element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 14:54:11 -559.277925 87.789805 BFGS: 1 14:54:11 -562.977583 21.425802 BFGS: 2 14:54:11 -582.496808 63.292287 BFGS: 3 14:54:11 -580.925761 63.524028 BFGS: 4 14:54:12 -581.826792 10.886502 BFGS: 5 14:54:12 -574.944951 40.114315 BFGS: 6 14:54:12 -574.879480 10.209190 BFGS: 7 14:54:12 -575.352326 95.413710 BFGS: 8 14:54:12 -577.210165 131.949154 BFGS: 9 14:54:12 -557.794703 52.330915 BFGS: 10 14:54:12 -584.417894 51.091184 BFGS: 11 14:54:13 -590.155121 3.807964 BFGS: 12 14:54:13 -591.529352 4.279788 BFGS: 13 14:54:14 -592.067077 15.602643 BFGS: 14 14:54:14 -593.143678 21.121783 BFGS: 15 14:54:15 -593.807930 16.173582 BFGS: 16 14:54:16 -594.610766 12.488092 BFGS: 17 14:54:16 -595.182602 11.190214 BFGS: 18 14:54:17 -595.731963 13.139022 BFGS: 19 14:54:17 -596.327508 13.389994 BFGS: 20 14:54:18 -596.849484 14.243320 BFGS: 21 14:54:18 -597.105448 8.418079 BFGS: 22 14:54:18 -597.604709 9.904851 BFGS: 23 14:54:19 -598.049236 8.777541 BFGS: 24 14:54:19 -598.349418 8.934321 BFGS: 25 14:54:19 -598.677392 3.519522 BFGS: 26 14:54:20 -599.142189 3.736408 BFGS: 27 14:54:20 -599.454685 2.968212 BFGS: 28 14:54:21 -599.747090 3.826108 BFGS: 29 14:54:22 -600.037251 5.222641 BFGS: 30 14:54:22 -600.312417 6.504566 BFGS: 31 14:54:22 -600.415055 16.727745 BFGS: 32 14:54:23 -600.877639 6.505791 BFGS: 33 14:54:23 -601.160291 6.108609 BFGS: 34 14:54:23 -601.320731 6.206674 BFGS: 35 14:54:23 -601.571118 6.146631 BFGS: 36 14:54:24 -601.793054 6.102504 BFGS: 37 14:54:24 -601.978652 4.734804 BFGS: 38 14:54:24 -602.145494 4.073864 BFGS: 39 14:54:24 -602.315981 3.189220 BFGS: 40 14:54:24 -602.481822 4.217728 BFGS: 41 14:54:24 -602.642987 5.284772 BFGS: 42 14:54:25 -602.787028 6.445350 BFGS: 43 14:54:25 -602.921412 5.878965 BFGS: 44 14:54:25 -603.059865 7.028383 BFGS: 45 14:54:25 -603.191668 6.060537 BFGS: 46 14:54:26 -603.311774 6.889048 BFGS: 47 14:54:26 -603.438429 7.939119 BFGS: 48 14:54:26 -603.570709 8.597448 BFGS: 49 14:54:26 -603.706187 8.673640 BFGS: 50 14:54:26 -603.842632 8.411277 BFGS: 51 14:54:27 -603.969459 7.984346 BFGS: 52 14:54:27 -604.050906 7.352323 BFGS: 53 14:54:27 -604.205168 5.101102 BFGS: 54 14:54:27 -604.294016 4.849217 BFGS: 55 14:54:28 -604.398888 4.333040 BFGS: 56 14:54:28 -604.507308 4.274957 BFGS: 57 14:54:28 -604.615763 4.330072 BFGS: 58 14:54:28 -604.720452 4.377924 BFGS: 59 14:54:29 -604.834313 2.877411 BFGS: 60 14:54:29 -604.905097 2.307869 BFGS: 61 14:54:30 -604.952752 1.541094 BFGS: 62 14:54:30 -604.993334 1.587642 BFGS: 63 14:54:30 -605.026860 1.092287 BFGS: 64 14:54:30 -605.048149 0.637008 BFGS: 65 14:54:31 -605.072354 0.653973 BFGS: 66 14:54:32 -605.083548 0.708557 BFGS: 67 14:54:32 -605.095491 0.474991 BFGS: 68 14:54:33 -605.104178 0.422591 BFGS: 69 14:54:34 -605.111892 0.516729 BFGS: 70 14:54:35 -605.117453 0.663100 BFGS: 71 14:54:35 -605.122087 0.583061 BFGS: 72 14:54:36 -605.126963 0.329173 BFGS: 73 14:54:37 -605.132725 0.551691 BFGS: 74 14:54:37 -605.138570 0.499005 BFGS: 75 14:54:38 -605.144046 0.681356 BFGS: 76 14:54:39 -605.149675 0.495626 BFGS: 77 14:54:39 -605.156038 0.464380 BFGS: 78 14:54:40 -605.163054 0.444709 BFGS: 79 14:54:40 -605.170191 0.419879 BFGS: 80 14:54:41 -605.176923 0.437758 BFGS: 81 14:54:41 -605.183320 0.376853 BFGS: 82 14:54:42 -605.189846 0.372771 BFGS: 83 14:54:42 -605.196213 0.470485 BFGS: 84 14:54:43 -605.202728 0.539531 BFGS: 85 14:54:43 -605.209154 0.587557 BFGS: 86 14:54:44 -605.215731 0.768316 BFGS: 87 14:54:44 -605.221712 0.590275 BFGS: 88 14:54:45 -605.228048 0.520658 BFGS: 89 14:54:45 -605.234206 0.467113 BFGS: 90 14:54:46 -605.240286 0.410022 BFGS: 91 14:54:46 -605.246112 0.349997 BFGS: 92 14:54:46 -605.251728 0.282241 BFGS: 93 14:54:47 -605.257048 0.282177 BFGS: 94 14:54:48 -605.262168 0.271564 BFGS: 95 14:54:48 -605.267097 0.384569 BFGS: 96 14:54:49 -605.272344 0.494768 BFGS: 97 14:54:49 -605.277452 0.620744 BFGS: 98 14:54:50 -605.282357 0.757964 BFGS: 99 14:54:50 -605.288321 0.782666 BFGS: 100 14:54:51 -605.293732 0.926208 BFGS: 101 14:54:51 -605.302173 0.760967 BFGS: 102 14:54:51 -605.306265 0.870011 BFGS: 103 14:54:51 -605.314262 0.640757 BFGS: 104 14:54:52 -605.321180 0.570750 BFGS: 105 14:54:52 -605.330454 0.404016 BFGS: 106 14:54:53 -605.336811 0.340085 BFGS: 107 14:54:53 -605.342703 0.308212 BFGS: 108 14:54:54 -605.347914 0.287673 BFGS: 109 14:54:54 -605.352752 0.249195 BFGS: 110 14:54:55 -605.356905 0.219056 BFGS: 111 14:54:55 -605.360456 0.204728 BFGS: 112 14:54:56 -605.363117 0.198024 BFGS: 113 14:54:57 -605.365136 0.190467 BFGS: 114 14:54:57 -605.366291 0.179162 BFGS: 115 14:54:57 -605.368416 0.357292 BFGS: 116 14:54:58 -605.369635 0.207230 BFGS: 117 14:54:58 -605.370577 0.241262 BFGS: 118 14:54:59 -605.371438 0.179130 BFGS: 119 14:54:59 -605.372223 0.252700 BFGS: 120 14:55:00 -605.373431 0.317068 BFGS: 121 14:55:00 -605.374963 0.328203 BFGS: 122 14:55:00 -605.376958 0.351836 BFGS: 123 14:55:01 -605.379396 0.431585 BFGS: 124 14:55:01 -605.382203 0.433194 BFGS: 125 14:55:01 -605.385219 0.422154 BFGS: 126 14:55:02 -605.388820 0.482430 BFGS: 127 14:55:02 -605.393589 0.443078 BFGS: 128 14:55:02 -605.399492 0.378073 BFGS: 129 14:55:03 -605.404910 0.503571 BFGS: 130 14:55:03 -605.410390 0.563910 BFGS: 131 14:55:03 -605.416098 0.584577 BFGS: 132 14:55:04 -605.422031 0.577214 BFGS: 133 14:55:04 -605.428135 0.547776 BFGS: 134 14:55:05 -605.434338 0.500123 BFGS: 135 14:55:05 -605.440571 0.437582 BFGS: 136 14:55:05 -605.446776 0.432170 BFGS: 137 14:55:05 -605.452910 0.448115 BFGS: 138 14:55:06 -605.458940 0.459643 BFGS: 139 14:55:06 -605.464848 0.466608 BFGS: 140 14:55:07 -605.470621 0.468873 BFGS: 141 14:55:07 -605.476255 0.466335 BFGS: 142 14:55:07 -605.481751 0.459013 BFGS: 143 14:55:08 -605.487114 0.477661 BFGS: 144 14:55:08 -605.492348 0.576854 BFGS: 145 14:55:08 -605.497459 0.668969 BFGS: 146 14:55:08 -605.502452 0.750570 BFGS: 147 14:55:09 -605.507329 0.818724 BFGS: 148 14:55:09 -605.512086 0.870905 BFGS: 149 14:55:09 -605.516716 0.904792 BFGS: 150 14:55:10 -605.521200 0.918695 BFGS: 151 14:55:10 -605.525532 0.910504 BFGS: 152 14:55:10 -605.529640 0.881224 BFGS: 153 14:55:11 -605.533634 0.822488 BFGS: 154 14:55:11 -605.536964 0.767237 BFGS: 155 14:55:11 -605.540704 0.628449 BFGS: 156 14:55:11 -605.543328 0.551604 BFGS: 157 14:55:12 -605.545981 0.432488 BFGS: 158 14:55:12 -605.548281 0.421892 BFGS: 159 14:55:12 -605.550959 0.563002 BFGS: 160 14:55:12 -605.552590 0.406466 BFGS: 161 14:55:13 -605.554940 0.435702 BFGS: 162 14:55:13 -605.557218 0.467450 BFGS: 163 14:55:13 -605.559486 0.599983 BFGS: 164 14:55:14 -605.561761 0.693143 BFGS: 165 14:55:14 -605.563304 0.660481 BFGS: 166 14:55:14 -605.564806 0.571228 BFGS: 167 14:55:15 -605.565038 0.408328 BFGS: 168 14:55:15 -605.567003 0.230802 BFGS: 169 14:55:15 -605.568988 0.176908 BFGS: 170 14:55:15 -605.570675 0.297592 BFGS: 171 14:55:16 -605.572827 0.469044 BFGS: 172 14:55:16 -605.575090 0.517087 BFGS: 173 14:55:17 -605.577709 0.467046 BFGS: 174 14:55:17 -605.580601 0.365323 BFGS: 175 14:55:17 -605.583576 0.388955 BFGS: 176 14:55:18 -605.586527 0.403457 BFGS: 177 14:55:18 -605.589282 0.422964 BFGS: 178 14:55:18 -605.592637 0.406413 BFGS: 179 14:55:18 -605.594450 0.422618 BFGS: 180 14:55:19 -605.597400 0.479152 BFGS: 181 14:55:19 -605.600112 0.518727 BFGS: 182 14:55:19 -605.603006 0.520024 BFGS: 183 14:55:19 -605.605736 0.502461 BFGS: 184 14:55:19 -605.607795 0.380002 BFGS: 185 14:55:20 -605.610066 0.283581 BFGS: 186 14:55:20 -605.612438 0.324234 BFGS: 187 14:55:20 -605.615908 0.395284 BFGS: 188 14:55:20 -605.618893 0.445592 BFGS: 189 14:55:20 -605.622971 0.607127 BFGS: 190 14:55:20 -605.626405 0.562818 BFGS: 191 14:55:20 -605.629724 0.656893 BFGS: 192 14:55:20 -605.633224 0.587065 BFGS: 193 14:55:20 -605.636146 0.447230 BFGS: 194 14:55:21 -605.639001 0.327694 BFGS: 195 14:55:21 -605.641336 0.406287 BFGS: 196 14:55:21 -605.642924 0.353438 BFGS: 197 14:55:21 -605.644166 0.331590 BFGS: 198 14:55:21 -605.645508 0.232531 BFGS: 199 14:55:21 -605.647159 0.286849 BFGS: 200 14:55:21 -605.649080 0.225560 BFGS: 201 14:55:22 -605.650539 0.234785 BFGS: 202 14:55:22 -605.651591 0.232978 BFGS: 203 14:55:22 -605.652800 0.338884 BFGS: 204 14:55:22 -605.654957 0.382664 BFGS: 205 14:55:22 -605.657355 0.434220 BFGS: 206 14:55:23 -605.659760 0.450879 BFGS: 207 14:55:23 -605.662303 0.475362 BFGS: 208 14:55:23 -605.664862 0.487713 BFGS: 209 14:55:23 -605.667505 0.511452 BFGS: 210 14:55:24 -605.670155 0.533601 BFGS: 211 14:55:24 -605.672851 0.546541 BFGS: 212 14:55:24 -605.675543 0.558998 BFGS: 213 14:55:25 -605.678258 0.564955 BFGS: 214 14:55:25 -605.680960 0.570909 BFGS: 215 14:55:26 -605.683670 0.571977 BFGS: 216 14:55:26 -605.686370 0.573176 BFGS: 217 14:55:26 -605.689059 0.570720 BFGS: 218 14:55:27 -605.691765 0.567969 BFGS: 219 14:55:27 -605.694396 0.563644 BFGS: 220 14:55:27 -605.697189 0.555535 BFGS: 221 14:55:27 -605.699638 0.553312 BFGS: 222 14:55:28 -605.702423 0.541443 BFGS: 223 14:55:28 -605.704976 0.541168 BFGS: 224 14:55:28 -605.707642 0.544700 BFGS: 225 14:55:28 -605.710253 0.547733 BFGS: 226 14:55:28 -605.712909 0.549729 BFGS: 227 14:55:29 -605.715548 0.551082 BFGS: 228 14:55:29 -605.718218 0.551623 BFGS: 229 14:55:29 -605.720884 0.551582 BFGS: 230 14:55:29 -605.723581 0.550822 BFGS: 231 14:55:30 -605.726278 0.549626 BFGS: 232 14:55:30 -605.729013 0.547706 BFGS: 233 14:55:30 -605.731746 0.545614 BFGS: 234 14:55:30 -605.734532 0.542598 BFGS: 235 14:55:31 -605.737298 0.540007 BFGS: 236 14:55:31 -605.740161 0.535689 BFGS: 237 14:55:31 -605.742935 0.533467 BFGS: 238 14:55:32 -605.745910 0.527242 BFGS: 239 14:55:32 -605.748687 0.525675 BFGS: 240 14:55:32 -605.751686 0.519675 BFGS: 241 14:55:32 -605.754580 0.516743 BFGS: 242 14:55:32 -605.757593 0.511796 BFGS: 243 14:55:33 -605.760585 0.508252 BFGS: 244 14:55:33 -605.763647 0.503878 BFGS: 245 14:55:33 -605.766708 0.500479 BFGS: 246 14:55:33 -605.769818 0.496761 BFGS: 247 14:55:34 -605.772923 0.494035 BFGS: 248 14:55:34 -605.776061 0.491211 BFGS: 249 14:55:34 -605.779176 0.489578 BFGS: 250 14:55:34 -605.782312 0.487794 BFGS: 251 14:55:35 -605.785395 0.487547 BFGS: 252 14:55:35 -605.788496 0.486623 BFGS: 253 14:55:35 -605.791499 0.487970 BFGS: 254 14:55:35 -605.794549 0.487137 BFGS: 255 14:55:36 -605.797423 0.490410 BFGS: 256 14:55:36 -605.800417 0.488507 BFGS: 257 14:55:36 -605.803149 0.493252 BFGS: 258 14:55:36 -605.806023 0.491361 BFGS: 259 14:55:37 -605.808672 0.494991 BFGS: 260 14:55:37 -605.811389 0.496060 BFGS: 261 14:55:38 -605.813957 0.510847 BFGS: 262 14:55:39 -605.816547 0.514994 BFGS: 263 14:55:39 -605.819021 0.527678 BFGS: 264 14:55:39 -605.821507 0.528772 BFGS: 265 14:55:40 -605.823879 0.540993 BFGS: 266 14:55:40 -605.826276 0.536410 BFGS: 267 14:55:41 -605.828539 0.550302 BFGS: 268 14:55:41 -605.830854 0.537890 BFGS: 269 14:55:41 -605.833013 0.552562 BFGS: 270 14:55:42 -605.835225 0.537340 BFGS: 271 14:55:42 -605.837305 0.545654 BFGS: 272 14:55:42 -605.839394 0.533530 BFGS: 273 14:55:42 -605.841397 0.533968 BFGS: 274 14:55:43 -605.843370 0.523329 BFGS: 275 14:55:43 -605.845286 0.517860 BFGS: 276 14:55:43 -605.847144 0.507392 BFGS: 277 14:55:44 -605.848971 0.496296 BFGS: 278 14:55:44 -605.850697 0.487252 BFGS: 279 14:55:44 -605.852443 0.468058 BFGS: 280 14:55:45 -605.854022 0.462857 BFGS: 281 14:55:45 -605.855660 0.436946 BFGS: 282 14:55:46 -605.857128 0.429438 BFGS: 283 14:55:46 -605.858610 0.404139 BFGS: 284 14:55:46 -605.859970 0.392085 BFGS: 285 14:55:46 -605.861302 0.365459 BFGS: 286 14:55:47 -605.862533 0.351351 BFGS: 287 14:55:47 -605.863715 0.321588 BFGS: 288 14:55:47 -605.864804 0.305842 BFGS: 289 14:55:48 -605.865826 0.274545 BFGS: 290 14:55:48 -605.866762 0.255014 BFGS: 291 14:55:48 -605.867619 0.224352 BFGS: 292 14:55:48 -605.868392 0.200946 BFGS: 293 14:55:49 -605.869078 0.170463 BFGS: 294 14:55:49 -605.869679 0.145240 BFGS: 295 14:55:49 -605.870190 0.124684 BFGS: 296 14:55:49 -605.870617 0.112086 BFGS: 297 14:55:50 -605.870955 0.098433 BFGS: 298 14:55:50 -605.871224 0.099392 BFGS: 299 14:55:50 -605.871443 0.103980 BFGS: 300 14:55:51 -605.871680 0.117719 BFGS: 301 14:55:51 -605.872165 0.143658 BFGS: 302 14:55:51 -605.873218 0.145188 BFGS: 303 14:55:52 -605.873863 0.158243 BFGS: 304 14:55:52 -605.874394 0.130734 BFGS: 305 14:55:52 -605.874847 0.137797 BFGS: 306 14:55:52 -605.875260 0.141336 BFGS: 307 14:55:53 -605.875641 0.140656 BFGS: 308 14:55:53 -605.876002 0.130949 BFGS: 309 14:55:53 -605.876285 0.117790 BFGS: 310 14:55:53 -605.876614 0.101180 BFGS: 311 14:55:54 -605.876843 0.083358 BFGS: 312 14:55:54 -605.877008 0.081576 BFGS: 313 14:55:54 -605.877144 0.071064 BFGS: 314 14:55:54 -605.877251 0.093365 BFGS: 315 14:55:54 -605.877384 0.116381 BFGS: 316 14:55:55 -605.877709 0.139923 BFGS: 317 14:55:55 -605.878025 0.120082 BFGS: 318 14:55:55 -605.878233 0.079239 BFGS: 319 14:55:56 -605.878390 0.065147 BFGS: 320 14:55:56 -605.878497 0.070726 BFGS: 321 14:55:56 -605.878573 0.088178 BFGS: 322 14:55:56 -605.878705 0.099111 BFGS: 323 14:55:57 -605.878824 0.068859 BFGS: 324 14:55:57 -605.878934 0.047664 BFGS: 325 14:55:57 -605.878985 0.057752 BFGS: 326 14:55:57 -605.879044 0.044104 BFGS: 327 14:55:58 -605.879113 0.048305 BFGS: 328 14:55:58 -605.879242 0.068844 BFGS: 329 14:55:58 -605.879460 0.101309 BFGS: 330 14:55:58 -605.879975 0.130406 BFGS: 331 14:55:59 -605.880653 0.141527 BFGS: 332 14:55:59 -605.881391 0.142423 BFGS: 333 14:55:59 -605.882178 0.140818 BFGS: 334 14:56:00 -605.882996 0.138077 BFGS: 335 14:56:00 -605.883833 0.141137 BFGS: 336 14:56:00 -605.884679 0.152399 BFGS: 337 14:56:00 -605.885526 0.161094 BFGS: 338 14:56:00 -605.886369 0.167476 BFGS: 339 14:56:01 -605.887202 0.171893 BFGS: 340 14:56:01 -605.888022 0.174509 BFGS: 341 14:56:01 -605.888824 0.175542 BFGS: 342 14:56:01 -605.889605 0.175168 BFGS: 343 14:56:02 -605.890362 0.173544 BFGS: 344 14:56:02 -605.891093 0.170789 BFGS: 345 14:56:02 -605.891794 0.167050 BFGS: 346 14:56:02 -605.892464 0.162384 BFGS: 347 14:56:02 -605.893101 0.156905 BFGS: 348 14:56:03 -605.893701 0.150662 BFGS: 349 14:56:03 -605.894265 0.143727 BFGS: 350 14:56:03 -605.894789 0.136141 BFGS: 351 14:56:04 -605.895273 0.127921 BFGS: 352 14:56:04 -605.895714 0.119179 BFGS: 353 14:56:04 -605.896113 0.109836 BFGS: 354 14:56:04 -605.896467 0.099939 BFGS: 355 14:56:05 -605.896776 0.089426 BFGS: 356 14:56:05 -605.897038 0.078434 BFGS: 357 14:56:05 -605.897252 0.067822 BFGS: 358 14:56:06 -605.897418 0.056244 BFGS: 359 14:56:06 -605.897534 0.043342 BFGS: 360 14:56:06 -605.897599 0.028566 BFGS: 361 14:56:06 -605.897611 0.013561 BFGS: 362 14:56:06 -605.897610 0.010785 BFGS: 363 14:56:07 -605.897604 0.003507 BFGS: 364 14:56:07 -605.897603 0.003554 BFGS: 365 14:56:07 -605.897603 0.003625 BFGS: 366 14:56:07 -605.897604 0.003704 BFGS: 367 14:56:08 -605.897605 0.003675 BFGS: 368 14:56:08 -605.897607 0.003646 BFGS: 369 14:56:08 -605.897608 0.003581 BFGS: 370 14:56:08 -605.897608 0.003550 BFGS: 371 14:56:09 -605.897608 0.003548 BFGS: 372 14:56:09 -605.897607 0.003566 BFGS: 373 14:56:09 -605.897607 0.003593 BFGS: 374 14:56:10 -605.897606 0.003643 BFGS: 375 14:56:10 -605.897606 0.003712 BFGS: 376 14:56:10 -605.897605 0.003816 BFGS: 377 14:56:10 -605.897604 0.003952 BFGS: 378 14:56:10 -605.897604 0.004120 BFGS: 379 14:56:11 -605.897606 0.004310 BFGS: 380 14:56:11 -605.897610 0.004501 BFGS: 381 14:56:11 -605.897619 0.007365 BFGS: 382 14:56:11 -605.897636 0.011253 BFGS: 383 14:56:12 -605.897664 0.020328 BFGS: 384 14:56:12 -605.897700 0.033703 BFGS: 385 14:56:12 -605.897727 0.040857 BFGS: 386 14:56:12 -605.897746 0.043273 BFGS: 387 14:56:12 -605.897758 0.041552 BFGS: 388 14:56:13 -605.897764 0.036349 BFGS: 389 14:56:13 -605.897761 0.027773 BFGS: 390 14:56:13 -605.897748 0.015515 BFGS: 391 14:56:14 -605.897731 0.006900 BFGS: 392 14:56:14 -605.897729 0.003591 BFGS: 393 14:56:14 -605.897729 0.000754 BFGS: 394 14:56:14 -605.897729 0.000324 BFGS: 395 14:56:14 -605.897730 0.000155 BFGS: 396 14:56:15 -605.897730 0.000095 BFGS: 397 14:56:15 -605.897730 0.000043 BFGS: 398 14:56:15 -605.897730 0.000023 BFGS: 399 14:56:15 -605.897730 0.000006 BFGS: 400 14:56:15 -605.897730 0.000002 BFGS: 401 14:56:16 -605.897730 0.000001 BFGS: 402 14:56:16 -605.897730 0.000000 BFGS: 403 14:56:16 -605.897730 0.000000 BFGS: 404 14:56:16 -605.897730 0.000000 BFGS: 405 14:56:17 -605.897730 0.000000 BFGS: 406 14:56:17 -605.897730 0.000000 BFGS: 407 14:56:17 -605.897730 0.000000 BFGS: 408 14:56:17 -605.897730 0.000000 BFGS: 409 14:56:17 -605.897730 0.000000 BFGS: 410 14:56:18 -605.897730 0.000000 BFGS: 411 14:56:18 -605.897730 0.000000 BFGS: 412 14:56:18 -605.897730 0.000000 Minimization converged after 412 steps. Maximum force component: 3.4247658772997357e-09 eV/Angstrom Maximum stress component: 1.1231031530278934e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.93381518e-01 0.00000000e+00 6.72930168e-01] [5.06618482e-01 0.00000000e+00 3.27069832e-01] [9.93381518e-01 5.00000000e-01 6.72930168e-01] [6.61848173e-03 5.00000000e-01 3.27069832e-01] [1.75032597e-01 1.25639794e-33 1.20722360e-01] [8.24967403e-01 9.31383799e-34 8.79277640e-01] [6.75032597e-01 5.00000000e-01 1.20722360e-01] [3.24967403e-01 5.00000000e-01 8.79277640e-01] [6.49892356e-03 1.35826804e-33 6.72957139e-01] [9.93501076e-01 0.00000000e+00 3.27042861e-01] [5.06498924e-01 5.00000000e-01 6.72957139e-01] [4.93501076e-01 5.00000000e-01 3.27042861e-01] [3.25761829e-01 3.00759352e-34 1.19486260e-01] [6.74238171e-01 0.00000000e+00 8.80513740e-01] [8.25761829e-01 5.00000000e-01 1.19486260e-01] [1.74238171e-01 5.00000000e-01 8.80513740e-01] [1.14408336e-01 6.82102341e-02 4.29399721e-01] [8.85591664e-01 6.82102341e-02 5.70600279e-01] [6.14408336e-01 5.68210234e-01 4.29399721e-01] [3.85591664e-01 5.68210234e-01 5.70600279e-01] [8.85591664e-01 9.31789766e-01 5.70600279e-01] [1.14408336e-01 9.31789766e-01 4.29399721e-01] [3.85591664e-01 4.31789766e-01 5.70600279e-01] [6.14408336e-01 4.31789766e-01 4.29399721e-01] [1.81791976e-01 8.64396921e-01 7.11254336e-02] [8.18208024e-01 8.64396921e-01 9.28874566e-01] [6.81791976e-01 3.64396921e-01 7.11254336e-02] [3.18208024e-01 3.64396921e-01 9.28874566e-01] [8.18208024e-01 1.35603079e-01 9.28874566e-01] [1.81791976e-01 1.35603079e-01 7.11254336e-02] [3.18208024e-01 6.35603079e-01 9.28874566e-01] [6.81791976e-01 6.35603079e-01 7.11254336e-02] [2.49981925e-01 2.43440678e-01 8.27056641e-01] [7.50018075e-01 2.43440678e-01 1.72943359e-01] [7.49981925e-01 7.43440678e-01 8.27056641e-01] [2.50018075e-01 7.43440678e-01 1.72943359e-01] [7.50018075e-01 7.56559322e-01 1.72943359e-01] [2.49981925e-01 7.56559322e-01 8.27056641e-01] [2.50018075e-01 2.56559322e-01 1.72943359e-01] [7.49981925e-01 2.56559322e-01 8.27056641e-01] [3.85661892e-01 6.82377851e-02 4.28819602e-01] [6.14338108e-01 6.82377851e-02 5.71180398e-01] [8.85661892e-01 5.68237785e-01 4.28819602e-01] [1.14338108e-01 5.68237785e-01 5.71180398e-01] [6.14338108e-01 9.31762215e-01 5.71180398e-01] [3.85661892e-01 9.31762215e-01 4.28819602e-01] [1.14338108e-01 4.31762215e-01 5.71180398e-01] [8.85661892e-01 4.31762215e-01 4.28819602e-01] [3.18239531e-01 1.35650068e-01 7.06655122e-02] [6.81760469e-01 1.35650068e-01 9.29334488e-01] [8.18239531e-01 6.35650068e-01 7.06655122e-02] [1.81760469e-01 6.35650068e-01 9.29334488e-01] [6.81760469e-01 8.64349932e-01 9.29334488e-01] [3.18239531e-01 8.64349932e-01 7.06655122e-02] [1.81760469e-01 3.64349932e-01 9.29334488e-01] [8.18239531e-01 3.64349932e-01 7.06655122e-02] [2.50067555e-01 9.24633251e-01 3.79908046e-01] [7.49932445e-01 9.24633251e-01 6.20091954e-01] [7.50067555e-01 4.24633251e-01 3.79908046e-01] [2.49932445e-01 4.24633251e-01 6.20091954e-01] [7.49932445e-01 7.53667486e-02 6.20091954e-01] [2.50067555e-01 7.53667486e-02 3.79908046e-01] [2.49932445e-01 5.75366749e-01 6.20091954e-01] [7.50067555e-01 5.75366749e-01 3.79908046e-01] [4.28632482e-01 4.65691899e-34 4.86855435e-01] [5.71367518e-01 4.46288070e-34 5.13144565e-01] [9.28632482e-01 5.00000000e-01 4.86855435e-01] [7.13675178e-02 5.00000000e-01 5.13144565e-01] [7.13798479e-02 2.52249779e-34 4.87152733e-01] [9.28620152e-01 4.85095728e-34 5.12847267e-01] [5.71379848e-01 5.00000000e-01 4.87152733e-01] [4.28620152e-01 5.00000000e-01 5.12847267e-01] [1.77514562e-01 7.25535199e-02 2.50353282e-01] [8.22485438e-01 7.25535199e-02 7.49646718e-01] [6.77514562e-01 5.72553520e-01 2.50353282e-01] [3.22485438e-01 5.72553520e-01 7.49646718e-01] [8.22485438e-01 9.27446480e-01 7.49646718e-01] [1.77514562e-01 9.27446480e-01 2.50353282e-01] [3.22485438e-01 4.27446480e-01 7.49646718e-01] [6.77514562e-01 4.27446480e-01 2.50353282e-01] [2.49989839e-01 1.78626000e-01 1.29985626e-02] [7.50010161e-01 1.78626000e-01 9.87001437e-01] [7.49989839e-01 6.78626000e-01 1.29985626e-02] [2.50010161e-01 6.78626000e-01 9.87001437e-01] [7.50010161e-01 8.21374000e-01 9.87001437e-01] [2.49989839e-01 8.21374000e-01 1.29985626e-02] [2.50010161e-01 3.21374000e-01 9.87001437e-01] [7.49989839e-01 3.21374000e-01 1.29985626e-02] [3.22627894e-01 9.27439479e-01 2.49655443e-01] [6.77372106e-01 9.27439479e-01 7.50344557e-01] [8.22627894e-01 4.27439479e-01 2.49655443e-01] [1.77372106e-01 4.27439479e-01 7.50344557e-01] [6.77372106e-01 7.25605215e-02 7.50344557e-01] [3.22627894e-01 7.25605215e-02 2.49655443e-01] [1.77372106e-01 5.72560521e-01 7.50344557e-01] [8.22627894e-01 5.72560521e-01 2.49655443e-01]] cellpar = Cell([[19.814680970497736, 1.0162220258758203e-17, -1.2022565791829243], [9.878520739655279e-18, 19.851029719941973, -1.9458058234192125e-17], [0.3516440966259388, -4.800665968310839e-18, 5.745670890666375]]) forces = [[ 5.89608627e-11 6.06093116e-28 -6.70300597e-10] [-5.89608627e-11 -6.06093116e-28 6.70300597e-10] [ 5.89608627e-11 6.06093116e-28 -6.70300597e-10] [-5.89608627e-11 -6.06093116e-28 6.70300597e-10] [-5.22409557e-11 -2.55065176e-28 2.67463505e-10] [ 5.22409557e-11 2.55065176e-28 -2.67463505e-10] [-5.22409557e-11 -2.55065176e-28 2.67463505e-10] [ 5.22409557e-11 2.55065176e-28 -2.67463505e-10] [ 2.27208125e-10 -4.05094816e-28 5.90146675e-10] [-2.27208125e-10 4.05094816e-28 -5.90146675e-10] [ 2.27208125e-10 -4.05094816e-28 5.90146675e-10] [-2.27208125e-10 4.05094816e-28 -5.90146675e-10] [-6.90724081e-12 3.50694508e-28 -4.09715910e-10] [ 6.90724081e-12 -3.50694508e-28 4.09715910e-10] [-6.90724081e-12 3.50694508e-28 -4.09715910e-10] [ 6.90724081e-12 -3.50694508e-28 4.09715910e-10] [ 4.19815045e-10 1.73464813e-10 -3.35883530e-10] [-4.19815045e-10 1.73464813e-10 3.35883530e-10] [ 4.19815045e-10 1.73464813e-10 -3.35883530e-10] [-4.19815045e-10 1.73464813e-10 3.35883530e-10] [-4.19815045e-10 -1.73464813e-10 3.35883530e-10] [ 4.19815045e-10 -1.73464813e-10 -3.35883530e-10] [-4.19815045e-10 -1.73464813e-10 3.35883530e-10] [ 4.19815045e-10 -1.73464813e-10 -3.35883530e-10] [ 3.51962139e-11 -7.70085710e-11 -1.07843933e-11] [-3.51962139e-11 -7.70085710e-11 1.07843933e-11] [ 3.51962139e-11 -7.70085710e-11 -1.07843933e-11] [-3.51962139e-11 -7.70085710e-11 1.07843933e-11] [-3.51962139e-11 7.70085710e-11 1.07843933e-11] [ 3.51962139e-11 7.70085710e-11 -1.07843933e-11] [-3.51962139e-11 7.70085710e-11 1.07843933e-11] [ 3.51962139e-11 7.70085710e-11 -1.07843933e-11] [ 1.54533710e-11 -5.58909808e-11 2.75964079e-10] [-1.54533710e-11 -5.58909808e-11 -2.75964079e-10] [ 1.54533710e-11 -5.58909808e-11 2.75964079e-10] [-1.54533710e-11 -5.58909808e-11 -2.75964079e-10] [-1.54533710e-11 5.58909808e-11 -2.75964079e-10] [ 1.54533710e-11 5.58909808e-11 2.75964079e-10] [-1.54533710e-11 5.58909808e-11 -2.75964079e-10] [ 1.54533710e-11 5.58909808e-11 2.75964079e-10] [ 3.13417236e-10 -2.26242029e-10 1.23213913e-10] [-3.13417236e-10 -2.26242029e-10 -1.23213913e-10] [ 3.13417236e-10 -2.26242029e-10 1.23213913e-10] [-3.13417236e-10 -2.26242029e-10 -1.23213913e-10] [-3.13417236e-10 2.26242029e-10 -1.23213913e-10] [ 3.13417236e-10 2.26242029e-10 1.23213913e-10] [-3.13417236e-10 2.26242029e-10 -1.23213913e-10] [ 3.13417236e-10 2.26242029e-10 1.23213913e-10] [ 1.48569791e-10 -2.12362804e-10 1.64788016e-10] [-1.48569791e-10 -2.12362804e-10 -1.64788016e-10] [ 1.48569791e-10 -2.12362804e-10 1.64788016e-10] [-1.48569791e-10 -2.12362804e-10 -1.64788016e-10] [-1.48569791e-10 2.12362804e-10 -1.64788016e-10] [ 1.48569791e-10 2.12362804e-10 1.64788016e-10] [-1.48569791e-10 2.12362804e-10 -1.64788016e-10] [ 1.48569791e-10 2.12362804e-10 1.64788016e-10] [ 7.81681015e-11 -2.20180346e-10 4.87464599e-13] [-7.81681015e-11 -2.20180346e-10 -4.87464599e-13] [ 7.81681015e-11 -2.20180346e-10 4.87464599e-13] [-7.81681015e-11 -2.20180346e-10 -4.87464599e-13] [-7.81681015e-11 2.20180346e-10 -4.87464599e-13] [ 7.81681015e-11 2.20180346e-10 4.87464599e-13] [-7.81681015e-11 2.20180346e-10 -4.87464599e-13] [ 7.81681015e-11 2.20180346e-10 4.87464599e-13] [-8.39245264e-10 8.85730781e-29 -5.49965794e-10] [ 8.39245264e-10 -8.85730781e-29 5.49965794e-10] [-8.39245264e-10 8.85730781e-29 -5.49965794e-10] [ 8.39245264e-10 -8.85730781e-29 5.49965794e-10] [-7.46664372e-10 -8.89788137e-28 6.32135720e-10] [ 7.46664372e-10 8.89788137e-28 -6.32135720e-10] [-7.46664372e-10 -8.89788137e-28 6.32135720e-10] [ 7.46664372e-10 8.89788137e-28 -6.32135720e-10] [-6.40123224e-10 1.92633308e-09 -9.38268711e-10] [ 6.40123224e-10 1.92633308e-09 9.38268711e-10] [-6.40123224e-10 1.92633308e-09 -9.38268711e-10] [ 6.40123224e-10 1.92633308e-09 9.38268711e-10] [ 6.40123224e-10 -1.92633308e-09 9.38268711e-10] [-6.40123224e-10 -1.92633308e-09 -9.38268711e-10] [ 6.40123224e-10 -1.92633308e-09 9.38268711e-10] [-6.40123224e-10 -1.92633308e-09 -9.38268711e-10] [ 5.44574718e-11 -2.24754509e-09 1.72601147e-09] [-5.44574718e-11 -2.24754509e-09 -1.72601147e-09] [ 5.44574718e-11 -2.24754509e-09 1.72601147e-09] [-5.44574718e-11 -2.24754509e-09 -1.72601147e-09] [-5.44574718e-11 2.24754509e-09 -1.72601147e-09] [ 5.44574718e-11 2.24754509e-09 1.72601147e-09] [-5.44574718e-11 2.24754509e-09 -1.72601147e-09] [ 5.44574718e-11 2.24754509e-09 1.72601147e-09] [ 6.52248138e-10 -3.42476588e-09 -7.06756544e-10] [-6.52248138e-10 -3.42476588e-09 7.06756544e-10] [ 6.52248138e-10 -3.42476588e-09 -7.06756544e-10] [-6.52248138e-10 -3.42476588e-09 7.06756544e-10] [-6.52248138e-10 3.42476588e-09 7.06756544e-10] [ 6.52248138e-10 3.42476588e-09 -7.06756544e-10] [-6.52248138e-10 3.42476588e-09 7.06756544e-10] [ 6.52248138e-10 3.42476588e-09 -7.06756544e-10]] stress = [-1.96813788e-12 7.92294131e-12 1.12310315e-11 -1.31712647e-30 3.05681079e-12 5.01702947e-30] energy per atom = -6.21542806396734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC96_12_4i6j_2i3j, while relaxed is A2B_oC96_67_2m2n2o_mno. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.