15:18:42 -1392.250975 0.0000 BFGS: 9856 15:18:42 -1392.250976 0.0000 BFGS: 9857 15:18:42 -1392.250974 0.0000 BFGS: 9858 15:18:43 -1392.250977 0.0000 BFGS: 9859 15:18:43 -1392.250973 0.0000 BFGS: 9860 15:18:43 -1392.250979 0.0000 BFGS: 9861 15:18:43 -1392.250973 0.0000 BFGS: 9862 15:18:43 -1392.250977 0.0000 BFGS: 9863 15:18:43 -1392.250973 0.0000 BFGS: 9864 15:18:43 -1392.250977 0.0000 BFGS: 9865 15:18:43 -1392.250975 0.0000 BFGS: 9866 15:18:43 -1392.250975 0.0000 BFGS: 9867 15:18:44 -1392.250975 0.0000 BFGS: 9868 15:18:44 -1392.250976 0.0000 BFGS: 9869 15:18:44 -1392.251534 0.0003 BFGS: 9870 15:18:44 -1392.250978 0.0000 BFGS: 9871 15:18:44 -1392.250974 0.0000 BFGS: 9872 15:18:44 -1392.250974 0.0000 BFGS: 9873 15:18:44 -1392.251537 0.0003 BFGS: 9874 15:18:44 -1392.250975 0.0000 BFGS: 9875 15:18:44 -1392.250975 0.0000 BFGS: 9876 15:18:44 -1392.250976 0.0000 BFGS: 9877 15:18:44 -1392.250974 0.0000 BFGS: 9878 15:18:44 -1392.251537 0.0003 BFGS: 9879 15:18:44 -1392.250977 0.0000 BFGS: 9880 15:18:44 -1392.250974 0.0000 BFGS: 9881 15:18:45 -1392.250976 0.0000 BFGS: 9882 15:18:45 -1392.250975 0.0000 BFGS: 9883 15:18:45 -1392.250976 0.0000 BFGS: 9884 15:18:45 -1392.250976 0.0000 BFGS: 9885 15:18:45 -1392.250975 0.0000 BFGS: 9886 15:18:45 -1392.250975 0.0000 BFGS: 9887 15:18:45 -1392.250977 0.0000 BFGS: 9888 15:18:45 -1392.250973 0.0000 BFGS: 9889 15:18:45 -1392.250977 0.0000 BFGS: 9890 15:18:45 -1392.250975 0.0000 BFGS: 9891 15:18:45 -1392.251534 0.0003 BFGS: 9892 15:18:45 -1392.250977 0.0000 BFGS: 9893 15:18:46 -1392.250974 0.0000 BFGS: 9894 15:18:46 -1392.250977 0.0000 BFGS: 9895 15:18:46 -1392.250974 0.0000 BFGS: 9896 15:18:46 -1392.250976 0.0000 BFGS: 9897 15:18:46 -1392.250975 0.0000 BFGS: 9898 15:18:46 -1392.251536 0.0003 BFGS: 9899 15:18:46 -1392.250976 0.0000 BFGS: 9900 15:18:46 -1392.250975 0.0000 BFGS: 9901 15:18:46 -1392.251537 0.0003 BFGS: 9902 15:18:47 -1392.250975 0.0000 BFGS: 9903 15:18:47 -1392.250976 0.0000 BFGS: 9904 15:18:47 -1392.250974 0.0000 BFGS: 9905 15:18:47 -1392.250976 0.0000 BFGS: 9906 15:18:47 -1392.250976 0.0000 BFGS: 9907 15:18:47 -1392.250974 0.0000 BFGS: 9908 15:18:47 -1392.250977 0.0000 BFGS: 9909 15:18:47 -1392.250973 0.0000 BFGS: 9910 15:18:47 -1392.250977 0.0000 BFGS: 9911 15:18:47 -1392.250974 0.0000 BFGS: 9912 15:18:48 -1392.250976 0.0000 BFGS: 9913 15:18:48 -1392.250975 0.0000 BFGS: 9914 15:18:48 -1392.250977 0.0000 BFGS: 9915 15:18:48 -1392.250974 0.0000 BFGS: 9916 15:18:48 -1392.250977 0.0000 BFGS: 9917 15:18:48 -1392.250973 0.0000 BFGS: 9918 15:18:48 -1392.250977 0.0000 BFGS: 9919 15:18:48 -1392.250974 0.0000 BFGS: 9920 15:18:48 -1392.250977 0.0000 BFGS: 9921 15:18:48 -1392.250973 0.0000 BFGS: 9922 15:18:49 -1392.250977 0.0000 BFGS: 9923 15:18:49 -1392.250973 0.0000 BFGS: 9924 15:18:49 -1392.250977 0.0000 BFGS: 9925 15:18:49 -1392.250975 0.0000 BFGS: 9926 15:18:49 -1392.250976 0.0000 BFGS: 9927 15:18:49 -1392.250974 0.0000 BFGS: 9928 15:18:49 -1392.250977 0.0000 BFGS: 9929 15:18:49 -1392.250973 0.0000 BFGS: 9930 15:18:49 -1392.250977 0.0000 BFGS: 9931 15:18:50 -1392.250973 0.0000 BFGS: 9932 15:18:50 -1392.250977 0.0000 BFGS: 9933 15:18:50 -1392.250976 0.0000 BFGS: 9934 15:18:50 -1392.251534 0.0003 BFGS: 9935 15:18:50 -1392.250977 0.0000 BFGS: 9936 15:18:50 -1392.250975 0.0000 BFGS: 9937 15:18:50 -1392.250975 0.0000 BFGS: 9938 15:18:50 -1392.250975 0.0000 BFGS: 9939 15:18:50 -1392.250975 0.0000 BFGS: 9940 15:18:50 -1392.250976 0.0000 BFGS: 9941 15:18:51 -1392.250976 0.0000 BFGS: 9942 15:18:51 -1392.250974 0.0000 BFGS: 9943 15:18:51 -1392.250977 0.0000 BFGS: 9944 15:18:51 -1392.251534 0.0003 BFGS: 9945 15:18:51 -1392.250979 0.0000 BFGS: 9946 15:18:51 -1392.250973 0.0000 BFGS: 9947 15:18:51 -1392.250976 0.0000 BFGS: 9948 15:18:51 -1392.250974 0.0000 BFGS: 9949 15:18:51 -1392.250976 0.0000 BFGS: 9950 15:18:51 -1392.250977 0.0000 BFGS: 9951 15:18:52 -1392.250973 0.0000 BFGS: 9952 15:18:52 -1392.250977 0.0000 BFGS: 9953 15:18:52 -1392.250973 0.0000 BFGS: 9954 15:18:52 -1392.250977 0.0000 BFGS: 9955 15:18:52 -1392.250974 0.0000 BFGS: 9956 15:18:52 -1392.250976 0.0000 BFGS: 9957 15:18:52 -1392.250976 0.0000 BFGS: 9958 15:18:52 -1392.250976 0.0000 BFGS: 9959 15:18:52 -1392.250974 0.0000 BFGS: 9960 15:18:53 -1392.250976 0.0000 BFGS: 9961 15:18:53 -1392.250973 0.0000 BFGS: 9962 15:18:53 -1392.250977 0.0000 BFGS: 9963 15:18:53 -1392.250974 0.0000 BFGS: 9964 15:18:53 -1392.250976 0.0000 BFGS: 9965 15:18:53 -1392.250976 0.0000 BFGS: 9966 15:18:53 -1392.251536 0.0003 BFGS: 9967 15:18:53 -1392.250976 0.0000 BFGS: 9968 15:18:53 -1392.250975 0.0000 BFGS: 9969 15:18:53 -1392.250975 0.0000 BFGS: 9970 15:18:54 -1392.250976 0.0000 BFGS: 9971 15:18:54 -1392.251536 0.0003 BFGS: 9972 15:18:54 -1392.250977 0.0000 BFGS: 9973 15:18:54 -1392.250974 0.0000 BFGS: 9974 15:18:54 -1392.250977 0.0000 BFGS: 9975 15:18:54 -1392.250973 0.0000 BFGS: 9976 15:18:54 -1392.250977 0.0000 BFGS: 9977 15:18:54 -1392.250973 0.0000 BFGS: 9978 15:18:54 -1392.250977 0.0000 BFGS: 9979 15:18:54 -1392.250974 0.0000 BFGS: 9980 15:18:55 -1392.250976 0.0000 BFGS: 9981 15:18:55 -1392.250975 0.0000 BFGS: 9982 15:18:55 -1392.251536 0.0003 BFGS: 9983 15:18:55 -1392.250977 0.0000 BFGS: 9984 15:18:55 -1392.251533 0.0003 BFGS: 9985 15:18:55 -1392.250978 0.0000 BFGS: 9986 15:18:55 -1392.250974 0.0000 BFGS: 9987 15:18:55 -1392.250977 0.0000 BFGS: 9988 15:18:55 -1392.250973 0.0000 BFGS: 9989 15:18:56 -1392.251537 0.0003 BFGS: 9990 15:18:56 -1392.250977 0.0000 BFGS: 9991 15:18:56 -1392.250975 0.0000 BFGS: 9992 15:18:56 -1392.250976 0.0000 BFGS: 9993 15:18:56 -1392.250976 0.0000 BFGS: 9994 15:18:56 -1392.250975 0.0000 BFGS: 9995 15:18:56 -1392.250976 0.0000 BFGS: 9996 15:18:56 -1392.251536 0.0003 BFGS: 9997 15:18:56 -1392.250977 0.0000 BFGS: 9998 15:18:57 -1392.250974 0.0000 BFGS: 9999 15:18:57 -1392.250977 0.0000 BFGS: 10000 15:18:57 -1392.250973 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.431136611968354e-06 eV/Angstrom Maximum stress component: 6.8504253919210255e-09 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', '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 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.24386748e-01 1.00000000e+00 1.28951859e-35] [2.75613252e-01 1.00000000e+00 5.00000000e-01] [2.24386748e-01 5.00000000e-01 6.65697169e-36] [7.75613252e-01 5.00000000e-01 5.00000000e-01] [2.75613252e-01 1.00000000e+00 0.00000000e+00] [7.24386748e-01 1.00000000e+00 5.00000000e-01] [7.75613252e-01 5.00000000e-01 0.00000000e+00] [2.24386748e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.27129513e-01 9.99337315e-01] [0.00000000e+00 6.72870487e-01 4.99337315e-01] [1.98714058e-37 3.27129513e-01 5.00662685e-01] [0.00000000e+00 6.72870487e-01 6.62685018e-04] [5.00000000e-01 8.27129513e-01 9.99337315e-01] [5.00000000e-01 1.72870487e-01 4.99337315e-01] [5.00000000e-01 8.27129513e-01 5.00662685e-01] [5.00000000e-01 1.72870487e-01 6.62685018e-04] [4.05252710e-01 9.27795803e-01 2.50000000e-01] [5.94747290e-01 7.22041970e-02 7.50000000e-01] [5.94747290e-01 9.27795803e-01 2.50000000e-01] [4.05252710e-01 7.22041970e-02 7.50000000e-01] [9.05252710e-01 4.27795803e-01 2.50000000e-01] [9.47472896e-02 5.72204197e-01 7.50000000e-01] [9.47472896e-02 4.27795803e-01 2.50000000e-01] [9.05252710e-01 5.72204197e-01 7.50000000e-01] [5.94700151e-01 2.74213798e-01 2.50000000e-01] [4.05299849e-01 7.25786202e-01 7.50000000e-01] [4.05299849e-01 2.74213798e-01 2.50000000e-01] [5.94700151e-01 7.25786202e-01 7.50000000e-01] [9.47001510e-02 7.74213798e-01 2.50000000e-01] [9.05299849e-01 2.25786202e-01 7.50000000e-01] [9.05299849e-01 7.74213798e-01 2.50000000e-01] [9.47001510e-02 2.25786202e-01 7.50000000e-01] [2.35744224e-01 8.75201244e-01 2.50000000e-01] [7.64255776e-01 1.24798756e-01 7.50000000e-01] [7.64255776e-01 8.75201244e-01 2.50000000e-01] [2.35744224e-01 1.24798756e-01 7.50000000e-01] [7.35744224e-01 3.75201244e-01 2.50000000e-01] [2.64255776e-01 6.24798756e-01 7.50000000e-01] [2.64255776e-01 3.75201244e-01 2.50000000e-01] [7.35744224e-01 6.24798756e-01 7.50000000e-01] [0.00000000e+00 3.78991197e-01 2.50000000e-01] [4.34841192e-37 6.21008803e-01 7.50000000e-01] [5.00000000e-01 8.78991197e-01 2.50000000e-01] [5.00000000e-01 1.21008803e-01 7.50000000e-01] [0.00000000e+00 7.25473485e-01 2.50000000e-01] [0.00000000e+00 2.74526515e-01 7.50000000e-01] [5.00000000e-01 2.25473485e-01 2.50000000e-01] [5.00000000e-01 7.74526515e-01 7.50000000e-01] [2.94960721e-01 9.51500090e-01 2.50000000e-01] [7.05039279e-01 4.84999101e-02 7.50000000e-01] [7.05039279e-01 9.51500090e-01 2.50000000e-01] [2.94960721e-01 4.84999101e-02 7.50000000e-01] [7.94960721e-01 4.51500090e-01 2.50000000e-01] [2.05039279e-01 5.48499910e-01 7.50000000e-01] [2.05039279e-01 4.51500090e-01 2.50000000e-01] [7.94960721e-01 5.48499910e-01 7.50000000e-01] [7.06271956e-01 2.88951588e-01 2.50000000e-01] [2.93728044e-01 7.11048412e-01 7.50000000e-01] [2.93728044e-01 2.88951588e-01 2.50000000e-01] [7.06271956e-01 7.11048412e-01 7.50000000e-01] [2.06271956e-01 7.88951588e-01 2.50000000e-01] [7.93728044e-01 2.11048412e-01 7.50000000e-01] [7.93728044e-01 7.88951588e-01 2.50000000e-01] [2.06271956e-01 2.11048412e-01 7.50000000e-01]] cellpar = Cell([[14.161721807767146, -4.049597566069002e-36, 0.0], [-9.258880202972184e-36, 17.90616834801568, 0.0], [0.0, 0.0, 5.245583865710745]]) forces = [[-1.25680823e-29 -1.41254762e-29 -5.79325045e-29] [ 2.79290717e-29 7.06273809e-30 3.31042883e-29] [-2.79290717e-29 -7.06273809e-30 1.34486171e-29] [ 0.00000000e+00 0.00000000e+00 6.62085766e-29] [ 5.58581434e-29 1.41254762e-29 9.93128649e-29] [-6.70297721e-29 1.41254762e-29 -4.13803604e-30] [ 3.35148861e-29 2.11882143e-29 6.62085766e-29] [-4.46865147e-29 4.23764285e-29 -1.65521441e-29] [ 9.98352490e-08 -2.85482646e-44 0.00000000e+00] [-9.98352490e-08 -1.76568452e-30 0.00000000e+00] [ 9.98352490e-08 -2.85482646e-44 0.00000000e+00] [-9.98352490e-08 2.85482646e-44 4.13803604e-30] [-9.98352490e-08 2.85482646e-44 0.00000000e+00] [ 9.98352490e-08 1.76568452e-30 0.00000000e+00] [-9.98352490e-08 2.85482646e-44 0.00000000e+00] [ 9.98352490e-08 -2.85482646e-44 -4.13803604e-30] [ 3.26027905e-43 -6.30520152e-07 -8.45244570e-08] [-3.26027905e-43 6.30520152e-07 -8.45244570e-08] [ 3.26027905e-43 -6.30520152e-07 8.45244570e-08] [-3.26027905e-43 6.30520152e-07 8.45244570e-08] [ 3.26027905e-43 -6.30520152e-07 -8.45244570e-08] [ 4.36391745e-32 6.30520152e-07 -8.45244570e-08] [ 3.26027905e-43 -6.30520152e-07 8.45244570e-08] [-3.26027905e-43 6.30520152e-07 8.45244570e-08] [ 3.52811388e-08 1.70761479e-07 0.00000000e+00] [-3.52811388e-08 -1.70761479e-07 0.00000000e+00] [-3.52811388e-08 1.70761479e-07 -2.58627252e-31] [ 3.52811388e-08 -1.70761479e-07 2.58627252e-31] [ 3.52811388e-08 1.70761479e-07 2.58627252e-31] [-3.52811388e-08 -1.70761479e-07 -2.58627252e-31] [-3.52811388e-08 1.70761479e-07 -2.58627252e-31] [ 3.52811388e-08 -1.70761479e-07 2.58627252e-31] [ 9.12135268e-08 -5.84837666e-07 0.00000000e+00] [-9.12135268e-08 5.84837666e-07 0.00000000e+00] [-9.12135268e-08 -5.84837666e-07 0.00000000e+00] [ 9.12135268e-08 5.84837666e-07 0.00000000e+00] [ 9.12135268e-08 -5.84837666e-07 0.00000000e+00] [-9.12135268e-08 5.84837666e-07 0.00000000e+00] [-9.12135268e-08 -5.84837666e-07 0.00000000e+00] [ 9.12135268e-08 5.84837666e-07 0.00000000e+00] [ 9.88549365e-09 -1.13139111e-07 0.00000000e+00] [-9.88549365e-09 1.13139111e-07 0.00000000e+00] [-9.88549365e-09 -1.13139111e-07 0.00000000e+00] [ 9.88549365e-09 1.13139111e-07 0.00000000e+00] [ 9.88549365e-09 -1.13139111e-07 0.00000000e+00] [-9.88549365e-09 1.13139111e-07 0.00000000e+00] [-9.88549365e-09 -1.13139111e-07 0.00000000e+00] [ 9.88549365e-09 1.13139111e-07 0.00000000e+00] [-2.92546712e-43 5.65769354e-07 0.00000000e+00] [ 2.92546712e-43 -5.65769354e-07 0.00000000e+00] [-2.92546712e-43 5.65769354e-07 0.00000000e+00] [ 2.92546712e-43 -5.65769354e-07 0.00000000e+00] [ 1.67709468e-44 -3.24340946e-08 0.00000000e+00] [-1.67709468e-44 3.24340946e-08 0.00000000e+00] [ 1.67709468e-44 -3.24340946e-08 0.00000000e+00] [-1.67709468e-44 3.24340946e-08 0.00000000e+00] [ 1.55569652e-07 -9.66985590e-07 0.00000000e+00] [-1.55569652e-07 9.66985590e-07 4.13803604e-30] [-1.55569652e-07 -9.66985590e-07 0.00000000e+00] [ 1.55569652e-07 9.66985590e-07 3.62078153e-30] [ 1.55569652e-07 -9.66985590e-07 0.00000000e+00] [-1.55569652e-07 9.66985590e-07 -3.10352703e-30] [-1.55569652e-07 -9.66985590e-07 0.00000000e+00] [ 1.55569652e-07 9.66985590e-07 2.06901802e-30] [-2.70849831e-07 1.43113661e-06 0.00000000e+00] [ 2.70849831e-07 -1.43113661e-06 -2.06901802e-30] [ 2.70849831e-07 1.43113661e-06 0.00000000e+00] [-2.70849831e-07 -1.43113661e-06 7.75881757e-30] [-2.70849831e-07 1.43113661e-06 0.00000000e+00] [ 2.70849831e-07 -1.43113661e-06 -2.58627252e-31] [ 2.70849831e-07 1.43113661e-06 0.00000000e+00] [-2.70849831e-07 -1.43113661e-06 7.24156306e-30]] stress = [-2.16210343e-09 4.28102914e-09 -6.85042539e-09 0.00000000e+00 0.00000000e+00 3.11086892e-33] energy per atom = -19.336819067781633 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0