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 14:54:12 -805.554791 4.349010 BFGS: 1 14:54:13 -812.889964 1.803619 BFGS: 2 14:54:13 -814.415333 0.728501 BFGS: 3 14:54:13 -814.554523 0.719349 BFGS: 4 14:54:13 -814.659437 0.640043 BFGS: 5 14:54:13 -814.782088 0.527678 BFGS: 6 14:54:14 -814.929995 0.484100 BFGS: 7 14:54:14 -815.078480 0.537628 BFGS: 8 14:54:14 -815.232246 0.821923 BFGS: 9 14:54:14 -815.438562 1.101370 BFGS: 10 14:54:14 -815.721657 1.238706 BFGS: 11 14:54:15 -816.058204 1.251969 BFGS: 12 14:54:15 -816.348334 0.941965 BFGS: 13 14:54:15 -816.510323 0.496296 BFGS: 14 14:54:15 -816.557138 0.422605 BFGS: 15 14:54:15 -816.632777 0.244630 BFGS: 16 14:54:16 -816.655659 0.235776 BFGS: 17 14:54:16 -816.687957 0.225140 BFGS: 18 14:54:16 -816.704977 0.224494 BFGS: 19 14:54:16 -816.731984 0.229848 BFGS: 20 14:54:16 -816.762051 0.239381 BFGS: 21 14:54:16 -816.797612 0.256471 BFGS: 22 14:54:17 -816.832055 0.273240 BFGS: 23 14:54:17 -816.866405 0.282737 BFGS: 24 14:54:17 -816.901189 0.290852 BFGS: 25 14:54:17 -816.934774 0.297277 BFGS: 26 14:54:17 -816.967420 0.301569 BFGS: 27 14:54:17 -816.997834 0.304856 BFGS: 28 14:54:18 -817.025917 0.306921 BFGS: 29 14:54:18 -817.051832 0.308284 BFGS: 30 14:54:18 -817.076411 0.309259 BFGS: 31 14:54:18 -817.100214 0.310695 BFGS: 32 14:54:18 -817.123493 0.312503 BFGS: 33 14:54:18 -817.146787 0.314341 BFGS: 34 14:54:18 -817.170465 0.316302 BFGS: 35 14:54:19 -817.194475 0.318280 BFGS: 36 14:54:19 -817.218732 0.320270 BFGS: 37 14:54:19 -817.243153 0.322436 BFGS: 38 14:54:19 -817.267712 0.324997 BFGS: 39 14:54:20 -817.292129 0.327467 BFGS: 40 14:54:20 -817.316570 0.329659 BFGS: 41 14:54:20 -817.340936 0.331741 BFGS: 42 14:54:21 -817.365168 0.333980 BFGS: 43 14:54:21 -817.389027 0.336301 BFGS: 44 14:54:21 -817.412486 0.338661 BFGS: 45 14:54:22 -817.435483 0.341045 BFGS: 46 14:54:22 -817.457968 0.343473 BFGS: 47 14:54:22 -817.479959 0.346012 BFGS: 48 14:54:23 -817.501447 0.348357 BFGS: 49 14:54:23 -817.522567 0.350652 BFGS: 50 14:54:23 -817.543249 0.352913 BFGS: 51 14:54:23 -817.563577 0.354903 BFGS: 52 14:54:24 -817.583674 0.356718 BFGS: 53 14:54:24 -817.603487 0.358326 BFGS: 54 14:54:24 -817.623052 0.360178 BFGS: 55 14:54:24 -817.642236 0.362139 BFGS: 56 14:54:24 -817.661162 0.364195 BFGS: 57 14:54:25 -817.679855 0.366229 BFGS: 58 14:54:25 -817.698351 0.368169 BFGS: 59 14:54:25 -817.716743 0.369936 BFGS: 60 14:54:25 -817.735082 0.371651 BFGS: 61 14:54:25 -817.753321 0.373374 BFGS: 62 14:54:26 -817.771454 0.375081 BFGS: 63 14:54:26 -817.789458 0.376796 BFGS: 64 14:54:26 -817.807343 0.378510 BFGS: 65 14:54:26 -817.825143 0.380228 BFGS: 66 14:54:26 -817.842905 0.381933 BFGS: 67 14:54:27 -817.862191 0.382851 BFGS: 68 14:54:27 -817.884822 0.381749 BFGS: 69 14:54:27 -817.906592 0.381224 BFGS: 70 14:54:27 -817.930872 0.379999 BFGS: 71 14:54:28 -817.954350 0.379224 BFGS: 72 14:54:28 -817.979551 0.377990 BFGS: 73 14:54:28 -818.004489 0.376926 BFGS: 74 14:54:28 -818.030548 0.375567 BFGS: 75 14:54:29 -818.056742 0.374347 BFGS: 76 14:54:29 -818.083800 0.373059 BFGS: 77 14:54:30 -818.111321 0.371647 BFGS: 78 14:54:30 -818.139801 0.370157 BFGS: 79 14:54:30 -818.168924 0.368798 BFGS: 80 14:54:30 -818.199054 0.367185 BFGS: 81 14:54:30 -818.229844 0.365737 BFGS: 82 14:54:31 -818.261331 0.364295 BFGS: 83 14:54:31 -818.293328 0.362676 BFGS: 84 14:54:31 -818.325712 0.361060 BFGS: 85 14:54:31 -818.357712 0.359498 BFGS: 86 14:54:31 -818.390633 0.358170 BFGS: 87 14:54:32 -818.420970 0.356763 BFGS: 88 14:54:32 -818.458074 0.356482 BFGS: 89 14:54:32 -818.485370 0.355849 BFGS: 90 14:54:33 -818.517932 0.352923 BFGS: 91 14:54:33 -818.555421 0.353802 BFGS: 92 14:54:34 -818.585360 0.351896 BFGS: 93 14:54:34 -818.619861 0.349535 BFGS: 94 14:54:35 -818.653614 0.348576 BFGS: 95 14:54:35 -818.684262 0.346864 BFGS: 96 14:54:35 -818.714225 0.346252 BFGS: 97 14:54:36 -818.741236 0.344427 BFGS: 98 14:54:36 -818.768161 0.343843 BFGS: 99 14:54:37 -818.792839 0.341925 BFGS: 100 14:54:37 -818.818179 0.341476 BFGS: 101 14:54:38 -818.842819 0.339516 BFGS: 102 14:54:38 -818.871191 0.339716 BFGS: 103 14:54:39 -818.911003 0.338845 BFGS: 104 14:54:39 -818.976100 0.342907 BFGS: 105 14:54:40 -819.036814 0.353190 BFGS: 106 14:54:41 -819.083706 0.361495 BFGS: 107 14:54:42 -819.132086 0.371544 BFGS: 108 14:54:43 -819.182230 0.385313 BFGS: 109 14:54:43 -819.232309 0.449700 BFGS: 110 14:54:44 -819.275975 0.506284 BFGS: 111 14:54:44 -819.326772 0.504270 BFGS: 112 14:54:44 -819.398102 0.455928 BFGS: 113 14:54:44 -819.477486 0.408757 BFGS: 114 14:54:44 -819.553772 0.376706 BFGS: 115 14:54:44 -819.621702 0.355774 BFGS: 116 14:54:44 -819.680266 0.339359 BFGS: 117 14:54:45 -819.731859 0.338373 BFGS: 118 14:54:45 -819.780127 0.340698 BFGS: 119 14:54:45 -819.828201 0.345534 BFGS: 120 14:54:45 -819.875976 0.352002 BFGS: 121 14:54:45 -819.910773 0.355626 BFGS: 122 14:54:45 -819.937090 0.359122 BFGS: 123 14:54:46 -819.954832 0.358109 BFGS: 124 14:54:46 -819.976266 0.355976 BFGS: 125 14:54:46 -819.994909 0.352927 BFGS: 126 14:54:46 -820.012633 0.349483 BFGS: 127 14:54:46 -820.030063 0.345840 BFGS: 128 14:54:47 -820.047424 0.342214 BFGS: 129 14:54:47 -820.064776 0.338666 BFGS: 130 14:54:47 -820.082109 0.335281 BFGS: 131 14:54:47 -820.099394 0.331997 BFGS: 132 14:54:47 -820.116607 0.328877 BFGS: 133 14:54:47 -820.133718 0.325884 BFGS: 134 14:54:47 -820.150695 0.323023 BFGS: 135 14:54:48 -820.167515 0.320339 BFGS: 136 14:54:48 -820.184164 0.317776 BFGS: 137 14:54:48 -820.200627 0.315276 BFGS: 138 14:54:48 -820.216901 0.312953 BFGS: 139 14:54:48 -820.232966 0.310658 BFGS: 140 14:54:49 -820.248831 0.308394 BFGS: 141 14:54:49 -820.264493 0.306167 BFGS: 142 14:54:49 -820.279952 0.303980 BFGS: 143 14:54:49 -820.295207 0.301813 BFGS: 144 14:54:49 -820.310261 0.299661 BFGS: 145 14:54:49 -820.325117 0.297588 BFGS: 146 14:54:49 -820.339771 0.295541 BFGS: 147 14:54:49 -820.354235 0.293639 BFGS: 148 14:54:50 -820.368509 0.291693 BFGS: 149 14:54:50 -820.382602 0.289723 BFGS: 150 14:54:50 -820.396526 0.287791 BFGS: 151 14:54:50 -820.410289 0.285952 BFGS: 152 14:54:50 -820.423890 0.284119 BFGS: 153 14:54:51 -820.437337 0.282284 BFGS: 154 14:54:51 -820.450637 0.280409 BFGS: 155 14:54:52 -820.463792 0.278521 BFGS: 156 14:54:52 -820.476809 0.276667 BFGS: 157 14:54:52 -820.489694 0.274913 BFGS: 158 14:54:53 -820.502452 0.273183 BFGS: 159 14:54:53 -820.515089 0.271493 BFGS: 160 14:54:53 -820.527608 0.269924 BFGS: 161 14:54:53 -820.540003 0.268290 BFGS: 162 14:54:53 -820.552288 0.266624 BFGS: 163 14:54:54 -820.564467 0.264980 BFGS: 164 14:54:54 -820.576538 0.263338 BFGS: 165 14:54:54 -820.588506 0.261742 BFGS: 166 14:54:54 -820.600375 0.260272 BFGS: 167 14:54:54 -820.612149 0.258938 BFGS: 168 14:54:54 -820.623835 0.257619 BFGS: 169 14:54:55 -820.635434 0.256300 BFGS: 170 14:54:55 -820.646953 0.254985 BFGS: 171 14:54:55 -820.658391 0.253632 BFGS: 172 14:54:55 -820.669757 0.252267 BFGS: 173 14:54:56 -820.681052 0.250906 BFGS: 174 14:54:56 -820.692279 0.249702 BFGS: 175 14:54:56 -820.703420 0.248513 BFGS: 176 14:54:56 -820.714484 0.247268 BFGS: 177 14:54:57 -820.725479 0.245980 BFGS: 178 14:54:57 -820.736420 0.244708 BFGS: 179 14:54:57 -820.747298 0.243438 BFGS: 180 14:54:57 -820.758113 0.242225 BFGS: 181 14:54:58 -820.768869 0.241234 BFGS: 182 14:54:58 -820.779565 0.240110 BFGS: 183 14:54:58 -820.790218 0.239044 BFGS: 184 14:54:58 -820.800814 0.238105 BFGS: 185 14:54:58 -820.811349 0.237219 BFGS: 186 14:54:58 -820.821829 0.236309 BFGS: 187 14:54:59 -820.832261 0.236403 BFGS: 188 14:54:59 -820.842650 0.242159 BFGS: 189 14:54:59 -820.852987 0.247869 BFGS: 190 14:54:59 -820.863279 0.253537 BFGS: 191 14:54:59 -820.873501 0.259185 BFGS: 192 14:55:00 -820.883718 0.264823 BFGS: 193 14:55:00 -820.893902 0.270438 BFGS: 194 14:55:00 -820.904047 0.276032 BFGS: 195 14:55:00 -820.914144 0.281590 BFGS: 196 14:55:00 -820.924187 0.287112 BFGS: 197 14:55:00 -820.934182 0.292611 BFGS: 198 14:55:00 -820.944124 0.298074 BFGS: 199 14:55:00 -820.954009 0.303487 BFGS: 200 14:55:01 -820.963834 0.308854 BFGS: 201 14:55:01 -820.973601 0.314177 BFGS: 202 14:55:01 -820.983304 0.319480 BFGS: 203 14:55:01 -820.992938 0.324766 BFGS: 204 14:55:01 -821.002520 0.330014 BFGS: 205 14:55:01 -821.012027 0.335227 BFGS: 206 14:55:01 -821.021466 0.340358 BFGS: 207 14:55:01 -821.030839 0.345443 BFGS: 208 14:55:02 -821.040136 0.350457 BFGS: 209 14:55:02 -821.049363 0.355426 BFGS: 210 14:55:02 -821.058515 0.360345 BFGS: 211 14:55:02 -821.067599 0.365167 BFGS: 212 14:55:02 -821.076611 0.369981 BFGS: 213 14:55:03 -821.085570 0.374723 BFGS: 214 14:55:03 -821.094470 0.379392 BFGS: 215 14:55:03 -821.103309 0.384013 BFGS: 216 14:55:03 -821.112094 0.388565 BFGS: 217 14:55:03 -821.120827 0.393030 BFGS: 218 14:55:03 -821.129506 0.397397 BFGS: 219 14:55:03 -821.138129 0.401691 BFGS: 220 14:55:03 -821.146701 0.405930 BFGS: 221 14:55:04 -821.155225 0.410087 BFGS: 222 14:55:04 -821.163702 0.414158 BFGS: 223 14:55:04 -821.172131 0.418261 BFGS: 224 14:55:04 -821.180524 0.422279 BFGS: 225 14:55:04 -821.188881 0.426204 BFGS: 226 14:55:04 -821.197195 0.430034 BFGS: 227 14:55:05 -821.205469 0.433763 BFGS: 228 14:55:05 -821.213714 0.437374 BFGS: 229 14:55:05 -821.221933 0.440865 BFGS: 230 14:55:05 -821.230132 0.444228 BFGS: 231 14:55:05 -821.238314 0.447496 BFGS: 232 14:55:05 -821.246458 0.450659 BFGS: 233 14:55:06 -821.254609 0.453656 BFGS: 234 14:55:06 -821.262764 0.456494 BFGS: 235 14:55:06 -821.270930 0.459146 BFGS: 236 14:55:06 -821.279102 0.461624 BFGS: 237 14:55:06 -821.287284 0.463929 BFGS: 238 14:55:06 -821.295490 0.466028 BFGS: 239 14:55:06 -821.303705 0.467947 BFGS: 240 14:55:06 -821.311944 0.469673 BFGS: 241 14:55:06 -821.320215 0.471204 BFGS: 242 14:55:07 -821.328526 0.472510 BFGS: 243 14:55:07 -821.336887 0.473610 BFGS: 244 14:55:07 -821.345277 0.474490 BFGS: 245 14:55:07 -821.353706 0.475156 BFGS: 246 14:55:07 -821.362192 0.475598 BFGS: 247 14:55:07 -821.370752 0.475787 BFGS: 248 14:55:07 -821.379396 0.475714 BFGS: 249 14:55:08 -821.388135 0.475362 BFGS: 250 14:55:08 -821.397016 0.474665 BFGS: 251 14:55:08 -821.406051 0.473625 BFGS: 252 14:55:08 -821.415219 0.472246 BFGS: 253 14:55:08 -821.424549 0.470518 BFGS: 254 14:55:09 -821.434093 0.468375 BFGS: 255 14:55:09 -821.443896 0.465772 BFGS: 256 14:55:09 -821.454015 0.462654 BFGS: 257 14:55:10 -821.464518 0.458963 BFGS: 258 14:55:10 -821.475476 0.454650 BFGS: 259 14:55:10 -821.487021 0.449540 BFGS: 260 14:55:10 -821.499271 0.443520 BFGS: 261 14:55:11 -821.512371 0.436437 BFGS: 262 14:55:11 -821.526500 0.428017 BFGS: 263 14:55:11 -821.541863 0.417871 BFGS: 264 14:55:11 -821.557634 0.406324 BFGS: 265 14:55:12 -821.572622 0.394488 BFGS: 266 14:55:12 -821.587025 0.382557 BFGS: 267 14:55:12 -821.600994 0.370461 BFGS: 268 14:55:13 -821.614642 0.358180 BFGS: 269 14:55:13 -821.628048 0.345719 BFGS: 270 14:55:13 -821.641271 0.333087 BFGS: 271 14:55:14 -821.654350 0.320411 BFGS: 272 14:55:14 -821.667315 0.307682 BFGS: 273 14:55:14 -821.680181 0.294874 BFGS: 274 14:55:15 -821.692962 0.282006 BFGS: 275 14:55:15 -821.705660 0.269066 BFGS: 276 14:55:15 -821.718278 0.256074 BFGS: 277 14:55:15 -821.730816 0.243058 BFGS: 278 14:55:16 -821.743271 0.230024 BFGS: 279 14:55:16 -821.755640 0.217022 BFGS: 280 14:55:16 -821.767923 0.204218 BFGS: 281 14:55:16 -821.780110 0.191440 BFGS: 282 14:55:17 -821.792190 0.178693 BFGS: 283 14:55:17 -821.804158 0.165942 BFGS: 284 14:55:17 -821.816010 0.153236 BFGS: 285 14:55:17 -821.827737 0.140593 BFGS: 286 14:55:17 -821.839331 0.127998 BFGS: 287 14:55:17 -821.850784 0.115559 BFGS: 288 14:55:18 -821.862094 0.114715 BFGS: 289 14:55:18 -821.873250 0.116687 BFGS: 290 14:55:18 -821.884247 0.118518 BFGS: 291 14:55:18 -821.895085 0.120167 BFGS: 292 14:55:18 -821.905758 0.121609 BFGS: 293 14:55:19 -821.916276 0.122748 BFGS: 294 14:55:19 -821.926631 0.123618 BFGS: 295 14:55:19 -821.936820 0.124246 BFGS: 296 14:55:19 -821.946852 0.124470 BFGS: 297 14:55:19 -821.956731 0.124214 BFGS: 298 14:55:20 -821.966471 0.123455 BFGS: 299 14:55:20 -821.976091 0.122106 BFGS: 300 14:55:20 -821.985624 0.119822 BFGS: 301 14:55:20 -821.995141 0.116857 BFGS: 302 14:55:20 -822.003826 0.113047 BFGS: 303 14:55:21 -822.011423 0.108567 BFGS: 304 14:55:21 -822.018295 0.103564 BFGS: 305 14:55:21 -822.024691 0.098081 BFGS: 306 14:55:21 -822.030791 0.092166 BFGS: 307 14:55:21 -822.036717 0.085790 BFGS: 308 14:55:21 -822.042552 0.081994 BFGS: 309 14:55:22 -822.048353 0.080027 BFGS: 310 14:55:22 -822.054154 0.077496 BFGS: 311 14:55:22 -822.059971 0.074368 BFGS: 312 14:55:22 -822.065809 0.070612 BFGS: 313 14:55:22 -822.071674 0.071275 BFGS: 314 14:55:22 -822.077581 0.071860 BFGS: 315 14:55:23 -822.083580 0.071032 BFGS: 316 14:55:23 -822.089823 0.068141 BFGS: 317 14:55:23 -822.096705 0.066208 BFGS: 318 14:55:23 -822.104538 0.071110 BFGS: 319 14:55:23 -822.112844 0.079345 BFGS: 320 14:55:23 -822.125912 0.088024 BFGS: 321 14:55:23 -822.133733 0.089407 BFGS: 322 14:55:24 -822.140093 0.088784 BFGS: 323 14:55:24 -822.145737 0.087433 BFGS: 324 14:55:24 -822.150928 0.085807 BFGS: 325 14:55:24 -822.155802 0.084052 BFGS: 326 14:55:24 -822.160445 0.082205 BFGS: 327 14:55:24 -822.164912 0.080290 BFGS: 328 14:55:24 -822.169232 0.078321 BFGS: 329 14:55:25 -822.173431 0.076280 BFGS: 330 14:55:25 -822.177535 0.074596 BFGS: 331 14:55:25 -822.181581 0.072949 BFGS: 332 14:55:25 -822.185594 0.071095 BFGS: 333 14:55:25 -822.189598 0.069066 BFGS: 334 14:55:25 -822.193616 0.066877 BFGS: 335 14:55:25 -822.197690 0.064469 BFGS: 336 14:55:25 -822.201858 0.064090 BFGS: 337 14:55:25 -822.206172 0.067518 BFGS: 338 14:55:25 -822.210668 0.069931 BFGS: 339 14:55:26 -822.215376 0.074074 BFGS: 340 14:55:26 -822.220393 0.086466 BFGS: 341 14:55:26 -822.225904 0.101402 BFGS: 342 14:55:26 -822.231310 0.117655 BFGS: 343 14:55:26 -822.235970 0.133229 BFGS: 344 14:55:26 -822.240184 0.148414 BFGS: 345 14:55:26 -822.244111 0.163867 BFGS: 346 14:55:26 -822.248178 0.179693 BFGS: 347 14:55:26 -822.250534 0.184168 BFGS: 348 14:55:27 -822.252408 0.183240 BFGS: 349 14:55:27 -822.254087 0.179141 BFGS: 350 14:55:27 -822.255601 0.172573 BFGS: 351 14:55:27 -822.257022 0.163490 BFGS: 352 14:55:27 -822.258264 0.155215 BFGS: 353 14:55:27 -822.260140 0.147431 BFGS: 354 14:55:27 -822.263952 0.140947 BFGS: 355 14:55:28 -822.266667 0.141647 BFGS: 356 14:55:28 -822.269382 0.144438 BFGS: 357 14:55:28 -822.272282 0.147969 BFGS: 358 14:55:28 -822.275439 0.151862 BFGS: 359 14:55:28 -822.278893 0.155857 BFGS: 360 14:55:28 -822.282670 0.159883 BFGS: 361 14:55:28 -822.286751 0.163982 BFGS: 362 14:55:28 -822.291167 0.167769 BFGS: 363 14:55:29 -822.295959 0.171172 BFGS: 364 14:55:29 -822.301134 0.174202 BFGS: 365 14:55:29 -822.306692 0.176802 BFGS: 366 14:55:29 -822.312568 0.178960 BFGS: 367 14:55:29 -822.318752 0.180686 BFGS: 368 14:55:29 -822.325243 0.182017 BFGS: 369 14:55:29 -822.332040 0.182986 BFGS: 370 14:55:30 -822.339096 0.183586 BFGS: 371 14:55:30 -822.346400 0.183816 BFGS: 372 14:55:30 -822.353956 0.183678 BFGS: 373 14:55:30 -822.361767 0.183196 BFGS: 374 14:55:31 -822.369834 0.182374 BFGS: 375 14:55:31 -822.378169 0.181216 BFGS: 376 14:55:32 -822.386791 0.179746 BFGS: 377 14:55:32 -822.395691 0.178165 BFGS: 378 14:55:32 -822.404838 0.176206 BFGS: 379 14:55:33 -822.414223 0.173937 BFGS: 380 14:55:33 -822.423843 0.171342 BFGS: 381 14:55:33 -822.433624 0.168503 BFGS: 382 14:55:34 -822.443410 0.165572 BFGS: 383 14:55:34 -822.453241 0.162453 BFGS: 384 14:55:34 -822.463059 0.159273 BFGS: 385 14:55:34 -822.472878 0.155937 BFGS: 386 14:55:35 -822.482714 0.152457 BFGS: 387 14:55:35 -822.492558 0.148813 BFGS: 388 14:55:35 -822.502415 0.145054 BFGS: 389 14:55:35 -822.512277 0.141200 BFGS: 390 14:55:35 -822.522134 0.137259 BFGS: 391 14:55:35 -822.531985 0.133091 BFGS: 392 14:55:36 -822.541829 0.128806 BFGS: 393 14:55:36 -822.551643 0.124464 BFGS: 394 14:55:36 -822.561425 0.120111 BFGS: 395 14:55:36 -822.571168 0.115709 BFGS: 396 14:55:36 -822.580848 0.112955 BFGS: 397 14:55:36 -822.590443 0.111061 BFGS: 398 14:55:36 -822.599930 0.108952 BFGS: 399 14:55:37 -822.609283 0.106625 BFGS: 400 14:55:37 -822.618477 0.104081 BFGS: 401 14:55:37 -822.627485 0.101322 BFGS: 402 14:55:37 -822.636285 0.098346 BFGS: 403 14:55:37 -822.644846 0.095145 BFGS: 404 14:55:37 -822.653143 0.091716 BFGS: 405 14:55:38 -822.661147 0.088046 BFGS: 406 14:55:38 -822.668830 0.084133 BFGS: 407 14:55:38 -822.676159 0.079960 BFGS: 408 14:55:38 -822.683104 0.075527 BFGS: 409 14:55:38 -822.689622 0.070789 BFGS: 410 14:55:38 -822.695676 0.065763 BFGS: 411 14:55:38 -822.701237 0.060448 BFGS: 412 14:55:39 -822.706287 0.054826 BFGS: 413 14:55:39 -822.710775 0.049059 BFGS: 414 14:55:39 -822.714686 0.042976 BFGS: 415 14:55:39 -822.717984 0.036514 BFGS: 416 14:55:39 -822.720595 0.029757 BFGS: 417 14:55:39 -822.722491 0.024650 BFGS: 418 14:55:39 -822.723639 0.018504 BFGS: 419 14:55:39 -822.724001 0.017484 BFGS: 420 14:55:40 -822.724123 0.017409 BFGS: 421 14:55:40 -822.724416 0.018451 BFGS: 422 14:55:40 -822.724487 0.019181 BFGS: 423 14:55:40 -822.724506 0.020008 BFGS: 424 14:55:40 -822.724513 0.020004 BFGS: 425 14:55:40 -822.724525 0.020051 BFGS: 426 14:55:40 -822.724536 0.020184 BFGS: 427 14:55:40 -822.724544 0.020357 BFGS: 428 14:55:40 -822.724548 0.020463 BFGS: 429 14:55:40 -822.724551 0.020512 BFGS: 430 14:55:41 -822.724555 0.020538 BFGS: 431 14:55:41 -822.724559 0.020496 BFGS: 432 14:55:41 -822.724562 0.020460 BFGS: 433 14:55:41 -822.724563 0.020406 BFGS: 434 14:55:41 -822.724565 0.020411 BFGS: 435 14:55:41 -822.724566 0.020401 BFGS: 436 14:55:41 -822.724567 0.020439 BFGS: 437 14:55:42 -822.724569 0.020438 BFGS: 438 14:55:42 -822.724571 0.020436 BFGS: 439 14:55:42 -822.724576 0.020332 BFGS: 440 14:55:42 -822.724587 0.020061 BFGS: 441 14:55:42 -822.724606 0.019454 BFGS: 442 14:55:42 -822.724640 0.018402 BFGS: 443 14:55:42 -822.724694 0.016777 BFGS: 444 14:55:42 -822.724787 0.018139 BFGS: 445 14:55:43 -822.724946 0.017760 BFGS: 446 14:55:43 -822.725144 0.014244 BFGS: 447 14:55:43 -822.725351 0.014652 BFGS: 448 14:55:43 -822.725550 0.013658 BFGS: 449 14:55:43 -822.725717 0.010264 BFGS: 450 14:55:43 -822.725813 0.006764 BFGS: 451 14:55:43 -822.725840 0.004294 BFGS: 452 14:55:43 -822.725861 0.002127 BFGS: 453 14:55:44 -822.725865 0.001590 BFGS: 454 14:55:44 -822.725866 0.001053 BFGS: 455 14:55:44 -822.725867 0.000540 BFGS: 456 14:55:44 -822.725867 0.000209 BFGS: 457 14:55:44 -822.725867 0.000125 BFGS: 458 14:55:44 -822.725867 0.000074 BFGS: 459 14:55:44 -822.725867 0.000042 BFGS: 460 14:55:44 -822.725867 0.000030 BFGS: 461 14:55:44 -822.725867 0.000017 BFGS: 462 14:55:44 -822.725867 0.000016 BFGS: 463 14:55:45 -822.725867 0.000008 BFGS: 464 14:55:45 -822.725867 0.000004 BFGS: 465 14:55:45 -822.725867 0.000002 BFGS: 466 14:55:45 -822.725867 0.000001 BFGS: 467 14:55:45 -822.725867 0.000001 BFGS: 468 14:55:45 -822.725867 0.000001 BFGS: 469 14:55:45 -822.725867 0.000001 BFGS: 470 14:55:45 -822.725867 0.000000 BFGS: 471 14:55:45 -822.725867 0.000000 BFGS: 472 14:55:45 -822.725867 0.000000 BFGS: 473 14:55:45 -822.725867 0.000000 BFGS: 474 14:55:45 -822.725867 0.000000 BFGS: 475 14:55:45 -822.725867 0.000000 BFGS: 476 14:55:46 -822.725867 0.000000 BFGS: 477 14:55:46 -822.725867 0.000000 BFGS: 478 14:55:46 -822.725867 0.000000 Minimization converged after 478 steps. Maximum force component: 7.485797652037843e-09 eV/Angstrom Maximum stress component: 8.65451214378463e-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 1.03972440e-33 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 2.03867529e-35 2.22699085e-01] [4.68299097e-01 5.00000000e-01 7.77300915e-01] [5.31700903e-01 5.00000000e-01 2.22699085e-01] [3.27404696e-01 0.00000000e+00 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 3.26188047e-34 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([[19.264305223816002, -5.06830287233866e-18, 0.9876712934563773], [-4.687811225827349e-18, 18.89393520491198, 3.256616384096108e-17], [0.9053585302018172, 8.074402636513565e-18, 4.632657275040182]]) forces = [[ 2.92021688e-09 -1.03988187e-26 -5.16365485e-09] [-2.92021688e-09 1.03988187e-26 5.16365485e-09] [ 2.92021688e-09 -1.03988187e-26 -5.16365485e-09] [-2.92021688e-09 1.03988187e-26 5.16365485e-09] [ 4.67521290e-09 5.54602389e-27 3.97818412e-09] [-4.67521290e-09 -5.54602389e-27 -3.97818412e-09] [ 4.67521290e-09 5.54602389e-27 3.97818412e-09] [-4.67521290e-09 -5.54602389e-27 -3.97818412e-09] [-1.42558464e-09 8.26952452e-27 4.28245801e-09] [ 1.42558464e-09 -8.26952452e-27 -4.28245801e-09] [-1.42558464e-09 8.26952452e-27 4.28245801e-09] [ 1.42558464e-09 -8.26952452e-27 -4.28245801e-09] [-7.48579765e-09 -1.09350931e-27 -2.07370019e-09] [ 7.48579765e-09 1.09350931e-27 2.07370019e-09] [-7.48579765e-09 -1.09350931e-27 -2.07370019e-09] [ 7.48579765e-09 1.09350931e-27 2.07370019e-09] [ 1.08744422e-09 5.05724217e-09 -3.40252229e-09] [-1.08744422e-09 5.05724217e-09 3.40252229e-09] [ 1.08744422e-09 5.05724217e-09 -3.40252229e-09] [-1.08744422e-09 5.05724217e-09 3.40252229e-09] [-1.08744422e-09 -5.05724217e-09 3.40252229e-09] [ 1.08744422e-09 -5.05724217e-09 -3.40252229e-09] [-1.08744422e-09 -5.05724217e-09 3.40252229e-09] [ 1.08744422e-09 -5.05724217e-09 -3.40252229e-09] [-2.14512668e-09 -2.06329917e-09 3.19565361e-09] [ 2.14512668e-09 -2.06329917e-09 -3.19565361e-09] [-2.14512668e-09 -2.06329917e-09 3.19565361e-09] [ 2.14512668e-09 -2.06329917e-09 -3.19565361e-09] [ 2.14512668e-09 2.06329917e-09 -3.19565361e-09] [-2.14512668e-09 2.06329917e-09 3.19565361e-09] [ 2.14512668e-09 2.06329917e-09 -3.19565361e-09] [-2.14512668e-09 2.06329917e-09 3.19565361e-09] [-1.20002729e-09 5.80377569e-09 -1.70050802e-09] [ 1.20002729e-09 5.80377569e-09 1.70050802e-09] [-1.20002729e-09 5.80377569e-09 -1.70050802e-09] [ 1.20002729e-09 5.80377569e-09 1.70050802e-09] [ 1.20002729e-09 -5.80377569e-09 1.70050802e-09] [-1.20002729e-09 -5.80377569e-09 -1.70050802e-09] [ 1.20002729e-09 -5.80377569e-09 1.70050802e-09] [-1.20002729e-09 -5.80377569e-09 -1.70050802e-09] [-2.98162204e-09 -2.11377794e-09 4.47931344e-09] [ 2.98162204e-09 -2.11377794e-09 -4.47931344e-09] [-2.98162204e-09 -2.11377794e-09 4.47931344e-09] [ 2.98162204e-09 -2.11377794e-09 -4.47931344e-09] [ 2.98162204e-09 2.11377794e-09 -4.47931344e-09] [-2.98162204e-09 2.11377794e-09 4.47931344e-09] [ 2.98162204e-09 2.11377794e-09 -4.47931344e-09] [-2.98162204e-09 2.11377794e-09 4.47931344e-09] [ 3.02354008e-09 4.25200034e-09 2.48454355e-09] [-3.02354008e-09 4.25200034e-09 -2.48454355e-09] [ 3.02354008e-09 4.25200034e-09 2.48454355e-09] [-3.02354008e-09 4.25200034e-09 -2.48454355e-09] [-3.02354008e-09 -4.25200034e-09 -2.48454355e-09] [ 3.02354008e-09 -4.25200034e-09 2.48454355e-09] [-3.02354008e-09 -4.25200034e-09 -2.48454355e-09] [ 3.02354008e-09 -4.25200034e-09 2.48454355e-09] [ 2.40930575e-09 5.30877259e-10 -2.90738689e-09] [-2.40930575e-09 5.30877259e-10 2.90738689e-09] [ 2.40930575e-09 5.30877259e-10 -2.90738689e-09] [-2.40930575e-09 5.30877259e-10 2.90738689e-09] [-2.40930575e-09 -5.30877259e-10 2.90738689e-09] [ 2.40930575e-09 -5.30877259e-10 -2.90738689e-09] [-2.40930575e-09 -5.30877259e-10 2.90738689e-09] [ 2.40930575e-09 -5.30877259e-10 -2.90738689e-09] [ 2.93012216e-09 -1.16512356e-26 -5.85269488e-09] [-2.93012216e-09 1.16512356e-26 5.85269488e-09] [ 2.93012216e-09 -1.16512356e-26 -5.85269488e-09] [-2.93012216e-09 1.16512356e-26 5.85269488e-09] [-1.40237503e-09 3.46437276e-27 1.63591022e-09] [ 1.40237503e-09 -3.46437276e-27 -1.63591022e-09] [-1.40237503e-09 3.46437276e-27 1.63591022e-09] [ 1.40237503e-09 -3.46437276e-27 -1.63591022e-09] [ 3.77115180e-09 -3.17145343e-10 -2.96663992e-10] [-3.77115180e-09 -3.17145343e-10 2.96663992e-10] [ 3.77115180e-09 -3.17145343e-10 -2.96663992e-10] [-3.77115180e-09 -3.17145343e-10 2.96663992e-10] [-3.77115180e-09 3.17145343e-10 2.96663992e-10] [ 3.77115180e-09 3.17145343e-10 -2.96663992e-10] [-3.77115180e-09 3.17145343e-10 2.96663992e-10] [ 3.77115180e-09 3.17145343e-10 -2.96663992e-10] [-4.31698342e-10 -1.94768909e-10 -4.45354568e-09] [ 4.31698342e-10 -1.94768909e-10 4.45354568e-09] [-4.31698342e-10 -1.94768909e-10 -4.45354568e-09] [ 4.31698342e-10 -1.94768909e-10 4.45354568e-09] [ 4.31698342e-10 1.94768909e-10 4.45354568e-09] [-4.31698342e-10 1.94768909e-10 -4.45354568e-09] [ 4.31698342e-10 1.94768909e-10 4.45354568e-09] [-4.31698342e-10 1.94768909e-10 -4.45354568e-09] [-1.64164823e-09 1.32460239e-09 -1.96298578e-09] [ 1.64164823e-09 1.32460239e-09 1.96298578e-09] [-1.64164823e-09 1.32460239e-09 -1.96298578e-09] [ 1.64164823e-09 1.32460239e-09 1.96298578e-09] [ 1.64164823e-09 -1.32460239e-09 1.96298578e-09] [-1.64164823e-09 -1.32460239e-09 -1.96298578e-09] [ 1.64164823e-09 -1.32460239e-09 1.96298578e-09] [-1.64164823e-09 -1.32460239e-09 -1.96298578e-09]] stress = [-8.65451214e-11 -7.60793504e-11 -1.17297646e-11 1.81370079e-31 8.61725828e-12 -3.12214932e-30] energy per atom = -8.570061112611723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0