element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 13:23:16 -464.612762 0.4714 BFGS: 1 13:23:17 -464.655523 0.4447 BFGS: 2 13:23:17 -464.747376 0.3342 BFGS: 3 13:23:17 -464.758029 0.2944 BFGS: 4 13:23:17 -464.790184 0.1909 BFGS: 5 13:23:17 -464.795863 0.1659 BFGS: 6 13:23:17 -464.802755 0.1440 BFGS: 7 13:23:18 -464.809526 0.1446 BFGS: 8 13:23:18 -464.817374 0.1048 BFGS: 9 13:23:18 -464.821441 0.0684 BFGS: 10 13:23:18 -464.823725 0.0542 BFGS: 11 13:23:18 -464.824277 0.0459 BFGS: 12 13:23:18 -464.825082 0.0567 BFGS: 13 13:23:18 -464.826086 0.0577 BFGS: 14 13:23:18 -464.827245 0.0663 BFGS: 15 13:23:18 -464.828426 0.0915 BFGS: 16 13:23:19 -464.830106 0.1067 BFGS: 17 13:23:19 -464.836223 0.1247 BFGS: 18 13:23:19 -464.842948 0.2061 BFGS: 19 13:23:19 -464.854140 0.2637 BFGS: 20 13:23:19 -464.865622 0.3082 BFGS: 21 13:23:19 -464.879364 0.3437 BFGS: 22 13:23:19 -464.889082 0.3726 BFGS: 23 13:23:19 -464.897617 0.3958 BFGS: 24 13:23:19 -464.906372 0.4134 BFGS: 25 13:23:20 -464.916505 0.4250 BFGS: 26 13:23:20 -464.925407 0.4302 BFGS: 27 13:23:20 -464.935602 0.4282 BFGS: 28 13:23:20 -464.944925 0.4173 BFGS: 29 13:23:20 -464.957398 0.3950 BFGS: 30 13:23:20 -464.971425 0.3598 BFGS: 31 13:23:20 -464.984027 0.3079 BFGS: 32 13:23:20 -464.995458 0.2307 BFGS: 33 13:23:20 -465.005709 0.1955 BFGS: 34 13:23:20 -465.009805 0.1902 BFGS: 35 13:23:20 -465.011172 0.1790 BFGS: 36 13:23:20 -465.014489 0.1493 BFGS: 37 13:23:20 -465.017706 0.1501 BFGS: 38 13:23:20 -465.022324 0.1719 BFGS: 39 13:23:20 -465.032570 0.1752 BFGS: 40 13:23:20 -465.042387 0.1655 BFGS: 41 13:23:20 -465.053055 0.1496 BFGS: 42 13:23:20 -465.061623 0.1305 BFGS: 43 13:23:20 -465.072839 0.1099 BFGS: 44 13:23:21 -465.078898 0.0898 BFGS: 45 13:23:21 -465.083964 0.0816 BFGS: 46 13:23:21 -465.089295 0.0739 BFGS: 47 13:23:21 -465.093261 0.0639 BFGS: 48 13:23:21 -465.096233 0.0615 BFGS: 49 13:23:21 -465.099318 0.0673 BFGS: 50 13:23:21 -465.099497 0.0679 BFGS: 51 13:23:21 -465.101545 0.0706 BFGS: 52 13:23:21 -465.105903 0.0633 BFGS: 53 13:23:21 -465.109111 0.0550 BFGS: 54 13:23:21 -465.112120 0.0443 BFGS: 55 13:23:21 -465.113756 0.0353 BFGS: 56 13:23:21 -465.114689 0.0235 BFGS: 57 13:23:21 -465.114852 0.0278 BFGS: 58 13:23:21 -465.113601 0.0239 BFGS: 59 13:23:21 -465.113667 0.0211 BFGS: 60 13:23:21 -465.113969 0.0208 BFGS: 61 13:23:21 -465.114499 0.0291 BFGS: 62 13:23:21 -465.115309 0.0343 BFGS: 63 13:23:21 -465.116285 0.0280 BFGS: 64 13:23:21 -465.116849 0.0100 BFGS: 65 13:23:21 -465.116941 0.0018 BFGS: 66 13:23:21 -465.116975 0.0005 BFGS: 67 13:23:21 -465.116957 0.0001 BFGS: 68 13:23:21 -465.116954 0.0000 BFGS: 69 13:23:21 -465.116976 0.0000 BFGS: 70 13:23:21 -465.116972 0.0010 BFGS: 71 13:23:21 -465.116961 0.0010 BFGS: 72 13:23:21 -465.116954 0.0002 BFGS: 73 13:23:21 -465.116995 0.0000 BFGS: 74 13:23:21 -465.116962 0.0000 BFGS: 75 13:23:21 -465.116958 0.0001 BFGS: 76 13:23:21 -465.116964 0.0000 BFGS: 77 13:23:21 -465.116955 0.0000 BFGS: 78 13:23:21 -465.116983 0.0000 BFGS: 79 13:23:21 -465.116963 0.0000 BFGS: 80 13:23:21 -465.116991 0.0000 BFGS: 81 13:23:21 -465.116965 0.0000 BFGS: 82 13:23:21 -465.116961 0.0000 BFGS: 83 13:23:21 -465.116961 0.0001 BFGS: 84 13:23:21 -465.116952 0.0000 BFGS: 85 13:23:21 -465.116960 0.0000 BFGS: 86 13:23:22 -465.116964 0.0000 BFGS: 87 13:23:22 -465.116960 0.0000 BFGS: 88 13:23:22 -465.116964 0.0000 BFGS: 89 13:23:22 -465.116957 0.0000 BFGS: 90 13:23:22 -465.116952 0.0000 BFGS: 91 13:23:22 -465.116955 0.0000 BFGS: 92 13:23:22 -465.116953 0.0000 BFGS: 93 13:23:22 -465.116953 0.0000 BFGS: 94 13:23:22 -465.116967 0.0000 BFGS: 95 13:23:22 -465.116961 0.0000 BFGS: 96 13:23:22 -465.116953 0.0000 BFGS: 97 13:23:22 -465.116953 0.0000 BFGS: 98 13:23:22 -465.116952 0.0000 BFGS: 99 13:23:22 -465.116953 0.0000 BFGS: 100 13:23:22 -465.116951 0.0000 BFGS: 101 13:23:22 -465.116955 0.0000 BFGS: 102 13:23:22 -465.116955 0.0000 BFGS: 103 13:23:22 -465.116948 0.0001 BFGS: 104 13:23:22 -465.116952 0.0000 BFGS: 105 13:23:22 -465.116948 0.0000 BFGS: 106 13:23:22 -465.116958 0.0000 BFGS: 107 13:23:22 -465.116952 0.0000 BFGS: 108 13:23:22 -465.116949 0.0000 BFGS: 109 13:23:22 -465.116953 0.0000 BFGS: 110 13:23:22 -465.116952 0.0000 BFGS: 111 13:23:22 -465.116967 0.0000 BFGS: 112 13:23:22 -465.116947 0.0000 BFGS: 113 13:23:22 -465.116951 0.0000 BFGS: 114 13:23:22 -465.116955 0.0000 BFGS: 115 13:23:22 -465.116954 0.0000 BFGS: 116 13:23:22 -465.116952 0.0000 BFGS: 117 13:23:22 -465.116953 0.0000 BFGS: 118 13:23:22 -465.116954 0.0000 BFGS: 119 13:23:22 -465.116970 0.0000 BFGS: 120 13:23:22 -465.116950 0.0000 BFGS: 121 13:23:22 -465.116952 0.0000 BFGS: 122 13:23:22 -465.116953 0.0000 BFGS: 123 13:23:22 -465.116953 0.0000 BFGS: 124 13:23:22 -465.116951 0.0000 BFGS: 125 13:23:22 -465.116952 0.0000 BFGS: 126 13:23:22 -465.116948 0.0001 BFGS: 127 13:23:22 -465.116968 0.0000 BFGS: 128 13:23:22 -465.116951 0.0000 BFGS: 129 13:23:22 -465.116954 0.0000 BFGS: 130 13:23:23 -465.116953 0.0000 BFGS: 131 13:23:23 -465.116954 0.0000 BFGS: 132 13:23:23 -465.116954 0.0000 BFGS: 133 13:23:23 -465.116956 0.0000 BFGS: 134 13:23:23 -465.116954 0.0000 BFGS: 135 13:23:23 -465.116956 0.0000 BFGS: 136 13:23:23 -465.116954 0.0000 BFGS: 137 13:23:23 -465.116956 0.0000 BFGS: 138 13:23:23 -465.116954 0.0000 BFGS: 139 13:23:23 -465.116956 0.0000 BFGS: 140 13:23:23 -465.116954 0.0000 BFGS: 141 13:23:23 -465.116955 0.0000 BFGS: 142 13:23:23 -465.116954 0.0000 BFGS: 143 13:23:23 -465.116955 0.0000 BFGS: 144 13:23:23 -465.116972 0.0000 BFGS: 145 13:23:23 -465.116954 0.0000 BFGS: 146 13:23:23 -465.116954 0.0000 BFGS: 147 13:23:23 -465.116956 0.0000 BFGS: 148 13:23:23 -465.116953 0.0000 BFGS: 149 13:23:23 -465.116956 0.0000 BFGS: 150 13:23:23 -465.116971 0.0000 BFGS: 151 13:23:23 -465.116971 0.0000 BFGS: 152 13:23:23 -465.116951 0.0000 BFGS: 153 13:23:23 -465.116953 0.0000 BFGS: 154 13:23:23 -465.116956 0.0000 BFGS: 155 13:23:23 -465.116954 0.0000 BFGS: 156 13:23:23 -465.116956 0.0000 BFGS: 157 13:23:24 -465.116953 0.0000 BFGS: 158 13:23:24 -465.116973 0.0000 BFGS: 159 13:23:24 -465.116953 0.0000 BFGS: 160 13:23:24 -465.116956 0.0000 BFGS: 161 13:23:24 -465.116953 0.0000 BFGS: 162 13:23:24 -465.116956 0.0000 BFGS: 163 13:23:24 -465.116953 0.0000 BFGS: 164 13:23:24 -465.116956 0.0000 BFGS: 165 13:23:24 -465.116953 0.0000 BFGS: 166 13:23:24 -465.116956 0.0000 BFGS: 167 13:23:24 -465.116953 0.0000 BFGS: 168 13:23:24 -465.116956 0.0000 BFGS: 169 13:23:24 -465.116954 0.0000 BFGS: 170 13:23:24 -465.116955 0.0000 BFGS: 171 13:23:24 -465.116955 0.0000 BFGS: 172 13:23:24 -465.116954 0.0000 BFGS: 173 13:23:24 -465.116956 0.0000 BFGS: 174 13:23:24 -465.116953 0.0000 BFGS: 175 13:23:25 -465.116956 0.0000 BFGS: 176 13:23:25 -465.116953 0.0000 BFGS: 177 13:23:25 -465.116956 0.0000 BFGS: 178 13:23:25 -465.116953 0.0000 BFGS: 179 13:23:25 -465.116956 0.0000 BFGS: 180 13:23:25 -465.116970 0.0000 BFGS: 181 13:23:25 -465.116954 0.0000 BFGS: 182 13:23:25 -465.116956 0.0000 BFGS: 183 13:23:25 -465.116962 0.0001 BFGS: 184 13:23:25 -465.116952 0.0000 BFGS: 185 13:23:25 -465.116952 0.0000 BFGS: 186 13:23:25 -465.116951 0.0000 BFGS: 187 13:23:25 -465.116956 0.0000 BFGS: 188 13:23:25 -465.116955 0.0000 BFGS: 189 13:23:25 -465.116955 0.0000 BFGS: 190 13:23:25 -465.116951 0.0001 BFGS: 191 13:23:25 -465.116954 0.0000 BFGS: 192 13:23:25 -465.116946 0.0001 BFGS: 193 13:23:26 -465.116950 0.0000 BFGS: 194 13:23:26 -465.116953 0.0000 BFGS: 195 13:23:26 -465.116955 0.0000 BFGS: 196 13:23:26 -465.116955 0.0000 BFGS: 197 13:23:26 -465.116957 0.0000 BFGS: 198 13:23:26 -465.116956 0.0000 BFGS: 199 13:23:26 -465.116953 0.0000 BFGS: 200 13:23:26 -465.116973 0.0000 BFGS: 201 13:23:26 -465.116973 0.0000 BFGS: 202 13:23:26 -465.116962 0.0000 BFGS: 203 13:23:26 -465.116963 0.0000 BFGS: 204 13:23:26 -465.116959 0.0000 BFGS: 205 13:23:26 -465.116962 0.0000 BFGS: 206 13:23:26 -465.116962 0.0000 BFGS: 207 13:23:27 -465.116962 0.0000 BFGS: 208 13:23:27 -465.116962 0.0000 BFGS: 209 13:23:27 -465.116977 0.0000 BFGS: 210 13:23:27 -465.116966 0.0000 BFGS: 211 13:23:27 -465.116963 0.0000 BFGS: 212 13:23:27 -465.116960 0.0000 BFGS: 213 13:23:27 -465.116979 0.0000 BFGS: 214 13:23:27 -465.116960 0.0000 BFGS: 215 13:23:27 -465.116960 0.0000 BFGS: 216 13:23:27 -465.116964 0.0000 BFGS: 217 13:23:27 -465.116960 0.0000 BFGS: 218 13:23:27 -465.116960 0.0000 BFGS: 219 13:23:27 -465.116963 0.0000 BFGS: 220 13:23:28 -465.116958 0.0000 BFGS: 221 13:23:28 -465.116962 0.0000 BFGS: 222 13:23:28 -465.116963 0.0000 BFGS: 223 13:23:28 -465.116958 0.0000 BFGS: 224 13:23:28 -465.116962 0.0000 BFGS: 225 13:23:28 -465.116963 0.0000 BFGS: 226 13:23:28 -465.116960 0.0000 BFGS: 227 13:23:28 -465.116960 0.0000 BFGS: 228 13:23:28 -465.116960 0.0000 BFGS: 229 13:23:28 -465.116963 0.0000 BFGS: 230 13:23:28 -465.116958 0.0000 BFGS: 231 13:23:28 -465.116963 0.0000 BFGS: 232 13:23:29 -465.116960 0.0000 BFGS: 233 13:23:29 -465.116961 0.0000 BFGS: 234 13:23:29 -465.116964 0.0000 BFGS: 235 13:23:29 -465.116960 0.0000 BFGS: 236 13:23:29 -465.116960 0.0000 BFGS: 237 13:23:29 -465.116980 0.0000 BFGS: 238 13:23:29 -465.116962 0.0000 BFGS: 239 13:23:29 -465.116964 0.0000 BFGS: 240 13:23:29 -465.116961 0.0000 BFGS: 241 13:23:29 -465.116961 0.0000 BFGS: 242 13:23:29 -465.116961 0.0000 BFGS: 243 13:23:29 -465.116961 0.0000 BFGS: 244 13:23:29 -465.116964 0.0000 BFGS: 245 13:23:29 -465.116978 0.0000 BFGS: 246 13:23:29 -465.116964 0.0000 BFGS: 247 13:23:29 -465.116961 0.0000 BFGS: 248 13:23:29 -465.116960 0.0000 BFGS: 249 13:23:29 -465.116961 0.0000 BFGS: 250 13:23:29 -465.116960 0.0000 BFGS: 251 13:23:29 -465.116962 0.0000 BFGS: 252 13:23:30 -465.116960 0.0000 BFGS: 253 13:23:30 -465.116961 0.0000 BFGS: 254 13:23:30 -465.116961 0.0000 BFGS: 255 13:23:30 -465.116961 0.0000 BFGS: 256 13:23:30 -465.116961 0.0000 BFGS: 257 13:23:30 -465.116961 0.0000 BFGS: 258 13:23:30 -465.116961 0.0000 BFGS: 259 13:23:30 -465.116961 0.0000 BFGS: 260 13:23:30 -465.116961 0.0000 BFGS: 261 13:23:30 -465.116961 0.0000 BFGS: 262 13:23:30 -465.116961 0.0000 BFGS: 263 13:23:31 -465.116961 0.0000 BFGS: 264 13:23:31 -465.116961 0.0000 BFGS: 265 13:23:31 -465.116961 0.0000 BFGS: 266 13:23:31 -465.116961 0.0000 BFGS: 267 13:23:31 -465.116961 0.0000 BFGS: 268 13:23:31 -465.116961 0.0000 BFGS: 269 13:23:31 -465.116961 0.0000 BFGS: 270 13:23:31 -465.116956 0.0001 BFGS: 271 13:23:31 -465.116979 0.0000 BFGS: 272 13:23:31 -465.116957 0.0000 BFGS: 273 13:23:31 -465.116975 0.0000 BFGS: 274 13:23:31 -465.116953 0.0001 BFGS: 275 13:23:31 -465.116964 0.0000 BFGS: 276 13:23:31 -465.116957 0.0000 BFGS: 277 13:23:31 -465.116959 0.0000 BFGS: 278 13:23:32 -465.116964 0.0000 BFGS: 279 13:23:32 -465.116961 0.0000 BFGS: 280 13:23:32 -465.116963 0.0000 BFGS: 281 13:23:32 -465.116963 0.0000 BFGS: 282 13:23:32 -465.116963 0.0000 BFGS: 283 13:23:32 -465.116960 0.0000 BFGS: 284 13:23:32 -465.116960 0.0000 BFGS: 285 13:23:32 -465.116960 0.0000 BFGS: 286 13:23:32 -465.116977 0.0000 BFGS: 287 13:23:32 -465.116966 0.0000 BFGS: 288 13:23:32 -465.116963 0.0000 BFGS: 289 13:23:32 -465.116958 0.0000 BFGS: 290 13:23:32 -465.116959 0.0000 BFGS: 291 13:23:32 -465.116959 0.0000 BFGS: 292 13:23:32 -465.116978 0.0000 BFGS: 293 13:23:32 -465.116977 0.0000 BFGS: 294 13:23:32 -465.116961 0.0004 BFGS: 295 13:23:32 -465.116967 0.0000 BFGS: 296 13:23:33 -465.116966 0.0000 BFGS: 297 13:23:33 -465.116959 0.0000 BFGS: 298 13:23:33 -465.116969 0.0000 BFGS: 299 13:23:33 -465.116960 0.0000 BFGS: 300 13:23:33 -465.116954 0.0000 BFGS: 301 13:23:33 -465.116967 0.0000 BFGS: 302 13:23:33 -465.116968 0.0000 BFGS: 303 13:23:33 -465.116962 0.0000 BFGS: 304 13:23:33 -465.116963 0.0000 BFGS: 305 13:23:33 -465.116966 0.0000 BFGS: 306 13:23:33 -465.116962 0.0000 BFGS: 307 13:23:33 -465.116967 0.0000 BFGS: 308 13:23:33 -465.116963 0.0000 BFGS: 309 13:23:33 -465.116963 0.0000 BFGS: 310 13:23:33 -465.116963 0.0000 BFGS: 311 13:23:33 -465.116963 0.0000 BFGS: 312 13:23:34 -465.116962 0.0000 BFGS: 313 13:23:34 -465.116964 0.0000 BFGS: 314 13:23:34 -465.116962 0.0000 BFGS: 315 13:23:34 -465.116964 0.0000 BFGS: 316 13:23:34 -465.116980 0.0000 BFGS: 317 13:23:34 -465.116956 0.0000 BFGS: 318 13:23:34 -465.116969 0.0000 BFGS: 319 13:23:34 -465.116967 0.0000 BFGS: 320 13:23:34 -465.116967 0.0000 BFGS: 321 13:23:34 -465.116963 0.0000 BFGS: 322 13:23:34 -465.116957 0.0000 BFGS: 323 13:23:34 -465.116958 0.0000 BFGS: 324 13:23:34 -465.116956 0.0000 BFGS: 325 13:23:34 -465.116959 0.0000 BFGS: 326 13:23:35 -465.116957 0.0000 BFGS: 327 13:23:35 -465.116946 0.0001 BFGS: 328 13:23:35 -465.116959 0.0000 BFGS: 329 13:23:35 -465.116963 0.0000 BFGS: 330 13:23:35 -465.116957 0.0000 BFGS: 331 13:23:35 -465.116974 0.0000 BFGS: 332 13:23:35 -465.116961 0.0000 BFGS: 333 13:23:35 -465.116960 0.0000 BFGS: 334 13:23:35 -465.116955 0.0000 BFGS: 335 13:23:35 -465.116957 0.0000 BFGS: 336 13:23:35 -465.116961 0.0000 BFGS: 337 13:23:35 -465.116956 0.0000 BFGS: 338 13:23:35 -465.116976 0.0000 BFGS: 339 13:23:35 -465.116959 0.0000 BFGS: 340 13:23:35 -465.116953 0.0000 BFGS: 341 13:23:35 -465.116956 0.0000 BFGS: 342 13:23:35 -465.116962 0.0000 BFGS: 343 13:23:36 -465.116981 0.0000 BFGS: 344 13:23:36 -465.116958 0.0000 BFGS: 345 13:23:36 -465.116954 0.0000 BFGS: 346 13:23:36 -465.116958 0.0000 BFGS: 347 13:23:36 -465.116957 0.0000 BFGS: 348 13:23:36 -465.116962 0.0000 BFGS: 349 13:23:36 -465.116959 0.0000 BFGS: 350 13:23:36 -465.116961 0.0000 BFGS: 351 13:23:36 -465.116957 0.0000 BFGS: 352 13:23:36 -465.116977 0.0000 BFGS: 353 13:23:36 -465.116948 0.0000 BFGS: 354 13:23:36 -465.116963 0.0001 BFGS: 355 13:23:36 -465.116956 0.0000 BFGS: 356 13:23:36 -465.116961 0.0000 BFGS: 357 13:23:36 -465.116968 0.0000 BFGS: 358 13:23:36 -465.116967 0.0000 BFGS: 359 13:23:36 -465.116969 0.0000 BFGS: 360 13:23:36 -465.116966 0.0000 BFGS: 361 13:23:36 -465.116969 0.0000 BFGS: 362 13:23:36 -465.116966 0.0000 BFGS: 363 13:23:37 -465.116985 0.0000 BFGS: 364 13:23:37 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13:34:36 -465.116961 0.0001 BFGS: 9744 13:34:36 -465.116962 0.0001 BFGS: 9745 13:34:36 -465.116963 0.0001 BFGS: 9746 13:34:36 -465.116962 0.0001 BFGS: 9747 13:34:36 -465.116961 0.0001 BFGS: 9748 13:34:36 -465.116980 0.0001 BFGS: 9749 13:34:36 -465.116962 0.0001 BFGS: 9750 13:34:36 -465.116961 0.0001 BFGS: 9751 13:34:36 -465.116962 0.0001 BFGS: 9752 13:34:36 -465.116962 0.0001 BFGS: 9753 13:34:36 -465.116962 0.0001 BFGS: 9754 13:34:37 -465.116962 0.0001 BFGS: 9755 13:34:37 -465.116970 0.0001 BFGS: 9756 13:34:37 -465.116961 0.0001 BFGS: 9757 13:34:37 -465.116962 0.0001 BFGS: 9758 13:34:37 -465.116961 0.0001 BFGS: 9759 13:34:37 -465.116960 0.0001 BFGS: 9760 13:34:38 -465.116962 0.0001 BFGS: 9761 13:34:38 -465.116961 0.0001 BFGS: 9762 13:34:38 -465.116962 0.0001 BFGS: 9763 13:34:38 -465.116963 0.0001 BFGS: 9764 13:34:38 -465.116962 0.0001 BFGS: 9765 13:34:38 -465.116961 0.0001 BFGS: 9766 13:34:38 -465.116962 0.0001 BFGS: 9767 13:34:39 -465.116962 0.0001 BFGS: 9768 13:34:39 -465.116962 0.0001 BFGS: 9769 13:34:39 -465.116962 0.0001 BFGS: 9770 13:34:39 -465.116963 0.0001 BFGS: 9771 13:34:39 -465.116963 0.0001 BFGS: 9772 13:34:39 -465.116962 0.0001 BFGS: 9773 13:34:39 -465.116963 0.0001 BFGS: 9774 13:34:39 -465.116962 0.0001 BFGS: 9775 13:34:39 -465.116963 0.0001 BFGS: 9776 13:34:39 -465.116963 0.0001 BFGS: 9777 13:34:40 -465.116963 0.0001 BFGS: 9778 13:34:40 -465.116962 0.0001 BFGS: 9779 13:34:40 -465.116963 0.0001 BFGS: 9780 13:34:40 -465.116963 0.0001 BFGS: 9781 13:34:40 -465.116962 0.0001 BFGS: 9782 13:34:40 -465.116963 0.0001 BFGS: 9783 13:34:40 -465.116962 0.0001 BFGS: 9784 13:34:40 -465.116963 0.0001 BFGS: 9785 13:34:40 -465.116962 0.0001 BFGS: 9786 13:34:40 -465.116964 0.0001 BFGS: 9787 13:34:40 -465.116963 0.0001 BFGS: 9788 13:34:40 -465.116963 0.0001 BFGS: 9789 13:34:40 -465.116962 0.0001 BFGS: 9790 13:34:40 -465.116959 0.0001 BFGS: 9791 13:34:41 -465.116964 0.0001 BFGS: 9792 13:34:41 -465.116962 0.0001 BFGS: 9793 13:34:41 -465.116981 0.0001 BFGS: 9794 13:34:41 -465.116963 0.0001 BFGS: 9795 13:34:41 -465.116963 0.0001 BFGS: 9796 13:34:41 -465.116980 0.0001 BFGS: 9797 13:34:41 -465.116961 0.0001 BFGS: 9798 13:34:41 -465.116962 0.0001 BFGS: 9799 13:34:41 -465.116979 0.0001 BFGS: 9800 13:34:41 -465.116961 0.0001 BFGS: 9801 13:34:42 -465.116956 0.0001 BFGS: 9802 13:34:42 -465.116960 0.0001 BFGS: 9803 13:34:42 -465.116960 0.0001 BFGS: 9804 13:34:42 -465.116977 0.0001 BFGS: 9805 13:34:42 -465.116959 0.0001 BFGS: 9806 13:34:42 -465.116961 0.0001 BFGS: 9807 13:34:42 -465.116959 0.0001 BFGS: 9808 13:34:42 -465.116961 0.0001 BFGS: 9809 13:34:42 -465.116960 0.0001 BFGS: 9810 13:34:42 -465.116961 0.0001 BFGS: 9811 13:34:42 -465.116959 0.0001 BFGS: 9812 13:34:42 -465.116959 0.0001 BFGS: 9813 13:34:42 -465.116959 0.0001 BFGS: 9814 13:34:42 -465.116959 0.0001 BFGS: 9815 13:34:42 -465.116978 0.0001 BFGS: 9816 13:34:43 -465.116961 0.0001 BFGS: 9817 13:34:43 -465.116961 0.0001 BFGS: 9818 13:34:43 -465.116959 0.0001 BFGS: 9819 13:34:43 -465.116976 0.0001 BFGS: 9820 13:34:43 -465.116961 0.0001 BFGS: 9821 13:34:43 -465.116960 0.0001 BFGS: 9822 13:34:43 -465.116960 0.0001 BFGS: 9823 13:34:43 -465.116959 0.0001 BFGS: 9824 13:34:43 -465.116954 0.0001 BFGS: 9825 13:34:43 -465.116960 0.0001 BFGS: 9826 13:34:43 -465.116961 0.0001 BFGS: 9827 13:34:43 -465.116976 0.0001 BFGS: 9828 13:34:43 -465.116955 0.0001 BFGS: 9829 13:34:43 -465.116954 0.0001 BFGS: 9830 13:34:43 -465.116955 0.0001 BFGS: 9831 13:34:43 -465.116955 0.0001 BFGS: 9832 13:34:43 -465.116954 0.0001 BFGS: 9833 13:34:43 -465.116959 0.0001 BFGS: 9834 13:34:43 -465.116959 0.0001 BFGS: 9835 13:34:43 -465.116976 0.0001 BFGS: 9836 13:34:43 -465.116955 0.0001 BFGS: 9837 13:34:43 -465.116954 0.0001 BFGS: 9838 13:34:44 -465.116960 0.0001 BFGS: 9839 13:34:44 -465.116975 0.0001 BFGS: 9840 13:34:44 -465.116954 0.0001 BFGS: 9841 13:34:44 -465.116972 0.0001 BFGS: 9842 13:34:44 -465.116954 0.0001 BFGS: 9843 13:34:44 -465.116954 0.0001 BFGS: 9844 13:34:44 -465.116954 0.0001 BFGS: 9845 13:34:44 -465.116970 0.0001 BFGS: 9846 13:34:44 -465.116955 0.0001 BFGS: 9847 13:34:44 -465.116955 0.0001 BFGS: 9848 13:34:45 -465.116954 0.0001 BFGS: 9849 13:34:45 -465.116953 0.0001 BFGS: 9850 13:34:45 -465.116959 0.0001 BFGS: 9851 13:34:45 -465.116959 0.0001 BFGS: 9852 13:34:45 -465.116959 0.0001 BFGS: 9853 13:34:45 -465.116959 0.0001 BFGS: 9854 13:34:45 -465.116960 0.0001 BFGS: 9855 13:34:46 -465.116959 0.0001 BFGS: 9856 13:34:46 -465.116959 0.0001 BFGS: 9857 13:34:46 -465.116959 0.0001 BFGS: 9858 13:34:46 -465.116961 0.0001 BFGS: 9859 13:34:46 -465.116961 0.0001 BFGS: 9860 13:34:46 -465.116960 0.0001 BFGS: 9861 13:34:46 -465.116960 0.0001 BFGS: 9862 13:34:46 -465.116978 0.0001 BFGS: 9863 13:34:46 -465.116959 0.0001 BFGS: 9864 13:34:46 -465.116959 0.0001 BFGS: 9865 13:34:46 -465.116955 0.0001 BFGS: 9866 13:34:46 -465.116953 0.0001 BFGS: 9867 13:34:47 -465.116960 0.0001 BFGS: 9868 13:34:47 -465.116959 0.0001 BFGS: 9869 13:34:47 -465.116975 0.0001 BFGS: 9870 13:34:47 -465.116955 0.0001 BFGS: 9871 13:34:47 -465.116958 0.0001 BFGS: 9872 13:34:47 -465.116959 0.0001 BFGS: 9873 13:34:47 -465.116959 0.0001 BFGS: 9874 13:34:47 -465.116961 0.0001 BFGS: 9875 13:34:47 -465.116959 0.0001 BFGS: 9876 13:34:48 -465.116958 0.0001 BFGS: 9877 13:34:48 -465.116958 0.0001 BFGS: 9878 13:34:48 -465.116960 0.0001 BFGS: 9879 13:34:48 -465.116961 0.0001 BFGS: 9880 13:34:48 -465.116960 0.0001 BFGS: 9881 13:34:48 -465.116961 0.0001 BFGS: 9882 13:34:48 -465.116960 0.0001 BFGS: 9883 13:34:49 -465.116961 0.0001 BFGS: 9884 13:34:49 -465.116960 0.0001 BFGS: 9885 13:34:49 -465.116961 0.0001 BFGS: 9886 13:34:49 -465.116956 0.0001 BFGS: 9887 13:34:49 -465.116960 0.0001 BFGS: 9888 13:34:49 -465.116960 0.0001 BFGS: 9889 13:34:49 -465.116959 0.0001 BFGS: 9890 13:34:49 -465.116959 0.0001 BFGS: 9891 13:34:49 -465.116961 0.0001 BFGS: 9892 13:34:49 -465.116961 0.0001 BFGS: 9893 13:34:49 -465.116960 0.0001 BFGS: 9894 13:34:49 -465.116954 0.0001 BFGS: 9895 13:34:49 -465.116960 0.0001 BFGS: 9896 13:34:49 -465.116960 0.0001 BFGS: 9897 13:34:49 -465.116958 0.0001 BFGS: 9898 13:34:49 -465.116960 0.0001 BFGS: 9899 13:34:49 -465.116961 0.0001 BFGS: 9900 13:34:49 -465.116960 0.0001 BFGS: 9901 13:34:50 -465.116959 0.0001 BFGS: 9902 13:34:50 -465.116961 0.0001 BFGS: 9903 13:34:50 -465.116961 0.0001 BFGS: 9904 13:34:50 -465.116961 0.0001 BFGS: 9905 13:34:50 -465.116959 0.0001 BFGS: 9906 13:34:50 -465.116961 0.0001 BFGS: 9907 13:34:50 -465.116961 0.0001 BFGS: 9908 13:34:50 -465.116961 0.0001 BFGS: 9909 13:34:50 -465.116962 0.0001 BFGS: 9910 13:34:51 -465.116961 0.0001 BFGS: 9911 13:34:51 -465.116963 0.0001 BFGS: 9912 13:34:51 -465.116961 0.0001 BFGS: 9913 13:34:51 -465.116962 0.0001 BFGS: 9914 13:34:51 -465.116963 0.0001 BFGS: 9915 13:34:51 -465.116961 0.0001 BFGS: 9916 13:34:51 -465.116961 0.0001 BFGS: 9917 13:34:51 -465.116963 0.0001 BFGS: 9918 13:34:51 -465.116961 0.0001 BFGS: 9919 13:34:52 -465.116963 0.0001 BFGS: 9920 13:34:52 -465.116961 0.0001 BFGS: 9921 13:34:52 -465.116963 0.0001 BFGS: 9922 13:34:52 -465.116956 0.0001 BFGS: 9923 13:34:52 -465.116963 0.0001 BFGS: 9924 13:34:52 -465.116979 0.0001 BFGS: 9925 13:34:52 -465.116961 0.0001 BFGS: 9926 13:34:52 -465.116961 0.0001 BFGS: 9927 13:34:52 -465.116976 0.0001 BFGS: 9928 13:34:52 -465.116959 0.0001 BFGS: 9929 13:34:52 -465.116978 0.0001 BFGS: 9930 13:34:53 -465.116960 0.0001 BFGS: 9931 13:34:53 -465.116958 0.0001 BFGS: 9932 13:34:53 -465.116960 0.0001 BFGS: 9933 13:34:53 -465.116959 0.0001 BFGS: 9934 13:34:53 -465.116960 0.0001 BFGS: 9935 13:34:53 -465.116959 0.0001 BFGS: 9936 13:34:53 -465.116960 0.0001 BFGS: 9937 13:34:53 -465.116961 0.0001 BFGS: 9938 13:34:53 -465.116960 0.0001 BFGS: 9939 13:34:54 -465.116960 0.0001 BFGS: 9940 13:34:54 -465.116961 0.0001 BFGS: 9941 13:34:54 -465.116961 0.0001 BFGS: 9942 13:34:54 -465.116971 0.0001 BFGS: 9943 13:34:54 -465.116958 0.0001 BFGS: 9944 13:34:54 -465.116958 0.0001 BFGS: 9945 13:34:54 -465.116960 0.0001 BFGS: 9946 13:34:54 -465.116959 0.0001 BFGS: 9947 13:34:55 -465.116960 0.0001 BFGS: 9948 13:34:55 -465.116961 0.0001 BFGS: 9949 13:34:55 -465.116977 0.0001 BFGS: 9950 13:34:55 -465.116958 0.0001 BFGS: 9951 13:34:55 -465.116958 0.0001 BFGS: 9952 13:34:55 -465.116960 0.0001 BFGS: 9953 13:34:55 -465.116959 0.0001 BFGS: 9954 13:34:55 -465.116960 0.0001 BFGS: 9955 13:34:55 -465.116978 0.0001 BFGS: 9956 13:34:55 -465.116959 0.0001 BFGS: 9957 13:34:55 -465.116958 0.0001 BFGS: 9958 13:34:55 -465.116960 0.0001 BFGS: 9959 13:34:55 -465.116959 0.0001 BFGS: 9960 13:34:55 -465.116960 0.0001 BFGS: 9961 13:34:56 -465.116960 0.0001 BFGS: 9962 13:34:56 -465.116960 0.0001 BFGS: 9963 13:34:56 -465.116960 0.0001 BFGS: 9964 13:34:56 -465.116961 0.0001 BFGS: 9965 13:34:56 -465.116960 0.0001 BFGS: 9966 13:34:56 -465.116960 0.0001 BFGS: 9967 13:34:56 -465.116962 0.0001 BFGS: 9968 13:34:56 -465.116961 0.0001 BFGS: 9969 13:34:57 -465.116961 0.0001 BFGS: 9970 13:34:57 -465.116961 0.0001 BFGS: 9971 13:34:57 -465.116962 0.0001 BFGS: 9972 13:34:57 -465.116961 0.0001 BFGS: 9973 13:34:57 -465.116963 0.0001 BFGS: 9974 13:34:57 -465.116961 0.0001 BFGS: 9975 13:34:57 -465.116963 0.0001 BFGS: 9976 13:34:57 -465.116956 0.0001 BFGS: 9977 13:34:58 -465.116961 0.0001 BFGS: 9978 13:34:58 -465.116961 0.0001 BFGS: 9979 13:34:58 -465.116962 0.0001 BFGS: 9980 13:34:58 -465.116961 0.0001 BFGS: 9981 13:34:58 -465.116962 0.0001 BFGS: 9982 13:34:58 -465.116961 0.0001 BFGS: 9983 13:34:58 -465.116962 0.0001 BFGS: 9984 13:34:58 -465.116961 0.0001 BFGS: 9985 13:34:58 -465.116962 0.0001 BFGS: 9986 13:34:59 -465.116963 0.0001 BFGS: 9987 13:34:59 -465.116961 0.0001 BFGS: 9988 13:34:59 -465.116963 0.0001 BFGS: 9989 13:34:59 -465.116961 0.0001 BFGS: 9990 13:34:59 -465.116961 0.0001 BFGS: 9991 13:34:59 -465.116963 0.0001 BFGS: 9992 13:34:59 -465.116961 0.0001 BFGS: 9993 13:34:59 -465.116961 0.0001 BFGS: 9994 13:34:59 -465.116963 0.0001 BFGS: 9995 13:35:00 -465.116961 0.0001 BFGS: 9996 13:35:00 -465.116980 0.0001 BFGS: 9997 13:35:00 -465.116963 0.0001 BFGS: 9998 13:35:00 -465.116961 0.0001 BFGS: 9999 13:35:00 -465.116979 0.0001 BFGS: 10000 13:35:00 -465.116960 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.537482611969092e-05 eV/Angstrom Maximum stress component: 1.111639105565623e-06 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.83685436e-01 1.09930028e-34 1.23259516e-32] [3.16314564e-01 0.00000000e+00 5.00000000e-01] [1.83685436e-01 5.00000000e-01 1.23259516e-32] [8.16314564e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.58358689e-01 2.50000000e-01] [1.00000000e+00 3.41641311e-01 7.50000000e-01] [5.00000000e-01 1.58358689e-01 2.50000000e-01] [5.00000000e-01 8.41641311e-01 7.50000000e-01] [6.23531099e-01 2.33544283e-01 5.48289440e-01] [3.76468901e-01 7.66455717e-01 4.82894396e-02] [3.76468901e-01 2.33544283e-01 9.51710560e-01] [6.23531099e-01 7.66455717e-01 4.51710560e-01] [1.23531099e-01 7.33544283e-01 5.48289440e-01] [8.76468901e-01 2.66455717e-01 4.82894396e-02] [8.76468901e-01 7.33544283e-01 9.51710560e-01] [1.23531099e-01 2.66455717e-01 4.51710560e-01] [3.85762928e-01 1.63822012e-01 4.36485860e-01] [6.14237072e-01 8.36177988e-01 9.36485860e-01] [6.14237072e-01 1.63822012e-01 6.35141399e-02] [3.85762928e-01 8.36177988e-01 5.63514140e-01] [8.85762928e-01 6.63822012e-01 4.36485860e-01] [1.14237072e-01 3.36177988e-01 9.36485860e-01] [1.14237072e-01 6.63822012e-01 6.35141399e-02] [8.85762928e-01 3.36177988e-01 5.63514140e-01]] cellpar = Cell([4.947546025170804, 9.022987875577876, 8.031547617671173]) forces = [[-8.53748261e-05 0.00000000e+00 1.26715478e-29] [ 8.53748261e-05 0.00000000e+00 1.26715478e-29] [-8.53748261e-05 -1.42357648e-29 2.21752087e-29] [ 8.53748261e-05 0.00000000e+00 2.53430957e-29] [ 0.00000000e+00 1.86084605e-05 -2.53430957e-29] [ 0.00000000e+00 -1.86084605e-05 0.00000000e+00] [-3.90292564e-30 1.86084605e-05 -2.53430957e-29] [ 0.00000000e+00 -1.86084605e-05 0.00000000e+00] [-4.01050384e-07 -2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 -2.65293782e-05 1.47618629e-05] [-4.01050384e-07 2.65293782e-05 1.47618629e-05] [-4.01050384e-07 -2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 -2.65293782e-05 1.47618629e-05] [-4.01050384e-07 2.65293782e-05 1.47618629e-05] [-1.26726998e-05 -2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 -2.72187958e-05 -3.68088469e-05] [-1.26726998e-05 2.72187958e-05 -3.68088469e-05] [-1.26726998e-05 -2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 -2.72187958e-05 -3.68088469e-05] [-1.26726998e-05 2.72187958e-05 -3.68088469e-05]] stress = [5.10504218e-07 5.53257191e-07 1.11163911e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.379873344917225 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 13:35:03 -464.032217 1.9823 BFGS: 1 13:35:03 -464.591589 1.2841 BFGS: 2 13:35:03 -465.035932 0.6172 BFGS: 3 13:35:03 -465.098569 0.2982 BFGS: 4 13:35:03 -465.109836 0.1957 BFGS: 5 13:35:03 -465.112623 0.1703 BFGS: 6 13:35:03 -465.119094 0.1542 BFGS: 7 13:35:04 -465.124780 0.1793 BFGS: 8 13:35:04 -465.129845 0.1187 BFGS: 9 13:35:04 -465.132072 0.1024 BFGS: 10 13:35:04 -465.133581 0.1052 BFGS: 11 13:35:04 -465.134950 0.1041 BFGS: 12 13:35:04 -465.136523 0.0974 BFGS: 13 13:35:04 -465.138313 0.0857 BFGS: 14 13:35:04 -465.143521 0.1002 BFGS: 15 13:35:04 -465.148615 0.1658 BFGS: 16 13:35:04 -465.154550 0.2131 BFGS: 17 13:35:04 -465.159948 0.2286 BFGS: 18 13:35:04 -465.167777 0.2191 BFGS: 19 13:35:04 -465.174083 0.1886 BFGS: 20 13:35:05 -465.179572 0.1393 BFGS: 21 13:35:05 -465.185428 0.1317 BFGS: 22 13:35:05 -465.187231 0.1447 BFGS: 23 13:35:05 -465.189578 0.1434 BFGS: 24 13:35:05 -465.194653 0.1277 BFGS: 25 13:35:05 -465.201502 0.1707 BFGS: 26 13:35:05 -465.207063 0.1961 BFGS: 27 13:35:05 -465.212610 0.2024 BFGS: 28 13:35:05 -465.216936 0.1966 BFGS: 29 13:35:05 -465.220949 0.1832 BFGS: 30 13:35:06 -465.225956 0.1656 BFGS: 31 13:35:06 -465.230417 0.1462 BFGS: 32 13:35:06 -465.234810 0.1301 BFGS: 33 13:35:06 -465.240252 0.1385 BFGS: 34 13:35:06 -465.243066 0.1467 BFGS: 35 13:35:06 -465.245627 0.1544 BFGS: 36 13:35:06 -465.250664 0.1615 BFGS: 37 13:35:06 -465.253082 0.1682 BFGS: 38 13:35:06 -465.255648 0.1744 BFGS: 39 13:35:06 -465.260450 0.1800 BFGS: 40 13:35:06 -465.265258 0.1856 BFGS: 41 13:35:07 -465.268968 0.1908 BFGS: 42 13:35:07 -465.272650 0.1956 BFGS: 43 13:35:07 -465.276446 0.2002 BFGS: 44 13:35:07 -465.280207 0.2044 BFGS: 45 13:35:07 -465.284852 0.2082 BFGS: 46 13:35:07 -465.290921 0.2115 BFGS: 47 13:35:07 -465.293503 0.2149 BFGS: 48 13:35:07 -465.298586 0.2179 BFGS: 49 13:35:08 -465.301375 0.2207 BFGS: 50 13:35:08 -465.306684 0.2230 BFGS: 51 13:35:08 -465.314664 0.2249 BFGS: 52 13:35:08 -465.318973 0.2265 BFGS: 53 13:35:08 -465.322064 0.2280 BFGS: 54 13:35:08 -465.325473 0.2291 BFGS: 55 13:35:08 -465.330397 0.2296 BFGS: 56 13:35:08 -465.336384 0.2292 BFGS: 57 13:35:08 -465.344200 0.2279 BFGS: 58 13:35:09 -465.349536 0.2261 BFGS: 59 13:35:09 -465.354182 0.2232 BFGS: 60 13:35:09 -465.360373 0.2189 BFGS: 61 13:35:09 -465.365995 0.2123 BFGS: 62 13:35:09 -465.373625 0.2021 BFGS: 63 13:35:09 -465.384039 0.1921 BFGS: 64 13:35:09 -465.390993 0.1784 BFGS: 65 13:35:09 -465.398343 0.1535 BFGS: 66 13:35:10 -465.403845 0.1201 BFGS: 67 13:35:10 -465.406557 0.0950 BFGS: 68 13:35:10 -465.408118 0.0838 BFGS: 69 13:35:10 -465.408039 0.0778 BFGS: 70 13:35:10 -465.408685 0.0787 BFGS: 71 13:35:10 -465.409647 0.0846 BFGS: 72 13:35:10 -465.411175 0.0916 BFGS: 73 13:35:10 -465.414333 0.1120 BFGS: 74 13:35:10 -465.418378 0.1232 BFGS: 75 13:35:10 -465.422544 0.1297 BFGS: 76 13:35:11 -465.425578 0.1334 BFGS: 77 13:35:11 -465.430349 0.1351 BFGS: 78 13:35:11 -465.436264 0.1347 BFGS: 79 13:35:11 -465.441320 0.1326 BFGS: 80 13:35:11 -465.446591 0.1291 BFGS: 81 13:35:11 -465.450586 0.1242 BFGS: 82 13:35:11 -465.454602 0.1173 BFGS: 83 13:35:11 -465.458499 0.1084 BFGS: 84 13:35:11 -465.462483 0.0971 BFGS: 85 13:35:11 -465.466022 0.0831 BFGS: 86 13:35:11 -465.470756 0.0658 BFGS: 87 13:35:11 -465.471714 0.0470 BFGS: 88 13:35:11 -465.472984 0.0259 BFGS: 89 13:35:11 -465.472320 0.0128 BFGS: 90 13:35:11 -465.471299 0.0071 BFGS: 91 13:35:12 -465.471398 0.0036 BFGS: 92 13:35:12 -465.471419 0.0022 BFGS: 93 13:35:12 -465.471407 0.0011 BFGS: 94 13:35:12 -465.471385 0.0007 BFGS: 95 13:35:12 -465.471405 0.0002 BFGS: 96 13:35:12 -465.471415 0.0001 BFGS: 97 13:35:12 -465.471413 0.0000 BFGS: 98 13:35:12 -465.471407 0.0000 BFGS: 99 13:35:12 -465.471404 0.0000 BFGS: 100 13:35:12 -465.471416 0.0000 BFGS: 101 13:35:12 -465.471408 0.0000 BFGS: 102 13:35:12 -465.471407 0.0000 BFGS: 103 13:35:12 -465.471412 0.0000 BFGS: 104 13:35:12 -465.471406 0.0000 BFGS: 105 13:35:12 -465.471409 0.0000 BFGS: 106 13:35:13 -465.471409 0.0000 BFGS: 107 13:35:13 -465.471407 0.0000 BFGS: 108 13:35:13 -465.471418 0.0000 BFGS: 109 13:35:13 -465.471408 0.0000 BFGS: 110 13:35:13 -465.471405 0.0000 BFGS: 111 13:35:13 -465.471412 0.0000 BFGS: 112 13:35:13 -465.471413 0.0000 BFGS: 113 13:35:13 -465.471404 0.0000 BFGS: 114 13:35:13 -465.471406 0.0000 BFGS: 115 13:35:13 -465.471402 0.0000 BFGS: 116 13:35:13 -465.471402 0.0000 BFGS: 117 13:35:13 -465.471402 0.0000 BFGS: 118 13:35:13 -465.471402 0.0000 BFGS: 119 13:35:13 -465.471410 0.0000 BFGS: 120 13:35:13 -465.471408 0.0000 BFGS: 121 13:35:14 -465.471411 0.0000 BFGS: 122 13:35:14 -465.471402 0.0000 BFGS: 123 13:35:14 -465.471412 0.0000 BFGS: 124 13:35:14 -465.471408 0.0000 BFGS: 125 13:35:14 -465.471404 0.0000 BFGS: 126 13:35:14 -465.471406 0.0000 BFGS: 127 13:35:14 -465.471402 0.0000 BFGS: 128 13:35:14 -465.471405 0.0000 BFGS: 129 13:35:14 -465.471410 0.0000 BFGS: 130 13:35:14 -465.471404 0.0000 BFGS: 131 13:35:14 -465.471398 0.0000 BFGS: 132 13:35:14 -465.471408 0.0000 BFGS: 133 13:35:14 -465.471404 0.0000 BFGS: 134 13:35:14 -465.471408 0.0000 BFGS: 135 13:35:14 -465.471405 0.0000 BFGS: 136 13:35:15 -465.471405 0.0000 BFGS: 137 13:35:15 -465.471405 0.0000 BFGS: 138 13:35:15 -465.471406 0.0000 BFGS: 139 13:35:15 -465.471407 0.0000 BFGS: 140 13:35:15 -465.471402 0.0000 BFGS: 141 13:35:15 -465.471405 0.0000 BFGS: 142 13:35:15 -465.471404 0.0000 BFGS: 143 13:35:15 -465.471406 0.0000 BFGS: 144 13:35:15 -465.471397 0.0000 BFGS: 145 13:35:15 -465.471411 0.0000 BFGS: 146 13:35:15 -465.471412 0.0000 BFGS: 147 13:35:15 -465.471419 0.0000 BFGS: 148 13:35:15 -465.471415 0.0000 BFGS: 149 13:35:15 -465.471407 0.0000 BFGS: 150 13:35:15 -465.471398 0.0000 BFGS: 151 13:35:16 -465.471399 0.0000 BFGS: 152 13:35:16 -465.471400 0.0000 BFGS: 153 13:35:16 -465.471401 0.0000 BFGS: 154 13:35:16 -465.471400 0.0000 BFGS: 155 13:35:16 -465.471403 0.0000 BFGS: 156 13:35:16 -465.471400 0.0000 BFGS: 157 13:35:16 -465.471404 0.0000 BFGS: 158 13:35:16 -465.471401 0.0000 BFGS: 159 13:35:16 -465.471394 0.0000 BFGS: 160 13:35:16 -465.471407 0.0000 BFGS: 161 13:35:16 -465.471413 0.0000 BFGS: 162 13:35:16 -465.471406 0.0000 BFGS: 163 13:35:17 -465.471416 0.0000 BFGS: 164 13:35:17 -465.471410 0.0000 BFGS: 165 13:35:17 -465.471409 0.0000 BFGS: 166 13:35:17 -465.471408 0.0000 BFGS: 167 13:35:17 -465.471403 0.0000 BFGS: 168 13:35:17 -465.471397 0.0015 BFGS: 169 13:35:17 -465.471417 0.0002 BFGS: 170 13:35:17 -465.471410 0.0000 BFGS: 171 13:35:17 -465.471420 0.0000 BFGS: 172 13:35:17 -465.471404 0.0000 BFGS: 173 13:35:17 -465.471410 0.0000 BFGS: 174 13:35:17 -465.471414 0.0012 BFGS: 175 13:35:17 -465.471407 0.0001 BFGS: 176 13:35:17 -465.471417 0.0000 BFGS: 177 13:35:17 -465.471416 0.0000 BFGS: 178 13:35:18 -465.471414 0.0000 BFGS: 179 13:35:18 -465.471408 0.0000 BFGS: 180 13:35:18 -465.471415 0.0000 BFGS: 181 13:35:18 -465.471406 0.0000 BFGS: 182 13:35:18 -465.471410 0.0000 BFGS: 183 13:35:18 -465.471409 0.0000 BFGS: 184 13:35:18 -465.471406 0.0000 BFGS: 185 13:35:18 -465.471400 0.0000 BFGS: 186 13:35:18 -465.471411 0.0000 BFGS: 187 13:35:18 -465.471405 0.0000 BFGS: 188 13:35:18 -465.471412 0.0000 BFGS: 189 13:35:18 -465.471405 0.0000 BFGS: 190 13:35:18 -465.471403 0.0000 BFGS: 191 13:35:18 -465.471417 0.0000 BFGS: 192 13:35:18 -465.471403 0.0000 BFGS: 193 13:35:18 -465.471420 0.0000 BFGS: 194 13:35:18 -465.471414 0.0000 BFGS: 195 13:35:19 -465.471410 0.0000 BFGS: 196 13:35:19 -465.471416 0.0000 BFGS: 197 13:35:19 -465.471413 0.0000 BFGS: 198 13:35:19 -465.471415 0.0000 BFGS: 199 13:35:19 -465.471403 0.0000 BFGS: 200 13:35:19 -465.471400 0.0000 BFGS: 201 13:35:19 -465.471400 0.0000 BFGS: 202 13:35:19 -465.471401 0.0000 BFGS: 203 13:35:19 -465.471404 0.0000 BFGS: 204 13:35:19 -465.471399 0.0000 BFGS: 205 13:35:19 -465.471402 0.0000 BFGS: 206 13:35:19 -465.471395 0.0000 BFGS: 207 13:35:19 -465.471408 0.0000 BFGS: 208 13:35:20 -465.471403 0.0000 BFGS: 209 13:35:20 -465.471406 0.0000 BFGS: 210 13:35:20 -465.471401 0.0000 BFGS: 211 13:35:20 -465.471404 0.0000 BFGS: 212 13:35:20 -465.471408 0.0000 BFGS: 213 13:35:20 -465.471404 0.0000 BFGS: 214 13:35:20 -465.471400 0.0000 BFGS: 215 13:35:20 -465.471400 0.0000 BFGS: 216 13:35:20 -465.471403 0.0000 BFGS: 217 13:35:20 -465.471402 0.0000 BFGS: 218 13:35:21 -465.471400 0.0000 BFGS: 219 13:35:21 -465.471410 0.0000 BFGS: 220 13:35:21 -465.471403 0.0000 BFGS: 221 13:35:21 -465.471399 0.0000 BFGS: 222 13:35:21 -465.471401 0.0000 BFGS: 223 13:35:21 -465.471401 0.0000 BFGS: 224 13:35:21 -465.471406 0.0000 BFGS: 225 13:35:21 -465.471406 0.0000 BFGS: 226 13:35:21 -465.471399 0.0000 BFGS: 227 13:35:21 -465.471399 0.0000 BFGS: 228 13:35:21 -465.471399 0.0000 BFGS: 229 13:35:21 -465.471399 0.0000 BFGS: 230 13:35:22 -465.471399 0.0000 BFGS: 231 13:35:22 -465.471408 0.0000 BFGS: 232 13:35:22 -465.471399 0.0000 BFGS: 233 13:35:22 -465.471399 0.0000 BFGS: 234 13:35:22 -465.471399 0.0000 BFGS: 235 13:35:22 -465.471402 0.0000 BFGS: 236 13:35:22 -465.471398 0.0000 BFGS: 237 13:35:22 -465.471399 0.0000 BFGS: 238 13:35:22 -465.471399 0.0000 BFGS: 239 13:35:22 -465.471402 0.0000 BFGS: 240 13:35:23 -465.471399 0.0000 BFGS: 241 13:35:23 -465.471389 0.0000 BFGS: 242 13:35:23 -465.471411 0.0000 BFGS: 243 13:35:23 -465.471403 0.0000 BFGS: 244 13:35:23 -465.471399 0.0000 BFGS: 245 13:35:23 -465.471401 0.0000 BFGS: 246 13:35:23 -465.471408 0.0000 BFGS: 247 13:35:23 -465.471406 0.0000 BFGS: 248 13:35:23 -465.471403 0.0000 BFGS: 249 13:35:23 -465.471411 0.0000 BFGS: 250 13:35:23 -465.471398 0.0000 BFGS: 251 13:35:23 -465.471396 0.0000 BFGS: 252 13:35:23 -465.471412 0.0000 BFGS: 253 13:35:23 -465.471408 0.0000 BFGS: 254 13:35:24 -465.471413 0.0000 BFGS: 255 13:35:24 -465.471406 0.0000 BFGS: 256 13:35:24 -465.471402 0.0000 BFGS: 257 13:35:24 -465.471400 0.0000 BFGS: 258 13:35:24 -465.471405 0.0000 BFGS: 259 13:35:24 -465.471402 0.0000 BFGS: 260 13:35:24 -465.471406 0.0000 BFGS: 261 13:35:24 -465.471390 0.0000 BFGS: 262 13:35:24 -465.471408 0.0000 BFGS: 263 13:35:24 -465.471412 0.0000 BFGS: 264 13:35:24 -465.471401 0.0000 BFGS: 265 13:35:24 -465.471399 0.0000 BFGS: 266 13:35:25 -465.471408 0.0000 BFGS: 267 13:35:25 -465.471401 0.0000 BFGS: 268 13:35:25 -465.471401 0.0000 BFGS: 269 13:35:25 -465.471389 0.0000 BFGS: 270 13:35:25 -465.471409 0.0000 BFGS: 271 13:35:25 -465.471411 0.0000 BFGS: 272 13:35:25 -465.471410 0.0000 BFGS: 273 13:35:25 -465.471391 0.0000 BFGS: 274 13:35:25 -465.471410 0.0000 BFGS: 275 13:35:25 -465.471402 0.0000 BFGS: 276 13:35:25 -465.471401 0.0000 BFGS: 277 13:35:25 -465.471401 0.0000 BFGS: 278 13:35:25 -465.471401 0.0000 BFGS: 279 13:35:26 -465.471401 0.0000 BFGS: 280 13:35:26 -465.471401 0.0000 BFGS: 281 13:35:26 -465.471401 0.0000 BFGS: 282 13:35:26 -465.471404 0.0000 BFGS: 283 13:35:26 -465.471402 0.0000 BFGS: 284 13:35:26 -465.471402 0.0000 BFGS: 285 13:35:26 -465.471402 0.0000 BFGS: 286 13:35:26 -465.471402 0.0000 BFGS: 287 13:35:26 -465.471402 0.0000 BFGS: 288 13:35:26 -465.471402 0.0000 BFGS: 289 13:35:26 -465.471401 0.0000 BFGS: 290 13:35:26 -465.471403 0.0000 BFGS: 291 13:35:27 -465.471402 0.0000 BFGS: 292 13:35:27 -465.471401 0.0000 BFGS: 293 13:35:27 -465.471404 0.0000 BFGS: 294 13:35:27 -465.471401 0.0000 BFGS: 295 13:35:27 -465.471403 0.0000 BFGS: 296 13:35:27 -465.471402 0.0000 BFGS: 297 13:35:27 -465.471401 0.0000 BFGS: 298 13:35:27 -465.471404 0.0000 BFGS: 299 13:35:27 -465.471401 0.0000 BFGS: 300 13:35:27 -465.471403 0.0000 BFGS: 301 13:35:27 -465.471402 0.0000 BFGS: 302 13:35:27 -465.471401 0.0000 BFGS: 303 13:35:27 -465.471404 0.0000 BFGS: 304 13:35:28 -465.471400 0.0000 BFGS: 305 13:35:28 -465.471404 0.0000 BFGS: 306 13:35:28 -465.471401 0.0000 BFGS: 307 13:35:28 -465.471404 0.0000 BFGS: 308 13:35:28 -465.471401 0.0000 BFGS: 309 13:35:28 -465.471404 0.0000 BFGS: 310 13:35:28 -465.471401 0.0000 BFGS: 311 13:35:28 -465.471404 0.0000 BFGS: 312 13:35:28 -465.471401 0.0000 BFGS: 313 13:35:28 -465.471404 0.0000 BFGS: 314 13:35:28 -465.471401 0.0000 BFGS: 315 13:35:29 -465.471404 0.0000 BFGS: 316 13:35:29 -465.471401 0.0000 BFGS: 317 13:35:29 -465.471404 0.0000 BFGS: 318 13:35:29 -465.471401 0.0000 BFGS: 319 13:35:29 -465.471404 0.0000 BFGS: 320 13:35:29 -465.471391 0.0000 BFGS: 321 13:35:29 -465.471403 0.0000 BFGS: 322 13:35:29 -465.471403 0.0000 BFGS: 323 13:35:29 -465.471401 0.0000 BFGS: 324 13:35:29 -465.471401 0.0000 BFGS: 325 13:35:29 -465.471402 0.0000 BFGS: 326 13:35:29 -465.471401 0.0000 BFGS: 327 13:35:30 -465.471402 0.0000 BFGS: 328 13:35:30 -465.471401 0.0000 BFGS: 329 13:35:30 -465.471402 0.0000 BFGS: 330 13:35:30 -465.471401 0.0000 BFGS: 331 13:35:30 -465.471402 0.0000 BFGS: 332 13:35:30 -465.471401 0.0000 BFGS: 333 13:35:30 -465.471401 0.0000 BFGS: 334 13:35:30 -465.471402 0.0000 BFGS: 335 13:35:30 -465.471401 0.0000 BFGS: 336 13:35:30 -465.471401 0.0000 BFGS: 337 13:35:30 -465.471392 0.0000 BFGS: 338 13:35:30 -465.471400 0.0000 BFGS: 339 13:35:30 -465.471399 0.0000 BFGS: 340 13:35:30 -465.471400 0.0000 BFGS: 341 13:35:30 -465.471402 0.0000 BFGS: 342 13:35:30 -465.471391 0.0000 BFGS: 343 13:35:30 -465.471404 0.0000 BFGS: 344 13:35:30 -465.471394 0.0000 BFGS: 345 13:35:30 -465.471400 0.0000 BFGS: 346 13:35:31 -465.471401 0.0000 BFGS: 347 13:35:31 -465.471408 0.0000 BFGS: 348 13:35:31 -465.471399 0.0000 BFGS: 349 13:35:31 -465.471398 0.0000 BFGS: 350 13:35:31 -465.471399 0.0000 BFGS: 351 13:35:31 -465.471399 0.0000 BFGS: 352 13:35:31 -465.471399 0.0000 BFGS: 353 13:35:31 -465.471399 0.0000 BFGS: 354 13:35:31 -465.471402 0.0000 BFGS: 355 13:35:31 -465.471398 0.0000 BFGS: 356 13:35:31 -465.471399 0.0000 BFGS: 357 13:35:31 -465.471399 0.0000 BFGS: 358 13:35:31 -465.471399 0.0000 BFGS: 359 13:35:31 -465.471399 0.0000 BFGS: 360 13:35:31 -465.471399 0.0000 BFGS: 361 13:35:31 -465.471399 0.0000 BFGS: 362 13:35:31 -465.471399 0.0000 BFGS: 363 13:35:31 -465.471399 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13:42:48 -465.471409 0.0000 BFGS: 9769 13:42:48 -465.471411 0.0000 BFGS: 9770 13:42:48 -465.471409 0.0000 BFGS: 9771 13:42:48 -465.471409 0.0000 BFGS: 9772 13:42:48 -465.471411 0.0000 BFGS: 9773 13:42:48 -465.471409 0.0000 BFGS: 9774 13:42:48 -465.471412 0.0000 BFGS: 9775 13:42:48 -465.471409 0.0000 BFGS: 9776 13:42:48 -465.471412 0.0000 BFGS: 9777 13:42:48 -465.471409 0.0000 BFGS: 9778 13:42:48 -465.471411 0.0000 BFGS: 9779 13:42:48 -465.471409 0.0000 BFGS: 9780 13:42:48 -465.471412 0.0000 BFGS: 9781 13:42:48 -465.471409 0.0000 BFGS: 9782 13:42:48 -465.471412 0.0000 BFGS: 9783 13:42:48 -465.471410 0.0000 BFGS: 9784 13:42:48 -465.471410 0.0000 BFGS: 9785 13:42:48 -465.471410 0.0000 BFGS: 9786 13:42:48 -465.471409 0.0000 BFGS: 9787 13:42:48 -465.471410 0.0000 BFGS: 9788 13:42:48 -465.471410 0.0000 BFGS: 9789 13:42:48 -465.471410 0.0000 BFGS: 9790 13:42:48 -465.471409 0.0000 BFGS: 9791 13:42:48 -465.471410 0.0000 BFGS: 9792 13:42:48 -465.471411 0.0000 BFGS: 9793 13:42:48 -465.471410 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13:42:49 -465.471410 0.0000 BFGS: 9871 13:42:49 -465.471410 0.0000 BFGS: 9872 13:42:49 -465.471409 0.0000 BFGS: 9873 13:42:49 -465.471401 0.0000 BFGS: 9874 13:42:49 -465.471410 0.0000 BFGS: 9875 13:42:49 -465.471409 0.0000 BFGS: 9876 13:42:49 -465.471408 0.0000 BFGS: 9877 13:42:49 -465.471410 0.0000 BFGS: 9878 13:42:49 -465.471398 0.0000 BFGS: 9879 13:42:49 -465.471411 0.0000 BFGS: 9880 13:42:49 -465.471409 0.0000 BFGS: 9881 13:42:49 -465.471410 0.0000 BFGS: 9882 13:42:49 -465.471410 0.0000 BFGS: 9883 13:42:49 -465.471408 0.0000 BFGS: 9884 13:42:49 -465.471410 0.0000 BFGS: 9885 13:42:49 -465.471408 0.0000 BFGS: 9886 13:42:49 -465.471410 0.0000 BFGS: 9887 13:42:49 -465.471408 0.0000 BFGS: 9888 13:42:49 -465.471410 0.0000 BFGS: 9889 13:42:49 -465.471410 0.0000 BFGS: 9890 13:42:49 -465.471408 0.0000 BFGS: 9891 13:42:49 -465.471410 0.0000 BFGS: 9892 13:42:49 -465.471408 0.0000 BFGS: 9893 13:42:49 -465.471410 0.0000 BFGS: 9894 13:42:49 -465.471408 0.0000 BFGS: 9895 13:42:49 -465.471399 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13:42:50 -465.471409 0.0000 BFGS: 9922 13:42:50 -465.471408 0.0000 BFGS: 9923 13:42:50 -465.471407 0.0000 BFGS: 9924 13:42:50 -465.471398 0.0000 BFGS: 9925 13:42:50 -465.471410 0.0000 BFGS: 9926 13:42:50 -465.471410 0.0000 BFGS: 9927 13:42:50 -465.471408 0.0000 BFGS: 9928 13:42:50 -465.471408 0.0000 BFGS: 9929 13:42:50 -465.471408 0.0000 BFGS: 9930 13:42:50 -465.471408 0.0000 BFGS: 9931 13:42:50 -465.471408 0.0000 BFGS: 9932 13:42:50 -465.471407 0.0000 BFGS: 9933 13:42:50 -465.471408 0.0000 BFGS: 9934 13:42:50 -465.471399 0.0000 BFGS: 9935 13:42:50 -465.471408 0.0000 BFGS: 9936 13:42:50 -465.471410 0.0000 BFGS: 9937 13:42:50 -465.471408 0.0000 BFGS: 9938 13:42:50 -465.471410 0.0000 BFGS: 9939 13:42:50 -465.471408 0.0000 BFGS: 9940 13:42:50 -465.471407 0.0000 BFGS: 9941 13:42:50 -465.471408 0.0000 BFGS: 9942 13:42:50 -465.471409 0.0000 BFGS: 9943 13:42:50 -465.471399 0.0000 BFGS: 9944 13:42:50 -465.471410 0.0000 BFGS: 9945 13:42:50 -465.471409 0.0000 BFGS: 9946 13:42:50 -465.471408 0.0000 BFGS: 9947 13:42:50 -465.471409 0.0000 BFGS: 9948 13:42:50 -465.471408 0.0000 BFGS: 9949 13:42:50 -465.471409 0.0000 BFGS: 9950 13:42:50 -465.471408 0.0000 BFGS: 9951 13:42:50 -465.471407 0.0000 BFGS: 9952 13:42:50 -465.471408 0.0000 BFGS: 9953 13:42:50 -465.471409 0.0000 BFGS: 9954 13:42:50 -465.471408 0.0000 BFGS: 9955 13:42:50 -465.471408 0.0000 BFGS: 9956 13:42:50 -465.471410 0.0000 BFGS: 9957 13:42:50 -465.471409 0.0000 BFGS: 9958 13:42:50 -465.471408 0.0000 BFGS: 9959 13:42:50 -465.471410 0.0000 BFGS: 9960 13:42:50 -465.471408 0.0000 BFGS: 9961 13:42:50 -465.471409 0.0000 BFGS: 9962 13:42:50 -465.471408 0.0000 BFGS: 9963 13:42:50 -465.471400 0.0000 BFGS: 9964 13:42:50 -465.471410 0.0000 BFGS: 9965 13:42:50 -465.471409 0.0000 BFGS: 9966 13:42:50 -465.471409 0.0000 BFGS: 9967 13:42:50 -465.471408 0.0000 BFGS: 9968 13:42:50 -465.471410 0.0000 BFGS: 9969 13:42:50 -465.471408 0.0000 BFGS: 9970 13:42:50 -465.471409 0.0000 BFGS: 9971 13:42:50 -465.471408 0.0000 BFGS: 9972 13:42:50 -465.471400 0.0000 BFGS: 9973 13:42:50 -465.471410 0.0000 BFGS: 9974 13:42:50 -465.471410 0.0000 BFGS: 9975 13:42:50 -465.471410 0.0000 BFGS: 9976 13:42:50 -465.471408 0.0000 BFGS: 9977 13:42:50 -465.471409 0.0000 BFGS: 9978 13:42:50 -465.471408 0.0000 BFGS: 9979 13:42:50 -465.471400 0.0000 BFGS: 9980 13:42:50 -465.471410 0.0000 BFGS: 9981 13:42:50 -465.471410 0.0000 BFGS: 9982 13:42:50 -465.471409 0.0000 BFGS: 9983 13:42:50 -465.471410 0.0000 BFGS: 9984 13:42:50 -465.471408 0.0000 BFGS: 9985 13:42:50 -465.471399 0.0000 BFGS: 9986 13:42:50 -465.471410 0.0000 BFGS: 9987 13:42:50 -465.471410 0.0000 BFGS: 9988 13:42:50 -465.471409 0.0000 BFGS: 9989 13:42:50 -465.471401 0.0000 BFGS: 9990 13:42:50 -465.471401 0.0000 BFGS: 9991 13:42:50 -465.471409 0.0000 BFGS: 9992 13:42:50 -465.471409 0.0000 BFGS: 9993 13:42:50 -465.471408 0.0000 BFGS: 9994 13:42:50 -465.471409 0.0000 BFGS: 9995 13:42:50 -465.471408 0.0000 BFGS: 9996 13:42:50 -465.471409 0.0000 BFGS: 9997 13:42:50 -465.471410 0.0000 BFGS: 9998 13:42:50 -465.471410 0.0000 BFGS: 9999 13:42:50 -465.471408 0.0000 BFGS: 10000 13:42:51 -465.471408 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.140842046580016e-07 eV/Angstrom Maximum stress component: 8.4807597409313e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.86856134e-01 2.35235722e-36 1.54074396e-33] [7.13143866e-01 0.00000000e+00 5.00000000e-01] [7.86856134e-01 5.00000000e-01 1.54074396e-33] [2.13143866e-01 5.00000000e-01 5.00000000e-01] [2.35764617e-36 8.89092969e-01 2.50000000e-01] [0.00000000e+00 1.10907031e-01 7.50000000e-01] [5.00000000e-01 3.89092969e-01 2.50000000e-01] [5.00000000e-01 6.10907031e-01 7.50000000e-01] [6.93251366e-01 2.18332904e-01 9.11400951e-01] [3.06748634e-01 7.81667096e-01 4.11400951e-01] [3.06748634e-01 2.18332904e-01 5.88599049e-01] [6.93251366e-01 7.81667096e-01 8.85990488e-02] [1.93251366e-01 7.18332904e-01 9.11400951e-01] [8.06748634e-01 2.81667096e-01 4.11400951e-01] [8.06748634e-01 7.18332904e-01 5.88599049e-01] [1.93251366e-01 2.81667096e-01 8.85990488e-02] [7.95191236e-01 1.50829478e-01 6.46115189e-01] [2.04808764e-01 8.49170522e-01 1.46115189e-01] [2.04808764e-01 1.50829478e-01 8.53884811e-01] [7.95191236e-01 8.49170522e-01 3.53884811e-01] [2.95191236e-01 6.50829478e-01 6.46115189e-01] [7.04808764e-01 3.49170522e-01 1.46115189e-01] [7.04808764e-01 6.50829478e-01 8.53884811e-01] [2.95191236e-01 3.49170522e-01 3.53884811e-01]] cellpar = Cell([7.248147320941804, 8.65794219104936, 4.854377029820793]) forces = [[ 2.11438909e-07 0.00000000e+00 4.30810679e-30] [-2.11438909e-07 0.00000000e+00 0.00000000e+00] [ 2.11438909e-07 0.00000000e+00 0.00000000e+00] [-2.11438909e-07 -3.41495606e-30 -1.25653115e-30] [ 0.00000000e+00 -3.31240868e-07 0.00000000e+00] [ 0.00000000e+00 3.31240868e-07 0.00000000e+00] [ 0.00000000e+00 -3.31240868e-07 0.00000000e+00] [ 0.00000000e+00 3.31240868e-07 0.00000000e+00] [ 2.26170810e-08 7.87284854e-08 3.17217917e-07] [-2.26170810e-08 -7.87284854e-08 3.17217917e-07] [-2.26170810e-08 7.87284854e-08 -3.17217917e-07] [ 2.26170810e-08 -7.87284854e-08 -3.17217917e-07] [ 2.26170810e-08 7.87284854e-08 3.17217917e-07] [-2.26170810e-08 -7.87284854e-08 3.17217917e-07] [-2.26170810e-08 7.87284854e-08 -3.17217917e-07] [ 2.26170810e-08 -7.87284854e-08 -3.17217917e-07] [-1.69604149e-07 -9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 -9.14084205e-07 -2.94276122e-07] [-1.69604149e-07 9.14084205e-07 -2.94276122e-07] [-1.69604149e-07 -9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 -9.14084205e-07 -2.94276122e-07] [-1.69604149e-07 9.14084205e-07 -2.94276122e-07]] stress = [1.86467572e-08 8.48075974e-08 5.08674066e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.39464200518366 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 13:42:55 -464.574616 1.0332 BFGS: 1 13:42:55 -464.721511 0.7900 BFGS: 2 13:42:55 -464.935988 0.3368 BFGS: 3 13:42:55 -464.949347 0.2787 BFGS: 4 13:42:55 -464.968598 0.1810 BFGS: 5 13:42:55 -464.973711 0.1618 BFGS: 6 13:42:55 -464.978746 0.1541 BFGS: 7 13:42:55 -464.982390 0.1479 BFGS: 8 13:42:55 -464.986495 0.1286 BFGS: 9 13:42:55 -464.988939 0.1021 BFGS: 10 13:42:55 -464.990455 0.0854 BFGS: 11 13:42:55 -464.991764 0.0793 BFGS: 12 13:42:55 -464.993690 0.0859 BFGS: 13 13:42:55 -464.998842 0.0713 BFGS: 14 13:42:55 -465.000069 0.0573 BFGS: 15 13:42:55 -465.000920 0.0647 BFGS: 16 13:42:55 -465.003753 0.0786 BFGS: 17 13:42:55 -465.007142 0.1495 BFGS: 18 13:42:55 -465.013448 0.2105 BFGS: 19 13:42:55 -465.017651 0.2412 BFGS: 20 13:42:55 -465.023823 0.2527 BFGS: 21 13:42:55 -465.029628 0.2504 BFGS: 22 13:42:55 -465.036384 0.2359 BFGS: 23 13:42:55 -465.043103 0.2103 BFGS: 24 13:42:55 -465.049949 0.1724 BFGS: 25 13:42:55 -465.055165 0.1191 BFGS: 26 13:42:55 -465.059087 0.1146 BFGS: 27 13:42:55 -465.059708 0.1189 BFGS: 28 13:42:55 -465.060414 0.1186 BFGS: 29 13:42:55 -465.062808 0.1158 BFGS: 30 13:42:55 -465.065378 0.1389 BFGS: 31 13:42:55 -465.070089 0.1848 BFGS: 32 13:42:55 -465.076232 0.2008 BFGS: 33 13:42:55 -465.081501 0.2001 BFGS: 34 13:42:55 -465.087811 0.1879 BFGS: 35 13:42:55 -465.093347 0.1695 BFGS: 36 13:42:55 -465.099098 0.1446 BFGS: 37 13:42:55 -465.105868 0.1171 BFGS: 38 13:42:55 -465.109244 0.0865 BFGS: 39 13:42:55 -465.111699 0.0557 BFGS: 40 13:42:55 -465.114542 0.0258 BFGS: 41 13:42:55 -465.116070 0.0288 BFGS: 42 13:42:55 -465.116149 0.0140 BFGS: 43 13:42:55 -465.116217 0.0175 BFGS: 44 13:42:55 -465.116255 0.0183 BFGS: 45 13:42:55 -465.116349 0.0175 BFGS: 46 13:42:55 -465.116459 0.0145 BFGS: 47 13:42:56 -465.116597 0.0139 BFGS: 48 13:42:56 -465.116731 0.0131 BFGS: 49 13:42:56 -465.116871 0.0055 BFGS: 50 13:42:56 -465.116890 0.0044 BFGS: 51 13:42:56 -465.116875 0.0032 BFGS: 52 13:42:56 -465.116871 0.0028 BFGS: 53 13:42:56 -465.116872 0.0022 BFGS: 54 13:42:56 -465.116877 0.0022 BFGS: 55 13:42:56 -465.116928 0.0020 BFGS: 56 13:42:56 -465.116929 0.0029 BFGS: 57 13:42:56 -465.116927 0.0033 BFGS: 58 13:42:56 -465.116959 0.0021 BFGS: 59 13:42:56 -465.116963 0.0006 BFGS: 60 13:42:56 -465.116958 0.0001 BFGS: 61 13:42:56 -465.116967 0.0000 BFGS: 62 13:42:56 -465.116966 0.0000 BFGS: 63 13:42:56 -465.116990 0.0000 BFGS: 64 13:42:56 -465.116958 0.0000 BFGS: 65 13:42:56 -465.116953 0.0000 BFGS: 66 13:42:56 -465.116963 0.0000 BFGS: 67 13:42:56 -465.116956 0.0000 BFGS: 68 13:42:56 -465.116960 0.0000 BFGS: 69 13:42:56 -465.116964 0.0000 BFGS: 70 13:42:56 -465.116961 0.0000 BFGS: 71 13:42:56 -465.116962 0.0000 BFGS: 72 13:42:56 -465.116963 0.0000 BFGS: 73 13:42:56 -465.116959 0.0000 BFGS: 74 13:42:56 -465.116958 0.0000 BFGS: 75 13:42:56 -465.116963 0.0000 BFGS: 76 13:42:56 -465.116961 0.0000 BFGS: 77 13:42:56 -465.116961 0.0000 BFGS: 78 13:42:56 -465.116960 0.0000 BFGS: 79 13:42:56 -465.116964 0.0000 BFGS: 80 13:42:56 -465.116958 0.0000 BFGS: 81 13:42:56 -465.116956 0.0000 BFGS: 82 13:42:56 -465.116966 0.0000 BFGS: 83 13:42:56 -465.116960 0.0001 BFGS: 84 13:42:56 -465.116953 0.0000 BFGS: 85 13:42:56 -465.116968 0.0000 BFGS: 86 13:42:56 -465.116956 0.0000 BFGS: 87 13:42:56 -465.116957 0.0000 BFGS: 88 13:42:56 -465.116964 0.0000 BFGS: 89 13:42:56 -465.116955 0.0000 BFGS: 90 13:42:56 -465.116962 0.0000 BFGS: 91 13:42:56 -465.116957 0.0000 BFGS: 92 13:42:56 -465.116962 0.0000 BFGS: 93 13:42:56 -465.116973 0.0000 BFGS: 94 13:42:56 -465.116971 0.0001 BFGS: 95 13:42:56 -465.116956 0.0000 BFGS: 96 13:42:56 -465.116957 0.0000 BFGS: 97 13:42:56 -465.116961 0.0000 BFGS: 98 13:42:56 -465.116973 0.0000 BFGS: 99 13:42:56 -465.116957 0.0000 BFGS: 100 13:42:56 -465.116973 0.0000 BFGS: 101 13:42:56 -465.116973 0.0000 BFGS: 102 13:42:56 -465.116957 0.0000 BFGS: 103 13:42:56 -465.116961 0.0000 BFGS: 104 13:42:57 -465.116958 0.0000 BFGS: 105 13:42:57 -465.116974 0.0000 BFGS: 106 13:42:57 -465.116959 0.0000 BFGS: 107 13:42:57 -465.116959 0.0000 BFGS: 108 13:42:57 -465.116952 0.0001 BFGS: 109 13:42:57 -465.116971 0.0000 BFGS: 110 13:42:57 -465.116968 0.0000 BFGS: 111 13:42:57 -465.116960 0.0000 BFGS: 112 13:42:57 -465.116988 0.0000 BFGS: 113 13:42:57 -465.116956 0.0001 BFGS: 114 13:42:57 -465.116958 0.0000 BFGS: 115 13:42:57 -465.116959 0.0000 BFGS: 116 13:42:58 -465.116965 0.0000 BFGS: 117 13:42:58 -465.116966 0.0000 BFGS: 118 13:42:58 -465.116968 0.0000 BFGS: 119 13:42:58 -465.116975 0.0001 BFGS: 120 13:42:58 -465.116952 0.0000 BFGS: 121 13:42:58 -465.116960 0.0000 BFGS: 122 13:42:59 -465.116966 0.0000 BFGS: 123 13:42:59 -465.116966 0.0000 BFGS: 124 13:42:59 -465.116970 0.0000 BFGS: 125 13:42:59 -465.116968 0.0000 BFGS: 126 13:42:59 -465.116968 0.0000 BFGS: 127 13:42:59 -465.116968 0.0000 BFGS: 128 13:42:59 -465.116985 0.0000 BFGS: 129 13:42:59 -465.116963 0.0000 BFGS: 130 13:42:59 -465.116969 0.0000 BFGS: 131 13:43:00 -465.116966 0.0000 BFGS: 132 13:43:00 -465.116968 0.0000 BFGS: 133 13:43:00 -465.116985 0.0000 BFGS: 134 13:43:00 -465.116964 0.0000 BFGS: 135 13:43:00 -465.116965 0.0000 BFGS: 136 13:43:00 -465.116970 0.0000 BFGS: 137 13:43:00 -465.116965 0.0000 BFGS: 138 13:43:01 -465.116968 0.0000 BFGS: 139 13:43:01 -465.116983 0.0000 BFGS: 140 13:43:01 -465.116962 0.0000 BFGS: 141 13:43:01 -465.116968 0.0000 BFGS: 142 13:43:01 -465.116968 0.0000 BFGS: 143 13:43:01 -465.116968 0.0000 BFGS: 144 13:43:01 -465.116968 0.0000 BFGS: 145 13:43:01 -465.116968 0.0000 BFGS: 146 13:43:01 -465.116968 0.0000 BFGS: 147 13:43:01 -465.116967 0.0000 BFGS: 148 13:43:01 -465.116984 0.0000 BFGS: 149 13:43:02 -465.116959 0.0001 BFGS: 150 13:43:02 -465.116959 0.0000 BFGS: 151 13:43:02 -465.116967 0.0000 BFGS: 152 13:43:02 -465.116979 0.0000 BFGS: 153 13:43:02 -465.116969 0.0000 BFGS: 154 13:43:03 -465.116984 0.0000 BFGS: 155 13:43:03 -465.116962 0.0000 BFGS: 156 13:43:03 -465.116970 0.0000 BFGS: 157 13:43:03 -465.116969 0.0000 BFGS: 158 13:43:03 -465.116969 0.0000 BFGS: 159 13:43:03 -465.116967 0.0000 BFGS: 160 13:43:03 -465.116969 0.0000 BFGS: 161 13:43:03 -465.116969 0.0000 BFGS: 162 13:43:04 -465.116969 0.0000 BFGS: 163 13:43:04 -465.116967 0.0000 BFGS: 164 13:43:04 -465.116969 0.0000 BFGS: 165 13:43:04 -465.116969 0.0000 BFGS: 166 13:43:04 -465.116967 0.0000 BFGS: 167 13:43:04 -465.116970 0.0000 BFGS: 168 13:43:04 -465.116966 0.0000 BFGS: 169 13:43:05 -465.116969 0.0000 BFGS: 170 13:43:05 -465.116969 0.0000 BFGS: 171 13:43:05 -465.116985 0.0000 BFGS: 172 13:43:05 -465.116961 0.0000 BFGS: 173 13:43:05 -465.116969 0.0000 BFGS: 174 13:43:05 -465.116968 0.0000 BFGS: 175 13:43:05 -465.116969 0.0000 BFGS: 176 13:43:05 -465.116966 0.0000 BFGS: 177 13:43:06 -465.116971 0.0000 BFGS: 178 13:43:06 -465.116966 0.0000 BFGS: 179 13:43:06 -465.116969 0.0000 BFGS: 180 13:43:06 -465.116969 0.0000 BFGS: 181 13:43:06 -465.116969 0.0000 BFGS: 182 13:43:06 -465.116968 0.0000 BFGS: 183 13:43:06 -465.116969 0.0000 BFGS: 184 13:43:07 -465.116968 0.0000 BFGS: 185 13:43:07 -465.116968 0.0000 BFGS: 186 13:43:07 -465.116960 0.0001 BFGS: 187 13:43:07 -465.116962 0.0000 BFGS: 188 13:43:07 -465.116964 0.0000 BFGS: 189 13:43:08 -465.116959 0.0000 BFGS: 190 13:43:08 -465.116961 0.0000 BFGS: 191 13:43:08 -465.116970 0.0000 BFGS: 192 13:43:08 -465.116969 0.0000 BFGS: 193 13:43:08 -465.116971 0.0000 BFGS: 194 13:43:08 -465.116966 0.0000 BFGS: 195 13:43:08 -465.116966 0.0000 BFGS: 196 13:43:08 -465.116968 0.0000 BFGS: 197 13:43:08 -465.116969 0.0000 BFGS: 198 13:43:09 -465.116969 0.0000 BFGS: 199 13:43:09 -465.116963 0.0001 BFGS: 200 13:43:09 -465.116961 0.0000 BFGS: 201 13:43:09 -465.116961 0.0000 BFGS: 202 13:43:09 -465.116972 0.0000 BFGS: 203 13:43:09 -465.116972 0.0000 BFGS: 204 13:43:09 -465.116970 0.0000 BFGS: 205 13:43:09 -465.116966 0.0000 BFGS: 206 13:43:09 -465.116963 0.0001 BFGS: 207 13:43:10 -465.116980 0.0000 BFGS: 208 13:43:10 -465.116964 0.0000 BFGS: 209 13:43:10 -465.116960 0.0000 BFGS: 210 13:43:10 -465.116969 0.0000 BFGS: 211 13:43:10 -465.116969 0.0000 BFGS: 212 13:43:10 -465.116967 0.0000 BFGS: 213 13:43:10 -465.116968 0.0000 BFGS: 214 13:43:10 -465.116967 0.0000 BFGS: 215 13:43:10 -465.116969 0.0000 BFGS: 216 13:43:10 -465.116967 0.0000 BFGS: 217 13:43:10 -465.116966 0.0000 BFGS: 218 13:43:11 -465.116968 0.0000 BFGS: 219 13:43:11 -465.116969 0.0000 BFGS: 220 13:43:11 -465.116966 0.0000 BFGS: 221 13:43:11 -465.116966 0.0000 BFGS: 222 13:43:11 -465.116985 0.0000 BFGS: 223 13:43:11 -465.116964 0.0000 BFGS: 224 13:43:11 -465.116969 0.0000 BFGS: 225 13:43:11 -465.116969 0.0000 BFGS: 226 13:43:11 -465.116970 0.0000 BFGS: 227 13:43:11 -465.116965 0.0000 BFGS: 228 13:43:11 -465.116968 0.0000 BFGS: 229 13:43:12 -465.116964 0.0001 BFGS: 230 13:43:12 -465.116963 0.0000 BFGS: 231 13:43:12 -465.116969 0.0000 BFGS: 232 13:43:12 -465.116968 0.0000 BFGS: 233 13:43:12 -465.116968 0.0000 BFGS: 234 13:43:12 -465.116969 0.0000 BFGS: 235 13:43:12 -465.116968 0.0000 BFGS: 236 13:43:12 -465.116970 0.0000 BFGS: 237 13:43:12 -465.116968 0.0000 BFGS: 238 13:43:12 -465.116969 0.0000 BFGS: 239 13:43:12 -465.116970 0.0000 BFGS: 240 13:43:12 -465.116967 0.0000 BFGS: 241 13:43:12 -465.116970 0.0000 BFGS: 242 13:43:12 -465.116969 0.0000 BFGS: 243 13:43:13 -465.116963 0.0001 BFGS: 244 13:43:13 -465.116969 0.0000 BFGS: 245 13:43:13 -465.116968 0.0000 BFGS: 246 13:43:13 -465.116969 0.0000 BFGS: 247 13:43:13 -465.116969 0.0000 BFGS: 248 13:43:13 -465.116968 0.0000 BFGS: 249 13:43:13 -465.116964 0.0001 BFGS: 250 13:43:13 -465.116968 0.0000 BFGS: 251 13:43:13 -465.116969 0.0000 BFGS: 252 13:43:13 -465.116969 0.0000 BFGS: 253 13:43:13 -465.116968 0.0000 BFGS: 254 13:43:13 -465.116970 0.0000 BFGS: 255 13:43:13 -465.116968 0.0000 BFGS: 256 13:43:14 -465.116964 0.0001 BFGS: 257 13:43:14 -465.116968 0.0000 BFGS: 258 13:43:14 -465.116986 0.0000 BFGS: 259 13:43:14 -465.116963 0.0000 BFGS: 260 13:43:14 -465.116968 0.0000 BFGS: 261 13:43:14 -465.116969 0.0000 BFGS: 262 13:43:14 -465.116969 0.0000 BFGS: 263 13:43:14 -465.116968 0.0000 BFGS: 264 13:43:14 -465.116970 0.0000 BFGS: 265 13:43:14 -465.116970 0.0000 BFGS: 266 13:43:14 -465.116985 0.0000 BFGS: 267 13:43:14 -465.116961 0.0000 BFGS: 268 13:43:14 -465.116970 0.0000 BFGS: 269 13:43:14 -465.116968 0.0000 BFGS: 270 13:43:15 -465.116965 0.0001 BFGS: 271 13:43:15 -465.116963 0.0000 BFGS: 272 13:43:15 -465.116969 0.0000 BFGS: 273 13:43:15 -465.116969 0.0000 BFGS: 274 13:43:15 -465.116968 0.0000 BFGS: 275 13:43:15 -465.116985 0.0000 BFGS: 276 13:43:15 -465.116962 0.0000 BFGS: 277 13:43:15 -465.116969 0.0000 BFGS: 278 13:43:15 -465.116970 0.0000 BFGS: 279 13:43:15 -465.116968 0.0000 BFGS: 280 13:43:15 -465.116986 0.0000 BFGS: 281 13:43:15 -465.116961 0.0000 BFGS: 282 13:43:15 -465.116969 0.0000 BFGS: 283 13:43:15 -465.116970 0.0000 BFGS: 284 13:43:15 -465.116968 0.0000 BFGS: 285 13:43:15 -465.116968 0.0000 BFGS: 286 13:43:16 -465.116968 0.0000 BFGS: 287 13:43:16 -465.116970 0.0000 BFGS: 288 13:43:16 -465.116968 0.0000 BFGS: 289 13:43:16 -465.116968 0.0000 BFGS: 290 13:43:16 -465.116968 0.0000 BFGS: 291 13:43:16 -465.116969 0.0000 BFGS: 292 13:43:16 -465.116969 0.0000 BFGS: 293 13:43:16 -465.116985 0.0000 BFGS: 294 13:43:16 -465.116968 0.0000 BFGS: 295 13:43:16 -465.116968 0.0000 BFGS: 296 13:43:16 -465.116969 0.0000 BFGS: 297 13:43:16 -465.116969 0.0000 BFGS: 298 13:43:16 -465.116968 0.0000 BFGS: 299 13:43:16 -465.116968 0.0000 BFGS: 300 13:43:16 -465.116969 0.0000 BFGS: 301 13:43:16 -465.116985 0.0000 BFGS: 302 13:43:16 -465.116962 0.0000 BFGS: 303 13:43:16 -465.116969 0.0000 BFGS: 304 13:43:16 -465.116969 0.0000 BFGS: 305 13:43:16 -465.116968 0.0000 BFGS: 306 13:43:16 -465.116969 0.0000 BFGS: 307 13:43:17 -465.116970 0.0000 BFGS: 308 13:43:17 -465.116968 0.0000 BFGS: 309 13:43:17 -465.116985 0.0000 BFGS: 310 13:43:17 -465.116968 0.0000 BFGS: 311 13:43:17 -465.116968 0.0000 BFGS: 312 13:43:17 -465.116969 0.0000 BFGS: 313 13:43:17 -465.116969 0.0000 BFGS: 314 13:43:17 -465.116968 0.0000 BFGS: 315 13:43:17 -465.116969 0.0000 BFGS: 316 13:43:17 -465.116969 0.0000 BFGS: 317 13:43:17 -465.116968 0.0000 BFGS: 318 13:43:17 -465.116968 0.0000 BFGS: 319 13:43:17 -465.116968 0.0000 BFGS: 320 13:43:17 -465.116969 0.0000 BFGS: 321 13:43:17 -465.116968 0.0000 BFGS: 322 13:43:17 -465.116968 0.0000 BFGS: 323 13:43:18 -465.116968 0.0000 BFGS: 324 13:43:18 -465.116986 0.0000 BFGS: 325 13:43:18 -465.116967 0.0000 BFGS: 326 13:43:18 -465.116969 0.0000 BFGS: 327 13:43:18 -465.116969 0.0000 BFGS: 328 13:43:18 -465.116968 0.0000 BFGS: 329 13:43:18 -465.116968 0.0000 BFGS: 330 13:43:18 -465.116964 0.0001 BFGS: 331 13:43:18 -465.116969 0.0000 BFGS: 332 13:43:18 -465.116969 0.0000 BFGS: 333 13:43:18 -465.116969 0.0000 BFGS: 334 13:43:18 -465.116969 0.0000 BFGS: 335 13:43:19 -465.116969 0.0000 BFGS: 336 13:43:19 -465.116968 0.0000 BFGS: 337 13:43:19 -465.116987 0.0000 BFGS: 338 13:43:19 -465.116962 0.0000 BFGS: 339 13:43:19 -465.116968 0.0000 BFGS: 340 13:43:19 -465.116970 0.0000 BFGS: 341 13:43:19 -465.116968 0.0000 BFGS: 342 13:43:19 -465.116969 0.0000 BFGS: 343 13:43:19 -465.116968 0.0000 BFGS: 344 13:43:19 -465.116968 0.0000 BFGS: 345 13:43:19 -465.116968 0.0000 BFGS: 346 13:43:20 -465.116969 0.0000 BFGS: 347 13:43:20 -465.116969 0.0000 BFGS: 348 13:43:20 -465.116969 0.0000 BFGS: 349 13:43:20 -465.116985 0.0000 BFGS: 350 13:43:20 -465.116962 0.0000 BFGS: 351 13:43:20 -465.116968 0.0000 BFGS: 352 13:43:20 -465.116968 0.0000 BFGS: 353 13:43:20 -465.116987 0.0000 BFGS: 354 13:43:20 -465.116978 0.0000 BFGS: 355 13:43:20 -465.116963 0.0001 BFGS: 356 13:43:20 -465.116968 0.0000 BFGS: 357 13:43:20 -465.116969 0.0000 BFGS: 358 13:43:21 -465.116969 0.0000 BFGS: 359 13:43:21 -465.116969 0.0000 BFGS: 360 13:43:21 -465.116968 0.0000 BFGS: 361 13:43:21 -465.116970 0.0000 BFGS: 362 13:43:21 -465.116968 0.0000 BFGS: 363 13:43:21 -465.116964 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0.0000 BFGS: 9743 13:50:07 -465.116956 0.0000 BFGS: 9744 13:50:07 -465.116956 0.0000 BFGS: 9745 13:50:07 -465.116956 0.0000 BFGS: 9746 13:50:07 -465.116956 0.0000 BFGS: 9747 13:50:07 -465.116956 0.0000 BFGS: 9748 13:50:07 -465.116956 0.0000 BFGS: 9749 13:50:07 -465.116951 0.0001 BFGS: 9750 13:50:07 -465.116956 0.0000 BFGS: 9751 13:50:07 -465.116957 0.0000 BFGS: 9752 13:50:07 -465.116957 0.0000 BFGS: 9753 13:50:07 -465.116957 0.0000 BFGS: 9754 13:50:07 -465.116957 0.0000 BFGS: 9755 13:50:07 -465.116957 0.0000 BFGS: 9756 13:50:07 -465.116957 0.0000 BFGS: 9757 13:50:07 -465.116957 0.0000 BFGS: 9758 13:50:07 -465.116957 0.0000 BFGS: 9759 13:50:07 -465.116957 0.0000 BFGS: 9760 13:50:07 -465.116952 0.0001 BFGS: 9761 13:50:07 -465.116974 0.0000 BFGS: 9762 13:50:07 -465.116957 0.0000 BFGS: 9763 13:50:07 -465.116973 0.0000 BFGS: 9764 13:50:07 -465.116958 0.0000 BFGS: 9765 13:50:07 -465.116956 0.0000 BFGS: 9766 13:50:07 -465.116973 0.0000 BFGS: 9767 13:50:08 -465.116958 0.0000 BFGS: 9768 13:50:08 -465.116973 0.0000 BFGS: 9769 13:50:08 -465.116958 0.0000 BFGS: 9770 13:50:08 -465.116956 0.0000 BFGS: 9771 13:50:08 -465.116956 0.0000 BFGS: 9772 13:50:08 -465.116973 0.0000 BFGS: 9773 13:50:08 -465.116957 0.0000 BFGS: 9774 13:50:08 -465.116956 0.0000 BFGS: 9775 13:50:08 -465.116956 0.0000 BFGS: 9776 13:50:08 -465.116956 0.0000 BFGS: 9777 13:50:08 -465.116957 0.0000 BFGS: 9778 13:50:08 -465.116957 0.0000 BFGS: 9779 13:50:08 -465.116957 0.0000 BFGS: 9780 13:50:08 -465.116957 0.0000 BFGS: 9781 13:50:08 -465.116957 0.0000 BFGS: 9782 13:50:08 -465.116957 0.0000 BFGS: 9783 13:50:08 -465.116974 0.0000 BFGS: 9784 13:50:08 -465.116958 0.0000 BFGS: 9785 13:50:08 -465.116951 0.0001 BFGS: 9786 13:50:08 -465.116956 0.0000 BFGS: 9787 13:50:08 -465.116957 0.0000 BFGS: 9788 13:50:08 -465.116956 0.0000 BFGS: 9789 13:50:08 -465.116973 0.0000 BFGS: 9790 13:50:08 -465.116959 0.0000 BFGS: 9791 13:50:08 -465.116956 0.0000 BFGS: 9792 13:50:08 -465.116957 0.0000 BFGS: 9793 13:50:08 -465.116957 0.0000 BFGS: 9794 13:50:08 -465.116957 0.0000 BFGS: 9795 13:50:08 -465.116957 0.0000 BFGS: 9796 13:50:08 -465.116957 0.0000 BFGS: 9797 13:50:08 -465.116957 0.0000 BFGS: 9798 13:50:08 -465.116957 0.0000 BFGS: 9799 13:50:08 -465.116957 0.0000 BFGS: 9800 13:50:08 -465.116957 0.0000 BFGS: 9801 13:50:08 -465.116957 0.0000 BFGS: 9802 13:50:08 -465.116974 0.0000 BFGS: 9803 13:50:08 -465.116975 0.0000 BFGS: 9804 13:50:08 -465.116957 0.0000 BFGS: 9805 13:50:08 -465.116956 0.0000 BFGS: 9806 13:50:08 -465.116957 0.0000 BFGS: 9807 13:50:08 -465.116973 0.0000 BFGS: 9808 13:50:08 -465.116957 0.0000 BFGS: 9809 13:50:08 -465.116956 0.0000 BFGS: 9810 13:50:08 -465.116956 0.0000 BFGS: 9811 13:50:08 -465.116956 0.0000 BFGS: 9812 13:50:08 -465.116956 0.0000 BFGS: 9813 13:50:08 -465.116956 0.0000 BFGS: 9814 13:50:08 -465.116956 0.0000 BFGS: 9815 13:50:08 -465.116973 0.0000 BFGS: 9816 13:50:08 -465.116956 0.0000 BFGS: 9817 13:50:08 -465.116956 0.0000 BFGS: 9818 13:50:08 -465.116956 0.0000 BFGS: 9819 13:50:08 -465.116956 0.0000 BFGS: 9820 13:50:08 -465.116951 0.0001 BFGS: 9821 13:50:08 -465.116956 0.0000 BFGS: 9822 13:50:08 -465.116957 0.0000 BFGS: 9823 13:50:08 -465.116957 0.0000 BFGS: 9824 13:50:08 -465.116974 0.0000 BFGS: 9825 13:50:08 -465.116957 0.0000 BFGS: 9826 13:50:08 -465.116957 0.0000 BFGS: 9827 13:50:08 -465.116958 0.0000 BFGS: 9828 13:50:08 -465.116957 0.0000 BFGS: 9829 13:50:08 -465.116957 0.0000 BFGS: 9830 13:50:08 -465.116957 0.0000 BFGS: 9831 13:50:08 -465.116957 0.0000 BFGS: 9832 13:50:08 -465.116957 0.0000 BFGS: 9833 13:50:08 -465.116957 0.0000 BFGS: 9834 13:50:08 -465.116974 0.0000 BFGS: 9835 13:50:08 -465.116975 0.0000 BFGS: 9836 13:50:08 -465.116956 0.0000 BFGS: 9837 13:50:08 -465.116974 0.0000 BFGS: 9838 13:50:08 -465.116956 0.0000 BFGS: 9839 13:50:08 -465.116973 0.0000 BFGS: 9840 13:50:08 -465.116957 0.0000 BFGS: 9841 13:50:08 -465.116973 0.0000 BFGS: 9842 13:50:08 -465.116950 0.0001 BFGS: 9843 13:50:08 -465.116956 0.0000 BFGS: 9844 13:50:08 -465.116973 0.0000 BFGS: 9845 13:50:08 -465.116958 0.0000 BFGS: 9846 13:50:08 -465.116956 0.0000 BFGS: 9847 13:50:08 -465.116956 0.0000 BFGS: 9848 13:50:08 -465.116956 0.0000 BFGS: 9849 13:50:08 -465.116957 0.0000 BFGS: 9850 13:50:08 -465.116957 0.0000 BFGS: 9851 13:50:08 -465.116957 0.0000 BFGS: 9852 13:50:08 -465.116957 0.0000 BFGS: 9853 13:50:08 -465.116957 0.0000 BFGS: 9854 13:50:08 -465.116957 0.0000 BFGS: 9855 13:50:08 -465.116957 0.0000 BFGS: 9856 13:50:08 -465.116957 0.0000 BFGS: 9857 13:50:08 -465.116957 0.0000 BFGS: 9858 13:50:08 -465.116957 0.0000 BFGS: 9859 13:50:08 -465.116957 0.0000 BFGS: 9860 13:50:08 -465.116957 0.0000 BFGS: 9861 13:50:08 -465.116957 0.0000 BFGS: 9862 13:50:08 -465.116956 0.0000 BFGS: 9863 13:50:08 -465.116957 0.0000 BFGS: 9864 13:50:08 -465.116957 0.0000 BFGS: 9865 13:50:08 -465.116957 0.0000 BFGS: 9866 13:50:08 -465.116952 0.0001 BFGS: 9867 13:50:08 -465.116956 0.0000 BFGS: 9868 13:50:09 -465.116957 0.0000 BFGS: 9869 13:50:09 -465.116956 0.0000 BFGS: 9870 13:50:09 -465.116956 0.0000 BFGS: 9871 13:50:09 -465.116956 0.0000 BFGS: 9872 13:50:09 -465.116974 0.0000 BFGS: 9873 13:50:09 -465.116975 0.0000 BFGS: 9874 13:50:09 -465.116958 0.0000 BFGS: 9875 13:50:09 -465.116956 0.0000 BFGS: 9876 13:50:09 -465.116956 0.0000 BFGS: 9877 13:50:09 -465.116956 0.0000 BFGS: 9878 13:50:09 -465.116974 0.0000 BFGS: 9879 13:50:09 -465.116958 0.0000 BFGS: 9880 13:50:09 -465.116956 0.0000 BFGS: 9881 13:50:09 -465.116956 0.0000 BFGS: 9882 13:50:09 -465.116957 0.0000 BFGS: 9883 13:50:09 -465.116956 0.0000 BFGS: 9884 13:50:09 -465.116957 0.0000 BFGS: 9885 13:50:09 -465.116957 0.0000 BFGS: 9886 13:50:09 -465.116957 0.0000 BFGS: 9887 13:50:09 -465.116957 0.0000 BFGS: 9888 13:50:09 -465.116957 0.0000 BFGS: 9889 13:50:09 -465.116957 0.0000 BFGS: 9890 13:50:09 -465.116952 0.0001 BFGS: 9891 13:50:09 -465.116956 0.0000 BFGS: 9892 13:50:09 -465.116957 0.0000 BFGS: 9893 13:50:09 -465.116956 0.0000 BFGS: 9894 13:50:09 -465.116956 0.0000 BFGS: 9895 13:50:09 -465.116956 0.0000 BFGS: 9896 13:50:09 -465.116957 0.0000 BFGS: 9897 13:50:09 -465.116958 0.0000 BFGS: 9898 13:50:09 -465.116957 0.0000 BFGS: 9899 13:50:09 -465.116957 0.0000 BFGS: 9900 13:50:09 -465.116957 0.0000 BFGS: 9901 13:50:09 -465.116957 0.0000 BFGS: 9902 13:50:09 -465.116957 0.0000 BFGS: 9903 13:50:09 -465.116957 0.0000 BFGS: 9904 13:50:09 -465.116957 0.0000 BFGS: 9905 13:50:09 -465.116958 0.0000 BFGS: 9906 13:50:09 -465.116957 0.0000 BFGS: 9907 13:50:09 -465.116952 0.0001 BFGS: 9908 13:50:09 -465.116957 0.0000 BFGS: 9909 13:50:09 -465.116957 0.0000 BFGS: 9910 13:50:09 -465.116956 0.0000 BFGS: 9911 13:50:09 -465.116957 0.0000 BFGS: 9912 13:50:09 -465.116956 0.0000 BFGS: 9913 13:50:09 -465.116973 0.0000 BFGS: 9914 13:50:09 -465.116958 0.0000 BFGS: 9915 13:50:09 -465.116957 0.0000 BFGS: 9916 13:50:09 -465.116957 0.0000 BFGS: 9917 13:50:09 -465.116958 0.0000 BFGS: 9918 13:50:09 -465.116957 0.0000 BFGS: 9919 13:50:09 -465.116957 0.0000 BFGS: 9920 13:50:09 -465.116957 0.0000 BFGS: 9921 13:50:09 -465.116974 0.0000 BFGS: 9922 13:50:09 -465.116958 0.0000 BFGS: 9923 13:50:09 -465.116956 0.0000 BFGS: 9924 13:50:09 -465.116957 0.0000 BFGS: 9925 13:50:09 -465.116957 0.0000 BFGS: 9926 13:50:09 -465.116957 0.0000 BFGS: 9927 13:50:09 -465.116957 0.0000 BFGS: 9928 13:50:09 -465.116957 0.0000 BFGS: 9929 13:50:09 -465.116957 0.0000 BFGS: 9930 13:50:09 -465.116974 0.0000 BFGS: 9931 13:50:09 -465.116952 0.0001 BFGS: 9932 13:50:09 -465.116956 0.0000 BFGS: 9933 13:50:09 -465.116957 0.0000 BFGS: 9934 13:50:09 -465.116956 0.0000 BFGS: 9935 13:50:09 -465.116957 0.0000 BFGS: 9936 13:50:09 -465.116956 0.0000 BFGS: 9937 13:50:09 -465.116957 0.0000 BFGS: 9938 13:50:09 -465.116974 0.0000 BFGS: 9939 13:50:09 -465.116958 0.0000 BFGS: 9940 13:50:09 -465.116956 0.0000 BFGS: 9941 13:50:09 -465.116957 0.0000 BFGS: 9942 13:50:09 -465.116957 0.0000 BFGS: 9943 13:50:09 -465.116958 0.0000 BFGS: 9944 13:50:09 -465.116956 0.0000 BFGS: 9945 13:50:09 -465.116957 0.0000 BFGS: 9946 13:50:09 -465.116957 0.0000 BFGS: 9947 13:50:09 -465.116957 0.0000 BFGS: 9948 13:50:09 -465.116957 0.0000 BFGS: 9949 13:50:09 -465.116957 0.0000 BFGS: 9950 13:50:09 -465.116957 0.0000 BFGS: 9951 13:50:09 -465.116957 0.0000 BFGS: 9952 13:50:09 -465.116957 0.0000 BFGS: 9953 13:50:09 -465.116957 0.0000 BFGS: 9954 13:50:09 -465.116957 0.0000 BFGS: 9955 13:50:09 -465.116974 0.0000 BFGS: 9956 13:50:09 -465.116975 0.0000 BFGS: 9957 13:50:09 -465.116956 0.0000 BFGS: 9958 13:50:09 -465.116958 0.0000 BFGS: 9959 13:50:09 -465.116964 0.0001 BFGS: 9960 13:50:09 -465.116957 0.0000 BFGS: 9961 13:50:09 -465.116956 0.0000 BFGS: 9962 13:50:09 -465.116957 0.0000 BFGS: 9963 13:50:09 -465.116956 0.0000 BFGS: 9964 13:50:09 -465.116974 0.0000 BFGS: 9965 13:50:09 -465.116958 0.0000 BFGS: 9966 13:50:09 -465.116956 0.0000 BFGS: 9967 13:50:09 -465.116956 0.0000 BFGS: 9968 13:50:09 -465.116974 0.0000 BFGS: 9969 13:50:09 -465.116958 0.0000 BFGS: 9970 13:50:09 -465.116951 0.0001 BFGS: 9971 13:50:09 -465.116957 0.0000 BFGS: 9972 13:50:09 -465.116957 0.0000 BFGS: 9973 13:50:09 -465.116956 0.0000 BFGS: 9974 13:50:09 -465.116957 0.0000 BFGS: 9975 13:50:09 -465.116973 0.0000 BFGS: 9976 13:50:09 -465.116973 0.0000 BFGS: 9977 13:50:09 -465.116976 0.0000 BFGS: 9978 13:50:09 -465.116956 0.0000 BFGS: 9979 13:50:09 -465.116952 0.0001 BFGS: 9980 13:50:09 -465.116957 0.0000 BFGS: 9981 13:50:09 -465.116957 0.0000 BFGS: 9982 13:50:09 -465.116957 0.0000 BFGS: 9983 13:50:09 -465.116956 0.0000 BFGS: 9984 13:50:09 -465.116952 0.0001 BFGS: 9985 13:50:09 -465.116957 0.0000 BFGS: 9986 13:50:09 -465.116957 0.0000 BFGS: 9987 13:50:09 -465.116974 0.0000 BFGS: 9988 13:50:09 -465.116957 0.0000 BFGS: 9989 13:50:09 -465.116957 0.0000 BFGS: 9990 13:50:10 -465.116957 0.0000 BFGS: 9991 13:50:10 -465.116957 0.0000 BFGS: 9992 13:50:10 -465.116956 0.0000 BFGS: 9993 13:50:10 -465.116957 0.0000 BFGS: 9994 13:50:10 -465.116956 0.0000 BFGS: 9995 13:50:10 -465.116957 0.0000 BFGS: 9996 13:50:10 -465.116973 0.0000 BFGS: 9997 13:50:10 -465.116957 0.0000 BFGS: 9998 13:50:10 -465.116973 0.0000 BFGS: 9999 13:50:10 -465.116958 0.0000 BFGS: 10000 13:50:10 -465.116973 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.613420640977914e-05 eV/Angstrom Maximum stress component: 8.825946149131287e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.83665167e-01 1.97917485e-35 0.00000000e+00] [3.16334833e-01 0.00000000e+00 5.00000000e-01] [1.83665167e-01 5.00000000e-01 0.00000000e+00] [8.16334833e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.58361648e-01 2.50000000e-01] [1.07101661e-35 3.41638352e-01 7.50000000e-01] [5.00000000e-01 1.58361648e-01 2.50000000e-01] [5.00000000e-01 8.41638352e-01 7.50000000e-01] [6.23535429e-01 2.33548494e-01 5.48286800e-01] [3.76464571e-01 7.66451506e-01 4.82868004e-02] [3.76464571e-01 2.33548494e-01 9.51713200e-01] [6.23535429e-01 7.66451506e-01 4.51713200e-01] [1.23535429e-01 7.33548494e-01 5.48286800e-01] [8.76464571e-01 2.66451506e-01 4.82868004e-02] [8.76464571e-01 7.33548494e-01 9.51713200e-01] [1.23535429e-01 2.66451506e-01 4.51713200e-01] [3.85770260e-01 1.63822725e-01 4.36486469e-01] [6.14229740e-01 8.36177275e-01 9.36486469e-01] [6.14229740e-01 1.63822725e-01 6.35135313e-02] [3.85770260e-01 8.36177275e-01 5.63513531e-01] [8.85770260e-01 6.63822725e-01 4.36486469e-01] [1.14229740e-01 3.36177275e-01 9.36486469e-01] [1.14229740e-01 6.63822725e-01 6.35135313e-02] [8.85770260e-01 3.36177275e-01 5.63513531e-01]] cellpar = Cell([4.947595502090332, 9.023031030268262, 8.031589647448657]) forces = [[ 1.61342064e-05 0.00000000e+00 0.00000000e+00] [-1.61342064e-05 0.00000000e+00 1.58395177e-30] [ 1.61342064e-05 0.00000000e+00 0.00000000e+00] [-1.61342064e-05 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.02487530e-06 0.00000000e+00] [ 0.00000000e+00 -1.02487530e-06 0.00000000e+00] [ 0.00000000e+00 1.02487530e-06 0.00000000e+00] [ 0.00000000e+00 -1.02487530e-06 0.00000000e+00] [-3.84539348e-06 1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 -1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 1.13679028e-06 -3.51747270e-06] [-3.84539348e-06 -1.13679028e-06 -3.51747270e-06] [-3.84539348e-06 1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 -1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 1.13679028e-06 -3.51747270e-06] [-3.84539348e-06 -1.13679028e-06 -3.51747270e-06] [ 1.98451257e-06 1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 -1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 1.38029939e-06 4.11681760e-06] [ 1.98451257e-06 -1.38029939e-06 4.11681760e-06] [ 1.98451257e-06 1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 -1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 1.38029939e-06 4.11681760e-06] [ 1.98451257e-06 -1.38029939e-06 4.11681760e-06]] stress = [7.13984284e-07 8.82594615e-07 9.77056097e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.37987387450597 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1