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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 15:31:25 -805.554791 4.349010 BFGS: 1 15:31:25 -812.889964 1.803619 BFGS: 2 15:31:26 -814.415333 0.728501 BFGS: 3 15:31:26 -814.554523 0.719349 BFGS: 4 15:31:27 -814.659437 0.640043 BFGS: 5 15:31:27 -814.782088 0.527678 BFGS: 6 15:31:28 -814.929995 0.484100 BFGS: 7 15:31:28 -815.078480 0.537628 BFGS: 8 15:31:29 -815.232246 0.821923 BFGS: 9 15:31:29 -815.438562 1.101370 BFGS: 10 15:31:30 -815.721657 1.238706 BFGS: 11 15:31:31 -816.058204 1.251969 BFGS: 12 15:31:32 -816.348334 0.941965 BFGS: 13 15:31:32 -816.510323 0.496296 BFGS: 14 15:31:33 -816.557138 0.422605 BFGS: 15 15:31:34 -816.632777 0.244630 BFGS: 16 15:31:34 -816.655659 0.235776 BFGS: 17 15:31:35 -816.687957 0.225140 BFGS: 18 15:31:36 -816.704977 0.224494 BFGS: 19 15:31:36 -816.731984 0.229848 BFGS: 20 15:31:36 -816.762051 0.239381 BFGS: 21 15:31:37 -816.797612 0.256471 BFGS: 22 15:31:38 -816.832055 0.273240 BFGS: 23 15:31:39 -816.866405 0.282737 BFGS: 24 15:31:39 -816.901189 0.290852 BFGS: 25 15:31:40 -816.934774 0.297277 BFGS: 26 15:31:41 -816.967420 0.301569 BFGS: 27 15:31:41 -816.997834 0.304856 BFGS: 28 15:31:42 -817.025917 0.306921 BFGS: 29 15:31:42 -817.051832 0.308284 BFGS: 30 15:31:43 -817.076411 0.309259 BFGS: 31 15:31:43 -817.100214 0.310695 BFGS: 32 15:31:44 -817.123493 0.312503 BFGS: 33 15:31:45 -817.146787 0.314341 BFGS: 34 15:31:45 -817.170465 0.316302 BFGS: 35 15:31:46 -817.194475 0.318280 BFGS: 36 15:31:46 -817.218732 0.320270 BFGS: 37 15:31:47 -817.243153 0.322436 BFGS: 38 15:31:48 -817.267712 0.324997 BFGS: 39 15:31:48 -817.292129 0.327467 BFGS: 40 15:31:49 -817.316570 0.329659 BFGS: 41 15:31:50 -817.340936 0.331741 BFGS: 42 15:31:51 -817.365168 0.333980 BFGS: 43 15:31:51 -817.389027 0.336301 BFGS: 44 15:31:52 -817.412486 0.338661 BFGS: 45 15:31:53 -817.435483 0.341045 BFGS: 46 15:31:53 -817.457968 0.343473 BFGS: 47 15:31:54 -817.479959 0.346012 BFGS: 48 15:31:55 -817.501447 0.348357 BFGS: 49 15:31:55 -817.522567 0.350652 BFGS: 50 15:31:56 -817.543249 0.352913 BFGS: 51 15:31:56 -817.563577 0.354903 BFGS: 52 15:31:57 -817.583674 0.356718 BFGS: 53 15:31:58 -817.603487 0.358326 BFGS: 54 15:31:58 -817.623052 0.360178 BFGS: 55 15:31:59 -817.642236 0.362139 BFGS: 56 15:31:59 -817.661162 0.364195 BFGS: 57 15:32:00 -817.679855 0.366229 BFGS: 58 15:32:01 -817.698351 0.368169 BFGS: 59 15:32:02 -817.716743 0.369936 BFGS: 60 15:32:02 -817.735082 0.371651 BFGS: 61 15:32:03 -817.753321 0.373374 BFGS: 62 15:32:04 -817.771454 0.375081 BFGS: 63 15:32:04 -817.789458 0.376796 BFGS: 64 15:32:04 -817.807343 0.378510 BFGS: 65 15:32:05 -817.825143 0.380228 BFGS: 66 15:32:06 -817.842905 0.381933 BFGS: 67 15:32:06 -817.862191 0.382851 BFGS: 68 15:32:07 -817.884822 0.381749 BFGS: 69 15:32:08 -817.906592 0.381224 BFGS: 70 15:32:08 -817.930872 0.379999 BFGS: 71 15:32:09 -817.954350 0.379224 BFGS: 72 15:32:09 -817.979551 0.377990 BFGS: 73 15:32:09 -818.004489 0.376926 BFGS: 74 15:32:10 -818.030548 0.375567 BFGS: 75 15:32:10 -818.056742 0.374347 BFGS: 76 15:32:11 -818.083800 0.373059 BFGS: 77 15:32:12 -818.111321 0.371647 BFGS: 78 15:32:12 -818.139801 0.370157 BFGS: 79 15:32:13 -818.168924 0.368798 BFGS: 80 15:32:13 -818.199054 0.367185 BFGS: 81 15:32:14 -818.229844 0.365737 BFGS: 82 15:32:14 -818.261331 0.364295 BFGS: 83 15:32:15 -818.293328 0.362676 BFGS: 84 15:32:15 -818.325712 0.361060 BFGS: 85 15:32:16 -818.357712 0.359498 BFGS: 86 15:32:16 -818.390633 0.358170 BFGS: 87 15:32:17 -818.420970 0.356763 BFGS: 88 15:32:17 -818.458074 0.356482 BFGS: 89 15:32:18 -818.485370 0.355849 BFGS: 90 15:32:19 -818.517932 0.352923 BFGS: 91 15:32:19 -818.555421 0.353802 BFGS: 92 15:32:19 -818.585360 0.351896 BFGS: 93 15:32:20 -818.619861 0.349535 BFGS: 94 15:32:21 -818.653614 0.348576 BFGS: 95 15:32:22 -818.684262 0.346864 BFGS: 96 15:32:23 -818.714225 0.346252 BFGS: 97 15:32:23 -818.741236 0.344427 BFGS: 98 15:32:24 -818.768161 0.343843 BFGS: 99 15:32:25 -818.792839 0.341925 BFGS: 100 15:32:26 -818.818179 0.341476 BFGS: 101 15:32:26 -818.842819 0.339516 BFGS: 102 15:32:27 -818.871191 0.339716 BFGS: 103 15:32:28 -818.911003 0.338845 BFGS: 104 15:32:29 -818.976100 0.342907 BFGS: 105 15:32:29 -819.036814 0.353190 BFGS: 106 15:32:30 -819.083706 0.361495 BFGS: 107 15:32:31 -819.132086 0.371545 BFGS: 108 15:32:31 -819.182230 0.385314 BFGS: 109 15:32:32 -819.232309 0.449700 BFGS: 110 15:32:32 -819.275975 0.506284 BFGS: 111 15:32:33 -819.326772 0.504270 BFGS: 112 15:32:33 -819.398103 0.455928 BFGS: 113 15:32:34 -819.477486 0.408757 BFGS: 114 15:32:34 -819.553772 0.376706 BFGS: 115 15:32:35 -819.621702 0.355774 BFGS: 116 15:32:35 -819.680267 0.339358 BFGS: 117 15:32:36 -819.731859 0.338373 BFGS: 118 15:32:37 -819.780127 0.340698 BFGS: 119 15:32:38 -819.828201 0.345534 BFGS: 120 15:32:38 -819.875976 0.352002 BFGS: 121 15:32:39 -819.910773 0.355626 BFGS: 122 15:32:40 -819.937089 0.359122 BFGS: 123 15:32:41 -819.954831 0.358110 BFGS: 124 15:32:41 -819.976265 0.355977 BFGS: 125 15:32:42 -819.994908 0.352927 BFGS: 126 15:32:43 -820.012632 0.349483 BFGS: 127 15:32:43 -820.030062 0.345840 BFGS: 128 15:32:44 -820.047423 0.342214 BFGS: 129 15:32:44 -820.064775 0.338666 BFGS: 130 15:32:45 -820.082108 0.335281 BFGS: 131 15:32:46 -820.099393 0.331997 BFGS: 132 15:32:46 -820.116606 0.328877 BFGS: 133 15:32:47 -820.133718 0.325884 BFGS: 134 15:32:47 -820.150694 0.323023 BFGS: 135 15:32:48 -820.167514 0.320339 BFGS: 136 15:32:49 -820.184163 0.317776 BFGS: 137 15:32:49 -820.200627 0.315276 BFGS: 138 15:32:50 -820.216900 0.312953 BFGS: 139 15:32:50 -820.232966 0.310658 BFGS: 140 15:32:51 -820.248831 0.308394 BFGS: 141 15:32:51 -820.264493 0.306167 BFGS: 142 15:32:52 -820.279952 0.303980 BFGS: 143 15:32:53 -820.295207 0.301813 BFGS: 144 15:32:54 -820.310261 0.299661 BFGS: 145 15:32:54 -820.325117 0.297588 BFGS: 146 15:32:55 -820.339772 0.295541 BFGS: 147 15:32:56 -820.354236 0.293639 BFGS: 148 15:32:57 -820.368509 0.291693 BFGS: 149 15:32:57 -820.382602 0.289723 BFGS: 150 15:32:59 -820.396526 0.287791 BFGS: 151 15:32:59 -820.410289 0.285952 BFGS: 152 15:32:59 -820.423890 0.284119 BFGS: 153 15:33:00 -820.437338 0.282284 BFGS: 154 15:33:01 -820.450637 0.280409 BFGS: 155 15:33:01 -820.463793 0.278521 BFGS: 156 15:33:02 -820.476810 0.276667 BFGS: 157 15:33:02 -820.489694 0.274913 BFGS: 158 15:33:03 -820.502452 0.273183 BFGS: 159 15:33:03 -820.515089 0.271493 BFGS: 160 15:33:04 -820.527609 0.269924 BFGS: 161 15:33:04 -820.540004 0.268290 BFGS: 162 15:33:05 -820.552288 0.266624 BFGS: 163 15:33:05 -820.564467 0.264980 BFGS: 164 15:33:06 -820.576538 0.263338 BFGS: 165 15:33:07 -820.588506 0.261742 BFGS: 166 15:33:07 -820.600375 0.260272 BFGS: 167 15:33:08 -820.612150 0.258938 BFGS: 168 15:33:09 -820.623835 0.257619 BFGS: 169 15:33:10 -820.635435 0.256300 BFGS: 170 15:33:10 -820.646953 0.254985 BFGS: 171 15:33:11 -820.658391 0.253632 BFGS: 172 15:33:12 -820.669757 0.252267 BFGS: 173 15:33:12 -820.681052 0.250906 BFGS: 174 15:33:12 -820.692279 0.249702 BFGS: 175 15:33:13 -820.703421 0.248513 BFGS: 176 15:33:14 -820.714484 0.247268 BFGS: 177 15:33:14 -820.725479 0.245980 BFGS: 178 15:33:15 -820.736420 0.244708 BFGS: 179 15:33:15 -820.747298 0.243438 BFGS: 180 15:33:16 -820.758113 0.242225 BFGS: 181 15:33:17 -820.768870 0.241234 BFGS: 182 15:33:17 -820.779565 0.240110 BFGS: 183 15:33:18 -820.790218 0.239044 BFGS: 184 15:33:18 -820.800815 0.238105 BFGS: 185 15:33:19 -820.811350 0.237219 BFGS: 186 15:33:19 -820.821829 0.236309 BFGS: 187 15:33:19 -820.832262 0.236403 BFGS: 188 15:33:20 -820.842650 0.242159 BFGS: 189 15:33:21 -820.852988 0.247869 BFGS: 190 15:33:22 -820.863280 0.253538 BFGS: 191 15:33:22 -820.873502 0.259186 BFGS: 192 15:33:23 -820.883718 0.264823 BFGS: 193 15:33:24 -820.893902 0.270439 BFGS: 194 15:33:24 -820.904047 0.276033 BFGS: 195 15:33:25 -820.914144 0.281590 BFGS: 196 15:33:25 -820.924188 0.287112 BFGS: 197 15:33:25 -820.934182 0.292611 BFGS: 198 15:33:26 -820.944125 0.298074 BFGS: 199 15:33:27 -820.954009 0.303487 BFGS: 200 15:33:27 -820.963835 0.308854 BFGS: 201 15:33:28 -820.973602 0.314177 BFGS: 202 15:33:29 -820.983304 0.319480 BFGS: 203 15:33:29 -820.992938 0.324766 BFGS: 204 15:33:30 -821.002520 0.330015 BFGS: 205 15:33:30 -821.012027 0.335228 BFGS: 206 15:33:31 -821.021467 0.340358 BFGS: 207 15:33:31 -821.030839 0.345443 BFGS: 208 15:33:32 -821.040136 0.350458 BFGS: 209 15:33:33 -821.049363 0.355426 BFGS: 210 15:33:33 -821.058516 0.360345 BFGS: 211 15:33:34 -821.067599 0.365167 BFGS: 212 15:33:34 -821.076611 0.369981 BFGS: 213 15:33:35 -821.085570 0.374723 BFGS: 214 15:33:36 -821.094471 0.379392 BFGS: 215 15:33:37 -821.103310 0.384013 BFGS: 216 15:33:37 -821.112094 0.388565 BFGS: 217 15:33:38 -821.120827 0.393030 BFGS: 218 15:33:38 -821.129507 0.397397 BFGS: 219 15:33:39 -821.138130 0.401691 BFGS: 220 15:33:39 -821.146702 0.405930 BFGS: 221 15:33:40 -821.155225 0.410087 BFGS: 222 15:33:40 -821.163702 0.414158 BFGS: 223 15:33:41 -821.172131 0.418260 BFGS: 224 15:33:42 -821.180524 0.422278 BFGS: 225 15:33:42 -821.188881 0.426204 BFGS: 226 15:33:43 -821.197195 0.430034 BFGS: 227 15:33:43 -821.205469 0.433763 BFGS: 228 15:33:44 -821.213714 0.437374 BFGS: 229 15:33:45 -821.221933 0.440865 BFGS: 230 15:33:45 -821.230133 0.444228 BFGS: 231 15:33:46 -821.238315 0.447496 BFGS: 232 15:33:47 -821.246458 0.450659 BFGS: 233 15:33:48 -821.254609 0.453655 BFGS: 234 15:33:48 -821.262765 0.456494 BFGS: 235 15:33:48 -821.270930 0.459146 BFGS: 236 15:33:49 -821.279102 0.461624 BFGS: 237 15:33:49 -821.287284 0.463929 BFGS: 238 15:33:50 -821.295490 0.466028 BFGS: 239 15:33:51 -821.303705 0.467947 BFGS: 240 15:33:51 -821.311945 0.469673 BFGS: 241 15:33:52 -821.320215 0.471204 BFGS: 242 15:33:53 -821.328526 0.472510 BFGS: 243 15:33:53 -821.336887 0.473610 BFGS: 244 15:33:54 -821.345277 0.474490 BFGS: 245 15:33:55 -821.353706 0.475155 BFGS: 246 15:33:55 -821.362192 0.475598 BFGS: 247 15:33:56 -821.370752 0.475786 BFGS: 248 15:33:57 -821.379396 0.475714 BFGS: 249 15:33:57 -821.388136 0.475361 BFGS: 250 15:33:58 -821.397016 0.474665 BFGS: 251 15:33:59 -821.406051 0.473624 BFGS: 252 15:34:00 -821.415219 0.472246 BFGS: 253 15:34:00 -821.424549 0.470517 BFGS: 254 15:34:01 -821.434093 0.468374 BFGS: 255 15:34:02 -821.443896 0.465772 BFGS: 256 15:34:02 -821.454015 0.462653 BFGS: 257 15:34:03 -821.464518 0.458963 BFGS: 258 15:34:04 -821.475476 0.454649 BFGS: 259 15:34:04 -821.487021 0.449540 BFGS: 260 15:34:05 -821.499272 0.443519 BFGS: 261 15:34:05 -821.512372 0.436436 BFGS: 262 15:34:06 -821.526500 0.428015 BFGS: 263 15:34:07 -821.541864 0.417869 BFGS: 264 15:34:07 -821.557635 0.406322 BFGS: 265 15:34:08 -821.572623 0.394487 BFGS: 266 15:34:09 -821.587025 0.382555 BFGS: 267 15:34:10 -821.600994 0.370459 BFGS: 268 15:34:10 -821.614642 0.358178 BFGS: 269 15:34:11 -821.628049 0.345717 BFGS: 270 15:34:11 -821.641271 0.333086 BFGS: 271 15:34:12 -821.654351 0.320410 BFGS: 272 15:34:13 -821.667315 0.307681 BFGS: 273 15:34:13 -821.680182 0.294873 BFGS: 274 15:34:14 -821.692962 0.282004 BFGS: 275 15:34:14 -821.705661 0.269065 BFGS: 276 15:34:15 -821.718279 0.256073 BFGS: 277 15:34:15 -821.730817 0.243057 BFGS: 278 15:34:16 -821.743272 0.230023 BFGS: 279 15:34:16 -821.755640 0.217021 BFGS: 280 15:34:17 -821.767923 0.204217 BFGS: 281 15:34:17 -821.780110 0.191439 BFGS: 282 15:34:18 -821.792191 0.178692 BFGS: 283 15:34:19 -821.804159 0.165941 BFGS: 284 15:34:19 -821.816010 0.153235 BFGS: 285 15:34:20 -821.827738 0.140592 BFGS: 286 15:34:20 -821.839331 0.127997 BFGS: 287 15:34:21 -821.850785 0.115559 BFGS: 288 15:34:21 -821.862095 0.114715 BFGS: 289 15:34:22 -821.873250 0.116688 BFGS: 290 15:34:22 -821.884248 0.118518 BFGS: 291 15:34:23 -821.895085 0.120168 BFGS: 292 15:34:23 -821.905759 0.121609 BFGS: 293 15:34:24 -821.916276 0.122748 BFGS: 294 15:34:24 -821.926631 0.123619 BFGS: 295 15:34:25 -821.936821 0.124246 BFGS: 296 15:34:25 -821.946852 0.124470 BFGS: 297 15:34:26 -821.956732 0.124214 BFGS: 298 15:34:26 -821.966472 0.123456 BFGS: 299 15:34:27 -821.976092 0.122107 BFGS: 300 15:34:27 -821.985625 0.119823 BFGS: 301 15:34:28 -821.995141 0.116858 BFGS: 302 15:34:29 -822.003827 0.113048 BFGS: 303 15:34:29 -822.011424 0.108568 BFGS: 304 15:34:30 -822.018296 0.103565 BFGS: 305 15:34:31 -822.024693 0.098082 BFGS: 306 15:34:32 -822.030792 0.092168 BFGS: 307 15:34:32 -822.036718 0.085791 BFGS: 308 15:34:33 -822.042553 0.081994 BFGS: 309 15:34:34 -822.048354 0.080027 BFGS: 310 15:34:34 -822.054155 0.077496 BFGS: 311 15:34:35 -822.059973 0.074368 BFGS: 312 15:34:36 -822.065811 0.070613 BFGS: 313 15:34:36 -822.071676 0.071274 BFGS: 314 15:34:37 -822.077583 0.071860 BFGS: 315 15:34:38 -822.083582 0.071033 BFGS: 316 15:34:38 -822.089824 0.068143 BFGS: 317 15:34:39 -822.096706 0.066207 BFGS: 318 15:34:39 -822.104540 0.071110 BFGS: 319 15:34:40 -822.112844 0.079340 BFGS: 320 15:34:40 -822.125914 0.088022 BFGS: 321 15:34:41 -822.133736 0.089406 BFGS: 322 15:34:42 -822.140097 0.088783 BFGS: 323 15:34:42 -822.145740 0.087432 BFGS: 324 15:34:43 -822.150931 0.085806 BFGS: 325 15:34:44 -822.155805 0.084051 BFGS: 326 15:34:45 -822.160449 0.082204 BFGS: 327 15:34:46 -822.164916 0.080289 BFGS: 328 15:34:47 -822.169236 0.078320 BFGS: 329 15:34:48 -822.173435 0.076280 BFGS: 330 15:34:48 -822.177539 0.074596 BFGS: 331 15:34:49 -822.181585 0.072949 BFGS: 332 15:34:49 -822.185598 0.071096 BFGS: 333 15:34:50 -822.189602 0.069066 BFGS: 334 15:34:50 -822.193621 0.066878 BFGS: 335 15:34:50 -822.197694 0.064471 BFGS: 336 15:34:51 -822.201862 0.064088 BFGS: 337 15:34:51 -822.206176 0.067516 BFGS: 338 15:34:51 -822.210672 0.069929 BFGS: 339 15:34:52 -822.215380 0.074070 BFGS: 340 15:34:52 -822.220397 0.086460 BFGS: 341 15:34:52 -822.225907 0.101393 BFGS: 342 15:34:53 -822.231313 0.117646 BFGS: 343 15:34:53 -822.235974 0.133219 BFGS: 344 15:34:54 -822.240188 0.148403 BFGS: 345 15:34:55 -822.244115 0.163856 BFGS: 346 15:34:55 -822.248182 0.179682 BFGS: 347 15:34:55 -822.250540 0.184169 BFGS: 348 15:34:56 -822.252414 0.183248 BFGS: 349 15:34:56 -822.254093 0.179155 BFGS: 350 15:34:56 -822.255608 0.172592 BFGS: 351 15:34:57 -822.257029 0.163515 BFGS: 352 15:34:57 -822.258272 0.155230 BFGS: 353 15:34:57 -822.260144 0.147452 BFGS: 354 15:34:58 -822.263955 0.140954 BFGS: 355 15:34:58 -822.266672 0.141645 BFGS: 356 15:34:58 -822.269387 0.144433 BFGS: 357 15:34:59 -822.272287 0.147961 BFGS: 358 15:34:59 -822.275445 0.151854 BFGS: 359 15:34:59 -822.278898 0.155847 BFGS: 360 15:35:00 -822.282674 0.159871 BFGS: 361 15:35:00 -822.286755 0.163970 BFGS: 362 15:35:00 -822.291171 0.167757 BFGS: 363 15:35:01 -822.295962 0.171159 BFGS: 364 15:35:01 -822.301136 0.174188 BFGS: 365 15:35:01 -822.306694 0.176788 BFGS: 366 15:35:02 -822.312569 0.178945 BFGS: 367 15:35:02 -822.318753 0.180671 BFGS: 368 15:35:02 -822.325243 0.182002 BFGS: 369 15:35:03 -822.332039 0.182971 BFGS: 370 15:35:03 -822.339095 0.183570 BFGS: 371 15:35:04 -822.346397 0.183799 BFGS: 372 15:35:05 -822.353953 0.183662 BFGS: 373 15:35:06 -822.361764 0.183179 BFGS: 374 15:35:06 -822.369829 0.182357 BFGS: 375 15:35:07 -822.378164 0.181200 BFGS: 376 15:35:07 -822.386784 0.179730 BFGS: 377 15:35:08 -822.395684 0.178150 BFGS: 378 15:35:08 -822.404830 0.176191 BFGS: 379 15:35:09 -822.414214 0.173922 BFGS: 380 15:35:09 -822.423833 0.171326 BFGS: 381 15:35:10 -822.433613 0.168488 BFGS: 382 15:35:10 -822.443399 0.165557 BFGS: 383 15:35:11 -822.453229 0.162438 BFGS: 384 15:35:11 -822.463047 0.159258 BFGS: 385 15:35:11 -822.472865 0.155922 BFGS: 386 15:35:12 -822.482701 0.152443 BFGS: 387 15:35:13 -822.492544 0.148799 BFGS: 388 15:35:13 -822.502401 0.145039 BFGS: 389 15:35:14 -822.512263 0.141185 BFGS: 390 15:35:15 -822.522119 0.137245 BFGS: 391 15:35:15 -822.531970 0.133078 BFGS: 392 15:35:16 -822.541814 0.128793 BFGS: 393 15:35:17 -822.551628 0.124451 BFGS: 394 15:35:17 -822.561409 0.120098 BFGS: 395 15:35:18 -822.571152 0.115696 BFGS: 396 15:35:18 -822.580833 0.112965 BFGS: 397 15:35:18 -822.590427 0.111071 BFGS: 398 15:35:19 -822.599914 0.108963 BFGS: 399 15:35:20 -822.609268 0.106637 BFGS: 400 15:35:20 -822.618462 0.104093 BFGS: 401 15:35:21 -822.627471 0.101334 BFGS: 402 15:35:21 -822.636271 0.098358 BFGS: 403 15:35:22 -822.644833 0.095157 BFGS: 404 15:35:22 -822.653131 0.091729 BFGS: 405 15:35:23 -822.661136 0.088059 BFGS: 406 15:35:23 -822.668819 0.084145 BFGS: 407 15:35:23 -822.676149 0.079973 BFGS: 408 15:35:24 -822.683096 0.075539 BFGS: 409 15:35:25 -822.689614 0.070801 BFGS: 410 15:35:25 -822.695669 0.065775 BFGS: 411 15:35:26 -822.701232 0.060460 BFGS: 412 15:35:26 -822.706283 0.054837 BFGS: 413 15:35:27 -822.710772 0.049069 BFGS: 414 15:35:27 -822.714684 0.042986 BFGS: 415 15:35:27 -822.717983 0.036523 BFGS: 416 15:35:28 -822.720595 0.029765 BFGS: 417 15:35:29 -822.722491 0.024653 BFGS: 418 15:35:29 -822.723640 0.018496 BFGS: 419 15:35:30 -822.724002 0.017477 BFGS: 420 15:35:30 -822.724124 0.017401 BFGS: 421 15:35:31 -822.724417 0.018445 BFGS: 422 15:35:32 -822.724488 0.019174 BFGS: 423 15:35:32 -822.724507 0.020001 BFGS: 424 15:35:33 -822.724514 0.019997 BFGS: 425 15:35:34 -822.724526 0.020044 BFGS: 426 15:35:34 -822.724537 0.020177 BFGS: 427 15:35:35 -822.724544 0.020350 BFGS: 428 15:35:35 -822.724549 0.020456 BFGS: 429 15:35:36 -822.724552 0.020505 BFGS: 430 15:35:36 -822.724555 0.020531 BFGS: 431 15:35:37 -822.724559 0.020488 BFGS: 432 15:35:37 -822.724562 0.020452 BFGS: 433 15:35:38 -822.724564 0.020398 BFGS: 434 15:35:38 -822.724566 0.020404 BFGS: 435 15:35:39 -822.724567 0.020394 BFGS: 436 15:35:39 -822.724568 0.020432 BFGS: 437 15:35:40 -822.724569 0.020432 BFGS: 438 15:35:40 -822.724572 0.020429 BFGS: 439 15:35:41 -822.724577 0.020326 BFGS: 440 15:35:41 -822.724588 0.020055 BFGS: 441 15:35:42 -822.724607 0.019448 BFGS: 442 15:35:43 -822.724640 0.018396 BFGS: 443 15:35:43 -822.724695 0.016772 BFGS: 444 15:35:44 -822.724788 0.018127 BFGS: 445 15:35:45 -822.724946 0.017745 BFGS: 446 15:35:45 -822.725145 0.014229 BFGS: 447 15:35:46 -822.725351 0.014638 BFGS: 448 15:35:46 -822.725551 0.013642 BFGS: 449 15:35:47 -822.725717 0.010261 BFGS: 450 15:35:48 -822.725813 0.006761 BFGS: 451 15:35:48 -822.725840 0.004292 BFGS: 452 15:35:49 -822.725861 0.002124 BFGS: 453 15:35:49 -822.725865 0.001589 BFGS: 454 15:35:50 -822.725866 0.001053 BFGS: 455 15:35:50 -822.725867 0.000540 BFGS: 456 15:35:51 -822.725867 0.000209 BFGS: 457 15:35:51 -822.725867 0.000124 BFGS: 458 15:35:52 -822.725867 0.000074 BFGS: 459 15:35:53 -822.725867 0.000042 BFGS: 460 15:35:53 -822.725867 0.000030 BFGS: 461 15:35:54 -822.725867 0.000017 BFGS: 462 15:35:54 -822.725867 0.000016 BFGS: 463 15:35:55 -822.725867 0.000008 BFGS: 464 15:35:55 -822.725867 0.000004 BFGS: 465 15:35:56 -822.725867 0.000002 BFGS: 466 15:35:56 -822.725867 0.000001 BFGS: 467 15:35:56 -822.725867 0.000001 BFGS: 468 15:35:57 -822.725867 0.000001 BFGS: 469 15:35:58 -822.725867 0.000001 BFGS: 470 15:35:58 -822.725867 0.000000 BFGS: 471 15:35:58 -822.725867 0.000000 BFGS: 472 15:35:59 -822.725867 0.000000 BFGS: 473 15:35:59 -822.725867 0.000000 BFGS: 474 15:36:00 -822.725867 0.000000 BFGS: 475 15:36:01 -822.725867 0.000000 BFGS: 476 15:36:01 -822.725867 0.000000 BFGS: 477 15:36:02 -822.725867 0.000000 BFGS: 478 15:36:03 -822.725867 0.000000 Minimization converged after 478 steps. Maximum force component: 7.471619322690145e-09 eV/Angstrom Maximum stress component: 8.654428395045665e-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 = [[4.78762672e-01 0.00000000e+00 7.43542492e-01] [5.21237328e-01 2.54834412e-34 2.56457508e-01] [9.78762672e-01 5.00000000e-01 7.43542492e-01] [2.12373284e-02 5.00000000e-01 2.56457508e-01] [1.78357076e-01 0.00000000e+00 2.49475707e-01] [8.21642924e-01 0.00000000e+00 7.50524293e-01] [6.78357076e-01 5.00000000e-01 2.49475707e-01] [3.21642924e-01 5.00000000e-01 7.50524293e-01] [9.68299097e-01 0.00000000e+00 7.77300915e-01] [3.17009032e-02 0.00000000e+00 2.22699085e-01] [4.68299097e-01 5.00000000e-01 7.77300915e-01] [5.31700903e-01 5.00000000e-01 2.22699085e-01] [3.27404696e-01 9.17403882e-35 1.42034501e-01] [6.72595304e-01 0.00000000e+00 8.57965499e-01] [8.27404696e-01 5.00000000e-01 1.42034501e-01] [1.72595304e-01 5.00000000e-01 8.57965499e-01] [9.89406269e-02 6.89862464e-02 6.55294663e-01] [9.01059373e-01 6.89862464e-02 3.44705337e-01] [5.98940627e-01 5.68986246e-01 6.55294663e-01] [4.01059373e-01 5.68986246e-01 3.44705337e-01] [9.01059373e-01 9.31013754e-01 3.44705337e-01] [9.89406269e-02 9.31013754e-01 6.55294663e-01] [4.01059373e-01 4.31013754e-01 3.44705337e-01] [5.98940627e-01 4.31013754e-01 6.55294663e-01] [1.82383734e-01 8.58024645e-01 2.03767448e-01] [8.17616266e-01 8.58024645e-01 7.96232552e-01] [6.82383734e-01 3.58024645e-01 2.03767448e-01] [3.17616266e-01 3.58024645e-01 7.96232552e-01] [8.17616266e-01 1.41975355e-01 7.96232552e-01] [1.82383734e-01 1.41975355e-01 2.03767448e-01] [3.17616266e-01 6.41975355e-01 7.96232552e-01] [6.82383734e-01 6.41975355e-01 2.03767448e-01] [2.57162117e-01 2.28171029e-01 7.72477771e-01] [7.42837883e-01 2.28171029e-01 2.27522229e-01] [7.57162117e-01 7.28171029e-01 7.72477771e-01] [2.42837883e-01 7.28171029e-01 2.27522229e-01] [7.42837883e-01 7.71828971e-01 2.27522229e-01] [2.57162117e-01 7.71828971e-01 7.72477771e-01] [2.42837883e-01 2.71828971e-01 2.27522229e-01] [7.57162117e-01 2.71828971e-01 7.72477771e-01] [3.90504143e-01 6.88251649e-02 4.57460316e-01] [6.09495857e-01 6.88251649e-02 5.42539684e-01] [8.90504143e-01 5.68825165e-01 4.57460316e-01] [1.09495857e-01 5.68825165e-01 5.42539684e-01] [6.09495857e-01 9.31174835e-01 5.42539684e-01] [3.90504143e-01 9.31174835e-01 4.57460316e-01] [1.09495857e-01 4.31174835e-01 5.42539684e-01] [8.90504143e-01 4.31174835e-01 4.57460316e-01] [3.20647415e-01 1.43819808e-01 1.10778242e-01] [6.79352585e-01 1.43819808e-01 8.89221758e-01] [8.20647415e-01 6.43819808e-01 1.10778242e-01] [1.79352585e-01 6.43819808e-01 8.89221758e-01] [6.79352585e-01 8.56180192e-01 8.89221758e-01] [3.20647415e-01 8.56180192e-01 1.10778242e-01] [1.79352585e-01 3.56180192e-01 8.89221758e-01] [8.20647415e-01 3.56180192e-01 1.10778242e-01] [2.45812025e-01 9.22801843e-01 5.35598200e-01] [7.54187975e-01 9.22801843e-01 4.64401800e-01] [7.45812025e-01 4.22801843e-01 5.35598200e-01] [2.54187975e-01 4.22801843e-01 4.64401800e-01] [7.54187975e-01 7.71981569e-02 4.64401800e-01] [2.45812025e-01 7.71981569e-02 5.35598200e-01] [2.54187975e-01 5.77198157e-01 4.64401800e-01] [7.45812025e-01 5.77198157e-01 5.35598200e-01] [4.36327946e-01 8.15470117e-35 4.82015502e-01] [5.63672054e-01 0.00000000e+00 5.17984498e-01] [9.36327946e-01 5.00000000e-01 4.82015502e-01] [6.36720541e-02 5.00000000e-01 5.17984498e-01] [5.13926503e-02 0.00000000e+00 7.13785581e-01] [9.48607350e-01 0.00000000e+00 2.86214419e-01] [5.51392650e-01 5.00000000e-01 7.13785581e-01] [4.48607350e-01 5.00000000e-01 2.86214419e-01] [1.73263593e-01 7.55375166e-02 4.16912770e-01] [8.26736407e-01 7.55375166e-02 5.83087230e-01] [6.73263593e-01 5.75537517e-01 4.16912770e-01] [3.26736407e-01 5.75537517e-01 5.83087230e-01] [8.26736407e-01 9.24462483e-01 5.83087230e-01] [1.73263593e-01 9.24462483e-01 4.16912770e-01] [3.26736407e-01 4.24462483e-01 5.83087230e-01] [6.73263593e-01 4.24462483e-01 4.16912770e-01] [2.52159634e-01 1.87931091e-01 8.48928726e-02] [7.47840366e-01 1.87931091e-01 9.15107127e-01] [7.52159634e-01 6.87931091e-01 8.48928726e-02] [2.47840366e-01 6.87931091e-01 9.15107127e-01] [7.47840366e-01 8.12068909e-01 9.15107127e-01] [2.52159634e-01 8.12068909e-01 8.48928726e-02] [2.47840366e-01 3.12068909e-01 9.15107127e-01] [7.52159634e-01 3.12068909e-01 8.48928726e-02] [3.24512673e-01 9.24038797e-01 3.09644185e-01] [6.75487327e-01 9.24038797e-01 6.90355815e-01] [8.24512673e-01 4.24038797e-01 3.09644185e-01] [1.75487327e-01 4.24038797e-01 6.90355815e-01] [6.75487327e-01 7.59612027e-02 6.90355815e-01] [3.24512673e-01 7.59612027e-02 3.09644185e-01] [1.75487327e-01 5.75961203e-01 6.90355815e-01] [8.24512673e-01 5.75961203e-01 3.09644185e-01]] cellpar = Cell([[19.26430649411969, 6.0515719078832e-18, 0.9876465161495672], [6.5262784623088586e-18, 18.89393520491309, -2.5141582306785068e-17], [0.9053644886169849, -5.863060036171229e-18, 4.632656110584819]]) forces = [[ 2.90286935e-09 8.02469365e-27 -5.15752810e-09] [-2.90286935e-09 -8.02472276e-27 5.15752810e-09] [ 2.90286935e-09 8.02460632e-27 -5.15752810e-09] [-2.90286935e-09 -8.02460632e-27 5.15752810e-09] [ 4.68025280e-09 -3.53847539e-27 3.97627963e-09] [-4.68025280e-09 3.53800962e-27 -3.97627963e-09] [ 4.68025280e-09 -3.53800962e-27 3.97627963e-09] [-4.68025280e-09 3.53800962e-27 -3.97627963e-09] [-1.41688174e-09 -6.25989180e-27 4.26541851e-09] [ 1.41688174e-09 6.25989180e-27 -4.26541851e-09] [-1.41688174e-09 -6.25989180e-27 4.26541851e-09] [ 1.41688174e-09 6.25989180e-27 -4.26541851e-09] [-7.47161932e-09 -8.54267349e-29 -2.07034130e-09] [ 7.47161932e-09 8.54267349e-29 2.07034130e-09] [-7.47161932e-09 -8.54267349e-29 -2.07034130e-09] [ 7.47161932e-09 8.54267349e-29 2.07034130e-09] [ 1.08465636e-09 5.05999849e-09 -3.39483514e-09] [-1.08465636e-09 5.05999849e-09 3.39483514e-09] [ 1.08465636e-09 5.05999849e-09 -3.39483514e-09] [-1.08465636e-09 5.05999849e-09 3.39483514e-09] [-1.08465636e-09 -5.05999849e-09 3.39483514e-09] [ 1.08465636e-09 -5.05999849e-09 -3.39483514e-09] [-1.08465636e-09 -5.05999849e-09 3.39483514e-09] [ 1.08465636e-09 -5.05999849e-09 -3.39483514e-09] [-2.14231216e-09 -2.06759926e-09 3.19031511e-09] [ 2.14231216e-09 -2.06759926e-09 -3.19031511e-09] [-2.14231216e-09 -2.06759926e-09 3.19031511e-09] [ 2.14231216e-09 -2.06759926e-09 -3.19031511e-09] [ 2.14231216e-09 2.06759926e-09 -3.19031511e-09] [-2.14231216e-09 2.06759926e-09 3.19031511e-09] [ 2.14231216e-09 2.06759926e-09 -3.19031511e-09] [-2.14231216e-09 2.06759926e-09 3.19031511e-09] [-1.19930278e-09 5.80355918e-09 -1.70307431e-09] [ 1.19930278e-09 5.80355918e-09 1.70307431e-09] [-1.19930278e-09 5.80355918e-09 -1.70307431e-09] [ 1.19930278e-09 5.80355918e-09 1.70307431e-09] [ 1.19930278e-09 -5.80355918e-09 1.70307431e-09] [-1.19930278e-09 -5.80355918e-09 -1.70307431e-09] [ 1.19930278e-09 -5.80355918e-09 1.70307431e-09] [-1.19930278e-09 -5.80355918e-09 -1.70307431e-09] [-2.97759973e-09 -2.10805621e-09 4.47709483e-09] [ 2.97759973e-09 -2.10805621e-09 -4.47709483e-09] [-2.97759973e-09 -2.10805621e-09 4.47709483e-09] [ 2.97759973e-09 -2.10805621e-09 -4.47709483e-09] [ 2.97759973e-09 2.10805621e-09 -4.47709483e-09] [-2.97759973e-09 2.10805621e-09 4.47709483e-09] [ 2.97759973e-09 2.10805621e-09 -4.47709483e-09] [-2.97759973e-09 2.10805621e-09 4.47709483e-09] [ 3.02196752e-09 4.24442408e-09 2.48244502e-09] [-3.02196752e-09 4.24442408e-09 -2.48244502e-09] [ 3.02196752e-09 4.24442408e-09 2.48244502e-09] [-3.02196752e-09 4.24442408e-09 -2.48244502e-09] [-3.02196752e-09 -4.24442408e-09 -2.48244502e-09] [ 3.02196752e-09 -4.24442408e-09 2.48244502e-09] [-3.02196752e-09 -4.24442408e-09 -2.48244502e-09] [ 3.02196752e-09 -4.24442408e-09 2.48244502e-09] [ 2.40579605e-09 5.34520614e-10 -2.91126816e-09] [-2.40579605e-09 5.34520614e-10 2.91126816e-09] [ 2.40579605e-09 5.34520614e-10 -2.91126816e-09] [-2.40579605e-09 5.34520614e-10 2.91126816e-09] [-2.40579605e-09 -5.34520614e-10 2.91126816e-09] [ 2.40579605e-09 -5.34520614e-10 -2.91126816e-09] [-2.40579605e-09 -5.34520614e-10 2.91126816e-09] [ 2.40579605e-09 -5.34520614e-10 -2.91126816e-09] [ 2.92646881e-09 8.95758954e-27 -5.84682797e-09] [-2.92646881e-09 -8.95758954e-27 5.84682797e-09] [ 2.92646881e-09 8.95758954e-27 -5.84682797e-09] [-2.92646881e-09 -8.95758954e-27 5.84682797e-09] [-1.40090942e-09 -2.73714944e-27 1.64188283e-09] [ 1.40090942e-09 2.73714944e-27 -1.64188283e-09] [-1.40090942e-09 -2.73714944e-27 1.64188283e-09] [ 1.40090942e-09 2.73714944e-27 -1.64188283e-09] [ 3.76582357e-09 -3.13477765e-10 -2.97497458e-10] [-3.76582357e-09 -3.13477765e-10 2.97497458e-10] [ 3.76582357e-09 -3.13477765e-10 -2.97497458e-10] [-3.76582357e-09 -3.13477765e-10 2.97497458e-10] [-3.76582357e-09 3.13477765e-10 2.97497458e-10] [ 3.76582357e-09 3.13477765e-10 -2.97497458e-10] [-3.76582357e-09 3.13477765e-10 2.97497458e-10] [ 3.76582357e-09 3.13477765e-10 -2.97497458e-10] [-4.27116876e-10 -1.93067101e-10 -4.44741776e-09] [ 4.27116876e-10 -1.93067101e-10 4.44741776e-09] [-4.27116876e-10 -1.93067101e-10 -4.44741776e-09] [ 4.27116876e-10 -1.93067101e-10 4.44741776e-09] [ 4.27116876e-10 1.93067101e-10 4.44741776e-09] [-4.27116876e-10 1.93067101e-10 -4.44741776e-09] [ 4.27116876e-10 1.93067101e-10 4.44741776e-09] [-4.27116876e-10 1.93067101e-10 -4.44741776e-09] [-1.64201566e-09 1.32631685e-09 -1.95578299e-09] [ 1.64201566e-09 1.32631685e-09 1.95578299e-09] [-1.64201566e-09 1.32631685e-09 -1.95578299e-09] [ 1.64201566e-09 1.32631685e-09 1.95578299e-09] [ 1.64201566e-09 -1.32631685e-09 1.95578299e-09] [-1.64201566e-09 -1.32631685e-09 -1.95578299e-09] [ 1.64201566e-09 -1.32631685e-09 1.95578299e-09] [-1.64201566e-09 -1.32631685e-09 -1.95578299e-09]] stress = [-8.65442840e-11 -7.61352464e-11 -1.17905304e-11 -2.50466395e-31 8.62016246e-12 4.32761270e-30] energy per atom = -8.570061112611748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0