element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 01:39:04 -49.474959 9.432460 BFGS: 1 01:39:04 -51.028148 9.046608 BFGS: 2 01:39:04 -52.437638 8.726328 BFGS: 3 01:39:04 -53.791515 8.430329 BFGS: 4 01:39:04 -55.102356 8.155746 BFGS: 5 01:39:04 -56.382708 7.892037 BFGS: 6 01:39:04 -57.631157 7.628194 BFGS: 7 01:39:04 -58.833967 7.347344 BFGS: 8 01:39:04 -60.006208 7.108189 BFGS: 9 01:39:04 -61.148645 6.874717 BFGS: 10 01:39:04 -62.264419 6.648645 BFGS: 11 01:39:04 -63.358919 6.435732 BFGS: 12 01:39:04 -64.440727 6.246208 BFGS: 13 01:39:04 -65.527438 6.116272 BFGS: 14 01:39:04 -66.599278 6.051069 BFGS: 15 01:39:04 -67.674521 6.111204 BFGS: 16 01:39:04 -68.795160 6.580970 BFGS: 17 01:39:04 -70.081203 8.000315 BFGS: 18 01:39:04 -71.555933 9.505820 BFGS: 19 01:39:04 -72.431548 3.454049 BFGS: 20 01:39:05 -72.635329 1.519195 BFGS: 21 01:39:05 -72.868570 1.524247 BFGS: 22 01:39:05 -73.235377 1.453686 BFGS: 23 01:39:05 -73.528097 1.941990 BFGS: 24 01:39:05 -73.719977 2.070626 BFGS: 25 01:39:05 -73.818283 0.727457 BFGS: 26 01:39:05 -73.855334 1.007626 BFGS: 27 01:39:05 -73.908281 1.648045 BFGS: 28 01:39:05 -73.952365 1.263067 BFGS: 29 01:39:05 -74.038756 1.227933 BFGS: 30 01:39:05 -74.075400 1.359923 BFGS: 31 01:39:05 -74.096594 1.294598 BFGS: 32 01:39:05 -74.137001 1.401294 BFGS: 33 01:39:05 -74.177098 1.424686 BFGS: 34 01:39:05 -74.220085 1.463917 BFGS: 35 01:39:05 -74.264623 1.476288 BFGS: 36 01:39:05 -74.309213 1.512468 BFGS: 37 01:39:05 -74.353407 1.537313 BFGS: 38 01:39:05 -74.396864 1.543963 BFGS: 39 01:39:05 -74.439554 1.532613 BFGS: 40 01:39:05 -74.485073 1.542996 BFGS: 41 01:39:05 -74.529138 1.505116 BFGS: 42 01:39:05 -74.570199 1.461187 BFGS: 43 01:39:05 -74.609188 1.399365 BFGS: 44 01:39:05 -74.645243 1.363076 BFGS: 45 01:39:05 -74.678599 1.307932 BFGS: 46 01:39:05 -74.708041 1.249001 BFGS: 47 01:39:05 -74.734056 1.155796 BFGS: 48 01:39:06 -74.749522 1.081057 BFGS: 49 01:39:06 -74.764990 0.784927 BFGS: 50 01:39:06 -74.765471 0.673642 BFGS: 51 01:39:06 -74.768359 1.029269 BFGS: 52 01:39:06 -74.771384 0.748878 BFGS: 53 01:39:06 -74.773961 0.833350 BFGS: 54 01:39:06 -74.778394 0.719491 BFGS: 55 01:39:06 -74.781609 0.773817 BFGS: 56 01:39:06 -74.790017 1.064610 BFGS: 57 01:39:06 -74.792355 1.350354 BFGS: 58 01:39:06 -74.804960 0.721900 BFGS: 59 01:39:06 -74.811038 0.429147 BFGS: 60 01:39:06 -74.812953 0.487220 BFGS: 61 01:39:06 -74.812568 0.423683 BFGS: 62 01:39:06 -74.815218 0.468239 BFGS: 63 01:39:07 -74.815964 0.431346 BFGS: 64 01:39:07 -74.816813 0.506104 BFGS: 65 01:39:07 -74.817091 0.459065 BFGS: 66 01:39:07 -74.817304 0.463122 BFGS: 67 01:39:07 -74.817411 0.452883 BFGS: 68 01:39:07 -74.817461 0.451303 BFGS: 69 01:39:07 -74.817480 0.445804 BFGS: 70 01:39:07 -74.817484 0.440992 BFGS: 71 01:39:07 -74.817485 0.437196 BFGS: 72 01:39:07 -74.817483 0.432822 BFGS: 73 01:39:07 -74.817483 0.432023 BFGS: 74 01:39:07 -74.817484 0.427479 BFGS: 75 01:39:07 -74.817486 0.423943 BFGS: 76 01:39:08 -74.817495 0.415583 BFGS: 77 01:39:08 -74.817519 0.403541 BFGS: 78 01:39:08 -74.817589 0.383130 BFGS: 79 01:39:08 -74.817776 0.395753 BFGS: 80 01:39:08 -74.818447 0.463856 BFGS: 81 01:39:08 -74.819992 0.821478 BFGS: 82 01:39:08 -74.822020 0.691542 BFGS: 83 01:39:08 -74.831980 0.352665 BFGS: 84 01:39:08 -74.841834 0.511813 BFGS: 85 01:39:08 -74.851359 0.684031 BFGS: 86 01:39:08 -74.864197 0.788783 BFGS: 87 01:39:08 -74.879863 0.394252 BFGS: 88 01:39:08 -74.893045 0.177495 BFGS: 89 01:39:09 -74.900467 0.272441 BFGS: 90 01:39:09 -74.905392 0.385956 BFGS: 91 01:39:09 -74.908289 0.407983 BFGS: 92 01:39:09 -74.909992 0.323555 BFGS: 93 01:39:09 -74.911238 0.228983 BFGS: 94 01:39:09 -74.911866 0.165205 BFGS: 95 01:39:09 -74.912436 0.148406 BFGS: 96 01:39:09 -74.912664 0.111823 BFGS: 97 01:39:09 -74.913475 0.165151 BFGS: 98 01:39:09 -74.914801 0.170063 BFGS: 99 01:39:09 -74.916264 0.134134 BFGS: 100 01:39:09 -74.917679 0.053055 BFGS: 101 01:39:09 -74.923080 0.031512 BFGS: 102 01:39:09 -74.916896 0.126214 BFGS: 103 01:39:09 -74.918287 0.010682 BFGS: 104 01:39:10 -74.918306 0.006960 BFGS: 105 01:39:10 -74.923273 0.020137 BFGS: 106 01:39:10 -74.918332 0.005010 BFGS: 107 01:39:10 -74.918342 0.004260 BFGS: 108 01:39:10 -74.923264 0.023694 BFGS: 109 01:39:10 -74.923368 0.020370 BFGS: 110 01:39:10 -74.917478 0.027926 BFGS: 111 01:39:10 -74.918086 0.014237 BFGS: 112 01:39:10 -74.923139 0.027020 BFGS: 113 01:39:10 -74.918260 0.008309 BFGS: 114 01:39:10 -74.918317 0.005732 BFGS: 115 01:39:10 -74.923192 0.024084 BFGS: 116 01:39:10 -74.918336 0.004602 BFGS: 117 01:39:10 -74.918348 0.003830 BFGS: 118 01:39:10 -74.923192 0.023478 BFGS: 119 01:39:10 -74.923360 0.020579 BFGS: 120 01:39:10 -74.917440 0.023286 BFGS: 121 01:39:10 -74.918079 0.013542 BFGS: 122 01:39:10 -74.923059 0.025728 BFGS: 123 01:39:10 -74.918258 0.008354 BFGS: 124 01:39:10 -74.918316 0.005790 BFGS: 125 01:39:11 -74.923184 0.023687 BFGS: 126 01:39:11 -74.918336 0.004621 BFGS: 127 01:39:11 -74.918348 0.003836 BFGS: 128 01:39:11 -74.923193 0.023528 BFGS: 129 01:39:11 -74.923357 0.020593 BFGS: 130 01:39:11 -74.917435 0.023540 BFGS: 131 01:39:11 -74.918078 0.013608 BFGS: 132 01:39:11 -74.923061 0.025846 BFGS: 133 01:39:11 -74.918259 0.008353 BFGS: 134 01:39:11 -74.918316 0.005774 BFGS: 135 01:39:11 -74.923184 0.023712 BFGS: 136 01:39:11 -74.918336 0.004611 BFGS: 137 01:39:11 -74.918348 0.003829 BFGS: 138 01:39:11 -74.923193 0.023526 BFGS: 139 01:39:11 -74.923357 0.020597 BFGS: 140 01:39:11 -74.917436 0.023527 BFGS: 141 01:39:11 -74.918078 0.013603 BFGS: 142 01:39:11 -74.923061 0.025840 BFGS: 143 01:39:11 -74.918259 0.008353 BFGS: 144 01:39:12 -74.918316 0.005775 BFGS: 145 01:39:12 -74.923184 0.023711 BFGS: 146 01:39:12 -74.918336 0.004611 BFGS: 147 01:39:12 -74.918348 0.003829 BFGS: 148 01:39:12 -74.923193 0.023526 BFGS: 149 01:39:12 -74.923357 0.020597 BFGS: 150 01:39:12 -74.917436 0.023528 BFGS: 151 01:39:12 -74.918078 0.013603 BFGS: 152 01:39:12 -74.923061 0.025839 BFGS: 153 01:39:12 -74.918259 0.008353 BFGS: 154 01:39:12 -74.918316 0.005774 BFGS: 155 01:39:12 -74.923184 0.023711 BFGS: 156 01:39:12 -74.918336 0.004611 BFGS: 157 01:39:12 -74.918348 0.003829 BFGS: 158 01:39:12 -74.923193 0.023526 BFGS: 159 01:39:12 -74.923357 0.020597 BFGS: 160 01:39:12 -74.917436 0.023528 BFGS: 161 01:39:12 -74.918078 0.013603 BFGS: 162 01:39:12 -74.923061 0.025839 BFGS: 163 01:39:12 -74.918259 0.008353 BFGS: 164 01:39:12 -74.918316 0.005774 BFGS: 165 01:39:12 -74.923184 0.023711 BFGS: 166 01:39:12 -74.918336 0.004611 BFGS: 167 01:39:13 -74.918348 0.003829 BFGS: 168 01:39:13 -74.923193 0.023526 BFGS: 169 01:39:13 -74.923357 0.020597 BFGS: 170 01:39:13 -74.917436 0.023528 BFGS: 171 01:39:13 -74.918078 0.013603 BFGS: 172 01:39:13 -74.923061 0.025838 BFGS: 173 01:39:13 -74.918259 0.008353 BFGS: 174 01:39:13 -74.918316 0.005774 BFGS: 175 01:39:13 -74.923184 0.023711 BFGS: 176 01:39:13 -74.918336 0.004611 BFGS: 177 01:39:13 -74.918348 0.003829 BFGS: 178 01:39:13 -74.923193 0.023526 BFGS: 179 01:39:13 -74.923357 0.020597 BFGS: 180 01:39:13 -74.917436 0.023528 BFGS: 181 01:39:13 -74.918078 0.013603 BFGS: 182 01:39:13 -74.923061 0.025837 BFGS: 183 01:39:13 -74.918259 0.008353 BFGS: 184 01:39:13 -74.918316 0.005774 BFGS: 185 01:39:13 -74.923184 0.023711 BFGS: 186 01:39:13 -74.918336 0.004611 BFGS: 187 01:39:13 -74.918348 0.003829 BFGS: 188 01:39:13 -74.923193 0.023526 BFGS: 189 01:39:13 -74.923357 0.020597 BFGS: 190 01:39:14 -74.917436 0.023528 BFGS: 191 01:39:14 -74.918078 0.013603 BFGS: 192 01:39:14 -74.923061 0.025837 BFGS: 193 01:39:14 -74.918259 0.008353 BFGS: 194 01:39:14 -74.918316 0.005775 BFGS: 195 01:39:14 -74.923184 0.023711 BFGS: 196 01:39:14 -74.918336 0.004611 BFGS: 197 01:39:14 -74.918348 0.003829 BFGS: 198 01:39:14 -74.923193 0.023526 BFGS: 199 01:39:14 -74.923357 0.020597 BFGS: 200 01:39:14 -74.917436 0.023528 BFGS: 201 01:39:14 -74.918078 0.013603 BFGS: 202 01:39:14 -74.923061 0.025836 BFGS: 203 01:39:14 -74.918259 0.008353 BFGS: 204 01:39:14 -74.918316 0.005775 BFGS: 205 01:39:14 -74.923184 0.023711 BFGS: 206 01:39:14 -74.918336 0.004611 BFGS: 207 01:39:14 -74.918348 0.003829 BFGS: 208 01:39:14 -74.923193 0.023526 BFGS: 209 01:39:14 -74.923357 0.020597 BFGS: 210 01:39:14 -74.917436 0.023528 BFGS: 211 01:39:14 -74.918078 0.013602 BFGS: 212 01:39:14 -74.923061 0.025835 BFGS: 213 01:39:14 -74.918259 0.008353 BFGS: 214 01:39:14 -74.918316 0.005775 BFGS: 215 01:39:14 -74.923184 0.023711 BFGS: 216 01:39:14 -74.918336 0.004611 BFGS: 217 01:39:15 -74.918348 0.003829 BFGS: 218 01:39:15 -74.923193 0.023526 BFGS: 219 01:39:15 -74.923357 0.020597 BFGS: 220 01:39:15 -74.917436 0.023528 BFGS: 221 01:39:15 -74.918078 0.013602 BFGS: 222 01:39:15 -74.923061 0.025835 BFGS: 223 01:39:15 -74.918259 0.008353 BFGS: 224 01:39:15 -74.918316 0.005775 BFGS: 225 01:39:15 -74.923184 0.023711 BFGS: 226 01:39:15 -74.918336 0.004611 BFGS: 227 01:39:15 -74.918348 0.003829 BFGS: 228 01:39:15 -74.923193 0.023526 BFGS: 229 01:39:15 -74.923357 0.020597 BFGS: 230 01:39:15 -74.917436 0.023528 BFGS: 231 01:39:15 -74.918078 0.013602 BFGS: 232 01:39:15 -74.923061 0.025834 BFGS: 233 01:39:15 -74.918259 0.008353 BFGS: 234 01:39:15 -74.918316 0.005775 BFGS: 235 01:39:15 -74.923184 0.023711 BFGS: 236 01:39:15 -74.918336 0.004611 BFGS: 237 01:39:15 -74.918348 0.003829 BFGS: 238 01:39:15 -74.923193 0.023526 BFGS: 239 01:39:15 -74.923357 0.020597 BFGS: 240 01:39:15 -74.917436 0.023529 BFGS: 241 01:39:15 -74.918078 0.013602 BFGS: 242 01:39:16 -74.923061 0.025834 BFGS: 243 01:39:16 -74.918259 0.008353 BFGS: 244 01:39:16 -74.918316 0.005775 BFGS: 245 01:39:16 -74.923184 0.023711 BFGS: 246 01:39:16 -74.918336 0.004611 BFGS: 247 01:39:16 -74.918348 0.003829 BFGS: 248 01:39:16 -74.923193 0.023526 BFGS: 249 01:39:16 -74.923357 0.020597 BFGS: 250 01:39:16 -74.917436 0.023529 BFGS: 251 01:39:16 -74.918078 0.013602 BFGS: 252 01:39:16 -74.923061 0.025833 BFGS: 253 01:39:16 -74.918259 0.008353 BFGS: 254 01:39:16 -74.918316 0.005775 BFGS: 255 01:39:16 -74.923184 0.023711 BFGS: 256 01:39:16 -74.918336 0.004611 BFGS: 257 01:39:16 -74.918348 0.003829 BFGS: 258 01:39:16 -74.923193 0.023526 BFGS: 259 01:39:16 -74.923357 0.020597 BFGS: 260 01:39:16 -74.917436 0.023529 BFGS: 261 01:39:16 -74.918078 0.013602 BFGS: 262 01:39:16 -74.923061 0.025832 BFGS: 263 01:39:16 -74.918259 0.008353 BFGS: 264 01:39:16 -74.918316 0.005775 BFGS: 265 01:39:16 -74.923184 0.023711 BFGS: 266 01:39:16 -74.918336 0.004611 BFGS: 267 01:39:16 -74.918348 0.003829 BFGS: 268 01:39:16 -74.923193 0.023526 BFGS: 269 01:39:17 -74.923357 0.020597 BFGS: 270 01:39:17 -74.917436 0.023529 BFGS: 271 01:39:17 -74.918078 0.013602 BFGS: 272 01:39:17 -74.923061 0.025832 BFGS: 273 01:39:17 -74.918259 0.008353 BFGS: 274 01:39:17 -74.918316 0.005775 BFGS: 275 01:39:17 -74.923184 0.023711 BFGS: 276 01:39:17 -74.918336 0.004611 BFGS: 277 01:39:17 -74.918348 0.003829 BFGS: 278 01:39:17 -74.923193 0.023526 BFGS: 279 01:39:17 -74.923357 0.020597 BFGS: 280 01:39:17 -74.917436 0.023529 BFGS: 281 01:39:17 -74.918078 0.013601 BFGS: 282 01:39:17 -74.923061 0.025831 BFGS: 283 01:39:17 -74.918259 0.008352 BFGS: 284 01:39:17 -74.918316 0.005775 BFGS: 285 01:39:17 -74.923184 0.023711 BFGS: 286 01:39:17 -74.918336 0.004611 BFGS: 287 01:39:17 -74.918348 0.003829 BFGS: 288 01:39:17 -74.923193 0.023526 BFGS: 289 01:39:17 -74.923357 0.020597 BFGS: 290 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02:24:36 -74.923357 0.020597 BFGS: 9780 02:24:37 -74.917435 0.023589 BFGS: 9781 02:24:37 -74.918079 0.013570 BFGS: 9782 02:24:37 -74.923060 0.025740 BFGS: 9783 02:24:38 -74.918259 0.008343 BFGS: 9784 02:24:38 -74.918316 0.005778 BFGS: 9785 02:24:38 -74.923184 0.023705 BFGS: 9786 02:24:38 -74.918336 0.004615 BFGS: 9787 02:24:39 -74.918348 0.003830 BFGS: 9788 02:24:39 -74.923193 0.023537 BFGS: 9789 02:24:40 -74.923357 0.020597 BFGS: 9790 02:24:40 -74.917435 0.023589 BFGS: 9791 02:24:40 -74.918079 0.013570 BFGS: 9792 02:24:40 -74.923060 0.025740 BFGS: 9793 02:24:40 -74.918259 0.008343 BFGS: 9794 02:24:40 -74.918316 0.005778 BFGS: 9795 02:24:41 -74.923184 0.023705 BFGS: 9796 02:24:41 -74.918336 0.004615 BFGS: 9797 02:24:41 -74.918348 0.003830 BFGS: 9798 02:24:41 -74.923193 0.023537 BFGS: 9799 02:24:42 -74.923357 0.020597 BFGS: 9800 02:24:42 -74.917435 0.023589 BFGS: 9801 02:24:42 -74.918079 0.013570 BFGS: 9802 02:24:42 -74.923060 0.025740 BFGS: 9803 02:24:43 -74.918259 0.008343 BFGS: 9804 02:24:43 -74.918316 0.005778 BFGS: 9805 02:24:43 -74.923184 0.023705 BFGS: 9806 02:24:43 -74.918336 0.004615 BFGS: 9807 02:24:43 -74.918348 0.003830 BFGS: 9808 02:24:44 -74.923193 0.023537 BFGS: 9809 02:24:44 -74.923357 0.020597 BFGS: 9810 02:24:44 -74.917435 0.023589 BFGS: 9811 02:24:45 -74.918079 0.013570 BFGS: 9812 02:24:45 -74.923060 0.025740 BFGS: 9813 02:24:45 -74.918259 0.008343 BFGS: 9814 02:24:46 -74.918316 0.005778 BFGS: 9815 02:24:46 -74.923184 0.023705 BFGS: 9816 02:24:47 -74.918336 0.004615 BFGS: 9817 02:24:47 -74.918348 0.003830 BFGS: 9818 02:24:47 -74.923193 0.023537 BFGS: 9819 02:24:48 -74.923357 0.020597 BFGS: 9820 02:24:48 -74.917435 0.023589 BFGS: 9821 02:24:48 -74.918079 0.013570 BFGS: 9822 02:24:48 -74.923060 0.025740 BFGS: 9823 02:24:49 -74.918259 0.008343 BFGS: 9824 02:24:49 -74.918316 0.005778 BFGS: 9825 02:24:49 -74.923184 0.023705 BFGS: 9826 02:24:50 -74.918336 0.004615 BFGS: 9827 02:24:50 -74.918348 0.003830 BFGS: 9828 02:24:50 -74.923193 0.023537 BFGS: 9829 02:24:51 -74.923357 0.020597 BFGS: 9830 02:24:51 -74.917435 0.023589 BFGS: 9831 02:24:51 -74.918079 0.013570 BFGS: 9832 02:24:51 -74.923060 0.025740 BFGS: 9833 02:24:52 -74.918259 0.008343 BFGS: 9834 02:24:52 -74.918316 0.005778 BFGS: 9835 02:24:52 -74.923184 0.023705 BFGS: 9836 02:24:53 -74.918336 0.004615 BFGS: 9837 02:24:53 -74.918348 0.003830 BFGS: 9838 02:24:53 -74.923193 0.023537 BFGS: 9839 02:24:54 -74.923357 0.020597 BFGS: 9840 02:24:54 -74.917435 0.023589 BFGS: 9841 02:24:54 -74.918079 0.013570 BFGS: 9842 02:24:54 -74.923060 0.025740 BFGS: 9843 02:24:54 -74.918259 0.008343 BFGS: 9844 02:24:54 -74.918316 0.005778 BFGS: 9845 02:24:54 -74.923184 0.023705 BFGS: 9846 02:24:54 -74.918336 0.004615 BFGS: 9847 02:24:54 -74.918348 0.003830 BFGS: 9848 02:24:55 -74.923193 0.023537 BFGS: 9849 02:24:55 -74.923357 0.020597 BFGS: 9850 02:24:55 -74.917435 0.023589 BFGS: 9851 02:24:55 -74.918079 0.013570 BFGS: 9852 02:24:55 -74.923060 0.025740 BFGS: 9853 02:24:56 -74.918259 0.008343 BFGS: 9854 02:24:56 -74.918316 0.005778 BFGS: 9855 02:24:56 -74.923184 0.023705 BFGS: 9856 02:24:56 -74.918336 0.004615 BFGS: 9857 02:24:57 -74.918348 0.003830 BFGS: 9858 02:24:58 -74.923193 0.023537 BFGS: 9859 02:24:58 -74.923357 0.020597 BFGS: 9860 02:24:58 -74.917435 0.023589 BFGS: 9861 02:24:59 -74.918079 0.013570 BFGS: 9862 02:24:59 -74.923060 0.025740 BFGS: 9863 02:25:00 -74.918259 0.008343 BFGS: 9864 02:25:01 -74.918316 0.005778 BFGS: 9865 02:25:01 -74.923184 0.023705 BFGS: 9866 02:25:02 -74.918336 0.004615 BFGS: 9867 02:25:02 -74.918348 0.003830 BFGS: 9868 02:25:02 -74.923193 0.023537 BFGS: 9869 02:25:03 -74.923357 0.020597 BFGS: 9870 02:25:03 -74.917435 0.023589 BFGS: 9871 02:25:04 -74.918079 0.013570 BFGS: 9872 02:25:04 -74.923060 0.025740 BFGS: 9873 02:25:04 -74.918259 0.008343 BFGS: 9874 02:25:05 -74.918316 0.005778 BFGS: 9875 02:25:05 -74.923184 0.023705 BFGS: 9876 02:25:06 -74.918336 0.004615 BFGS: 9877 02:25:06 -74.918348 0.003830 BFGS: 9878 02:25:06 -74.923193 0.023537 BFGS: 9879 02:25:07 -74.923357 0.020597 BFGS: 9880 02:25:07 -74.917435 0.023589 BFGS: 9881 02:25:07 -74.918079 0.013570 BFGS: 9882 02:25:08 -74.923060 0.025740 BFGS: 9883 02:25:08 -74.918259 0.008343 BFGS: 9884 02:25:08 -74.918316 0.005778 BFGS: 9885 02:25:09 -74.923184 0.023705 BFGS: 9886 02:25:09 -74.918336 0.004615 BFGS: 9887 02:25:09 -74.918348 0.003830 BFGS: 9888 02:25:10 -74.923193 0.023537 BFGS: 9889 02:25:10 -74.923357 0.020597 BFGS: 9890 02:25:10 -74.917435 0.023589 BFGS: 9891 02:25:10 -74.918079 0.013570 BFGS: 9892 02:25:10 -74.923060 0.025740 BFGS: 9893 02:25:11 -74.918259 0.008343 BFGS: 9894 02:25:11 -74.918316 0.005778 BFGS: 9895 02:25:11 -74.923184 0.023705 BFGS: 9896 02:25:11 -74.918336 0.004615 BFGS: 9897 02:25:11 -74.918348 0.003830 BFGS: 9898 02:25:11 -74.923193 0.023537 BFGS: 9899 02:25:11 -74.923357 0.020597 BFGS: 9900 02:25:11 -74.917435 0.023589 BFGS: 9901 02:25:11 -74.918079 0.013570 BFGS: 9902 02:25:12 -74.923060 0.025740 BFGS: 9903 02:25:12 -74.918259 0.008343 BFGS: 9904 02:25:12 -74.918316 0.005778 BFGS: 9905 02:25:12 -74.923184 0.023705 BFGS: 9906 02:25:12 -74.918336 0.004615 BFGS: 9907 02:25:12 -74.918348 0.003830 BFGS: 9908 02:25:12 -74.923193 0.023537 BFGS: 9909 02:25:12 -74.923357 0.020597 BFGS: 9910 02:25:12 -74.917435 0.023589 BFGS: 9911 02:25:12 -74.918079 0.013570 BFGS: 9912 02:25:12 -74.923060 0.025740 BFGS: 9913 02:25:12 -74.918259 0.008343 BFGS: 9914 02:25:12 -74.918316 0.005778 BFGS: 9915 02:25:12 -74.923184 0.023705 BFGS: 9916 02:25:12 -74.918336 0.004615 BFGS: 9917 02:25:13 -74.918348 0.003830 BFGS: 9918 02:25:13 -74.923193 0.023537 BFGS: 9919 02:25:13 -74.923357 0.020597 BFGS: 9920 02:25:13 -74.917435 0.023589 BFGS: 9921 02:25:14 -74.918079 0.013570 BFGS: 9922 02:25:14 -74.923060 0.025740 BFGS: 9923 02:25:14 -74.918259 0.008343 BFGS: 9924 02:25:15 -74.918316 0.005778 BFGS: 9925 02:25:15 -74.923184 0.023705 BFGS: 9926 02:25:15 -74.918336 0.004615 BFGS: 9927 02:25:16 -74.918348 0.003830 BFGS: 9928 02:25:16 -74.923193 0.023537 BFGS: 9929 02:25:16 -74.923357 0.020597 BFGS: 9930 02:25:16 -74.917435 0.023589 BFGS: 9931 02:25:16 -74.918079 0.013570 BFGS: 9932 02:25:17 -74.923060 0.025740 BFGS: 9933 02:25:18 -74.918259 0.008343 BFGS: 9934 02:25:18 -74.918316 0.005778 BFGS: 9935 02:25:19 -74.923184 0.023705 BFGS: 9936 02:25:19 -74.918336 0.004615 BFGS: 9937 02:25:19 -74.918348 0.003830 BFGS: 9938 02:25:20 -74.923193 0.023537 BFGS: 9939 02:25:20 -74.923357 0.020597 BFGS: 9940 02:25:21 -74.917435 0.023589 BFGS: 9941 02:25:21 -74.918079 0.013570 BFGS: 9942 02:25:22 -74.923060 0.025740 BFGS: 9943 02:25:22 -74.918259 0.008343 BFGS: 9944 02:25:22 -74.918316 0.005778 BFGS: 9945 02:25:22 -74.923184 0.023705 BFGS: 9946 02:25:22 -74.918336 0.004615 BFGS: 9947 02:25:22 -74.918348 0.003830 BFGS: 9948 02:25:22 -74.923193 0.023537 BFGS: 9949 02:25:22 -74.923357 0.020597 BFGS: 9950 02:25:23 -74.917435 0.023589 BFGS: 9951 02:25:23 -74.918079 0.013570 BFGS: 9952 02:25:23 -74.923060 0.025740 BFGS: 9953 02:25:23 -74.918259 0.008343 BFGS: 9954 02:25:23 -74.918316 0.005778 BFGS: 9955 02:25:23 -74.923184 0.023705 BFGS: 9956 02:25:23 -74.918336 0.004615 BFGS: 9957 02:25:24 -74.918348 0.003830 BFGS: 9958 02:25:24 -74.923193 0.023537 BFGS: 9959 02:25:24 -74.923357 0.020597 BFGS: 9960 02:25:25 -74.917435 0.023589 BFGS: 9961 02:25:25 -74.918079 0.013570 BFGS: 9962 02:25:25 -74.923060 0.025740 BFGS: 9963 02:25:26 -74.918259 0.008343 BFGS: 9964 02:25:26 -74.918316 0.005778 BFGS: 9965 02:25:27 -74.923184 0.023705 BFGS: 9966 02:25:27 -74.918336 0.004615 BFGS: 9967 02:25:28 -74.918348 0.003830 BFGS: 9968 02:25:28 -74.923193 0.023537 BFGS: 9969 02:25:28 -74.923357 0.020597 BFGS: 9970 02:25:29 -74.917435 0.023589 BFGS: 9971 02:25:29 -74.918079 0.013570 BFGS: 9972 02:25:29 -74.923060 0.025740 BFGS: 9973 02:25:30 -74.918259 0.008343 BFGS: 9974 02:25:30 -74.918316 0.005778 BFGS: 9975 02:25:30 -74.923184 0.023705 BFGS: 9976 02:25:30 -74.918336 0.004615 BFGS: 9977 02:25:30 -74.918348 0.003830 BFGS: 9978 02:25:31 -74.923193 0.023537 BFGS: 9979 02:25:31 -74.923357 0.020597 BFGS: 9980 02:25:31 -74.917435 0.023589 BFGS: 9981 02:25:32 -74.918079 0.013570 BFGS: 9982 02:25:32 -74.923060 0.025740 BFGS: 9983 02:25:33 -74.918259 0.008343 BFGS: 9984 02:25:33 -74.918316 0.005778 BFGS: 9985 02:25:33 -74.923184 0.023705 BFGS: 9986 02:25:34 -74.918336 0.004615 BFGS: 9987 02:25:34 -74.918348 0.003830 BFGS: 9988 02:25:35 -74.923193 0.023537 BFGS: 9989 02:25:35 -74.923357 0.020597 BFGS: 9990 02:25:35 -74.917435 0.023589 BFGS: 9991 02:25:36 -74.918079 0.013570 BFGS: 9992 02:25:36 -74.923060 0.025740 BFGS: 9993 02:25:36 -74.918259 0.008343 BFGS: 9994 02:25:37 -74.918316 0.005778 BFGS: 9995 02:25:38 -74.923184 0.023705 BFGS: 9996 02:25:38 -74.918336 0.004615 BFGS: 9997 02:25:38 -74.918348 0.003830 BFGS: 9998 02:25:39 -74.923193 0.023537 BFGS: 9999 02:25:39 -74.923357 0.020597 BFGS: 10000 02:25:40 -74.917435 0.023589 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.017084597410026995 eV/Angstrom Maximum stress component: 0.0011440585822241303 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.70092122e-01 6.28122703e-01 1.04565723e-01] [2.29907878e-01 8.71877297e-01 6.04565723e-01] [7.29907878e-01 6.28122703e-01 3.95434277e-01] [7.70092122e-01 8.71877297e-01 8.95434277e-01] [7.29907878e-01 3.71877297e-01 8.95434277e-01] [7.70092122e-01 1.28122703e-01 3.95434277e-01] [2.70092122e-01 3.71877297e-01 6.04565723e-01] [2.29907878e-01 1.28122703e-01 1.04565723e-01] [8.04759935e-32 8.04889011e-01 2.50000000e-01] [5.00000000e-01 6.95110989e-01 7.50000000e-01] [0.00000000e+00 1.95110989e-01 7.50000000e-01] [5.00000000e-01 3.04889011e-01 2.50000000e-01]] cellpar = Cell([[4.2118707990731945, -3.3160188269280996e-36, 0.0], [4.863998833887228e-35, 5.452349998806324, 0.0], [0.0, 0.0, 5.04782401426262]]) forces = [[-1.70845974e-02 -1.13743153e-04 -1.42029006e-02] [ 1.70845974e-02 1.13743153e-04 -1.42029006e-02] [ 1.70845974e-02 -1.13743153e-04 1.42029006e-02] [-1.70845974e-02 1.13743153e-04 1.42029006e-02] [ 1.70845974e-02 1.13743153e-04 1.42029006e-02] [-1.70845974e-02 -1.13743153e-04 1.42029006e-02] [-1.70845974e-02 1.13743153e-04 -1.42029006e-02] [ 1.70845974e-02 -1.13743153e-04 -1.42029006e-02] [-3.98709625e-29 2.31335463e-03 0.00000000e+00] [-2.06372559e-38 -2.31335463e-03 -2.54849985e-28] [ 5.31612834e-29 -2.31335463e-03 0.00000000e+00] [ 2.06372559e-38 2.31335463e-03 1.27424993e-28]] stress = [-1.14405858e-03 1.26120473e-04 -6.32667302e-04 0.00000000e+00 0.00000000e+00 -1.37404710e-31] energy per atom = -6.147112994998296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0