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 15:35:32 -805.554791 4.3490 BFGS: 1 15:35:33 -812.889964 1.8036 BFGS: 2 15:35:33 -814.415333 0.7285 BFGS: 3 15:35:33 -814.554523 0.7193 BFGS: 4 15:35:33 -814.659437 0.6400 BFGS: 5 15:35:33 -814.782088 0.5277 BFGS: 6 15:35:33 -814.929995 0.4841 BFGS: 7 15:35:33 -815.078480 0.5376 BFGS: 8 15:35:33 -815.232246 0.8219 BFGS: 9 15:35:34 -815.438562 1.1014 BFGS: 10 15:35:34 -815.721657 1.2387 BFGS: 11 15:35:34 -816.058204 1.2520 BFGS: 12 15:35:34 -816.348334 0.9420 BFGS: 13 15:35:34 -816.510323 0.4963 BFGS: 14 15:35:34 -816.557138 0.4226 BFGS: 15 15:35:35 -816.632777 0.2446 BFGS: 16 15:35:35 -816.655659 0.2358 BFGS: 17 15:35:35 -816.687957 0.2251 BFGS: 18 15:35:35 -816.704977 0.2245 BFGS: 19 15:35:35 -816.731984 0.2298 BFGS: 20 15:35:35 -816.762051 0.2394 BFGS: 21 15:35:35 -816.797612 0.2565 BFGS: 22 15:35:35 -816.832055 0.2732 BFGS: 23 15:35:35 -816.866405 0.2827 BFGS: 24 15:35:35 -816.901189 0.2909 BFGS: 25 15:35:35 -816.934774 0.2973 BFGS: 26 15:35:35 -816.967420 0.3016 BFGS: 27 15:35:35 -816.997834 0.3049 BFGS: 28 15:35:36 -817.025917 0.3069 BFGS: 29 15:35:36 -817.051832 0.3083 BFGS: 30 15:35:36 -817.076411 0.3093 BFGS: 31 15:35:36 -817.100214 0.3107 BFGS: 32 15:35:36 -817.123493 0.3125 BFGS: 33 15:35:36 -817.146787 0.3143 BFGS: 34 15:35:36 -817.170465 0.3163 BFGS: 35 15:35:36 -817.194475 0.3183 BFGS: 36 15:35:36 -817.218732 0.3203 BFGS: 37 15:35:36 -817.243153 0.3224 BFGS: 38 15:35:36 -817.267712 0.3250 BFGS: 39 15:35:36 -817.292129 0.3275 BFGS: 40 15:35:36 -817.316570 0.3297 BFGS: 41 15:35:36 -817.340936 0.3317 BFGS: 42 15:35:36 -817.365168 0.3340 BFGS: 43 15:35:36 -817.389027 0.3363 BFGS: 44 15:35:37 -817.412486 0.3387 BFGS: 45 15:35:37 -817.435483 0.3410 BFGS: 46 15:35:37 -817.457968 0.3435 BFGS: 47 15:35:37 -817.479959 0.3460 BFGS: 48 15:35:37 -817.501447 0.3484 BFGS: 49 15:35:37 -817.522567 0.3507 BFGS: 50 15:35:37 -817.543249 0.3529 BFGS: 51 15:35:37 -817.563577 0.3549 BFGS: 52 15:35:37 -817.583674 0.3567 BFGS: 53 15:35:37 -817.603487 0.3583 BFGS: 54 15:35:37 -817.623052 0.3602 BFGS: 55 15:35:37 -817.642236 0.3621 BFGS: 56 15:35:37 -817.661162 0.3642 BFGS: 57 15:35:37 -817.679855 0.3662 BFGS: 58 15:35:38 -817.698351 0.3682 BFGS: 59 15:35:38 -817.716743 0.3699 BFGS: 60 15:35:38 -817.735082 0.3717 BFGS: 61 15:35:38 -817.753321 0.3734 BFGS: 62 15:35:38 -817.771454 0.3751 BFGS: 63 15:35:38 -817.789458 0.3768 BFGS: 64 15:35:38 -817.807343 0.3785 BFGS: 65 15:35:38 -817.825143 0.3802 BFGS: 66 15:35:38 -817.842905 0.3819 BFGS: 67 15:35:38 -817.862191 0.3829 BFGS: 68 15:35:38 -817.884822 0.3817 BFGS: 69 15:35:39 -817.906592 0.3812 BFGS: 70 15:35:39 -817.930872 0.3800 BFGS: 71 15:35:39 -817.954350 0.3792 BFGS: 72 15:35:39 -817.979551 0.3780 BFGS: 73 15:35:39 -818.004489 0.3769 BFGS: 74 15:35:39 -818.030548 0.3756 BFGS: 75 15:35:39 -818.056742 0.3743 BFGS: 76 15:35:39 -818.083800 0.3731 BFGS: 77 15:35:40 -818.111321 0.3716 BFGS: 78 15:35:40 -818.139801 0.3702 BFGS: 79 15:35:40 -818.168924 0.3688 BFGS: 80 15:35:40 -818.199054 0.3672 BFGS: 81 15:35:40 -818.229844 0.3657 BFGS: 82 15:35:40 -818.261331 0.3643 BFGS: 83 15:35:40 -818.293328 0.3627 BFGS: 84 15:35:40 -818.325712 0.3611 BFGS: 85 15:35:40 -818.357712 0.3595 BFGS: 86 15:35:40 -818.390633 0.3582 BFGS: 87 15:35:40 -818.420970 0.3568 BFGS: 88 15:35:40 -818.458074 0.3565 BFGS: 89 15:35:40 -818.485370 0.3558 BFGS: 90 15:35:40 -818.517932 0.3529 BFGS: 91 15:35:41 -818.555421 0.3538 BFGS: 92 15:35:41 -818.585360 0.3519 BFGS: 93 15:35:41 -818.619861 0.3495 BFGS: 94 15:35:41 -818.653614 0.3486 BFGS: 95 15:35:41 -818.684262 0.3469 BFGS: 96 15:35:41 -818.714225 0.3463 BFGS: 97 15:35:41 -818.741236 0.3444 BFGS: 98 15:35:41 -818.768161 0.3438 BFGS: 99 15:35:41 -818.792839 0.3419 BFGS: 100 15:35:41 -818.818179 0.3415 BFGS: 101 15:35:41 -818.842819 0.3395 BFGS: 102 15:35:41 -818.871191 0.3397 BFGS: 103 15:35:41 -818.911003 0.3388 BFGS: 104 15:35:41 -818.976100 0.3429 BFGS: 105 15:35:41 -819.036814 0.3532 BFGS: 106 15:35:41 -819.083706 0.3615 BFGS: 107 15:35:41 -819.132086 0.3715 BFGS: 108 15:35:42 -819.182230 0.3853 BFGS: 109 15:35:42 -819.232309 0.4497 BFGS: 110 15:35:42 -819.275975 0.5063 BFGS: 111 15:35:42 -819.326772 0.5043 BFGS: 112 15:35:42 -819.398103 0.4559 BFGS: 113 15:35:42 -819.477486 0.4088 BFGS: 114 15:35:42 -819.553772 0.3767 BFGS: 115 15:35:42 -819.621702 0.3558 BFGS: 116 15:35:42 -819.680267 0.3394 BFGS: 117 15:35:42 -819.731859 0.3384 BFGS: 118 15:35:42 -819.780127 0.3407 BFGS: 119 15:35:42 -819.828201 0.3455 BFGS: 120 15:35:42 -819.875976 0.3520 BFGS: 121 15:35:42 -819.910773 0.3556 BFGS: 122 15:35:42 -819.937089 0.3591 BFGS: 123 15:35:42 -819.954831 0.3581 BFGS: 124 15:35:42 -819.976265 0.3560 BFGS: 125 15:35:42 -819.994908 0.3529 BFGS: 126 15:35:42 -820.012632 0.3495 BFGS: 127 15:35:42 -820.030062 0.3458 BFGS: 128 15:35:43 -820.047423 0.3422 BFGS: 129 15:35:43 -820.064775 0.3387 BFGS: 130 15:35:43 -820.082108 0.3353 BFGS: 131 15:35:43 -820.099393 0.3320 BFGS: 132 15:35:43 -820.116606 0.3289 BFGS: 133 15:35:43 -820.133718 0.3259 BFGS: 134 15:35:43 -820.150694 0.3230 BFGS: 135 15:35:43 -820.167514 0.3203 BFGS: 136 15:35:43 -820.184163 0.3178 BFGS: 137 15:35:43 -820.200627 0.3153 BFGS: 138 15:35:43 -820.216900 0.3130 BFGS: 139 15:35:43 -820.232966 0.3107 BFGS: 140 15:35:43 -820.248831 0.3084 BFGS: 141 15:35:43 -820.264493 0.3062 BFGS: 142 15:35:43 -820.279952 0.3040 BFGS: 143 15:35:43 -820.295207 0.3018 BFGS: 144 15:35:43 -820.310261 0.2997 BFGS: 145 15:35:43 -820.325117 0.2976 BFGS: 146 15:35:43 -820.339772 0.2955 BFGS: 147 15:35:43 -820.354236 0.2936 BFGS: 148 15:35:44 -820.368509 0.2917 BFGS: 149 15:35:44 -820.382602 0.2897 BFGS: 150 15:35:44 -820.396526 0.2878 BFGS: 151 15:35:44 -820.410289 0.2860 BFGS: 152 15:35:44 -820.423890 0.2841 BFGS: 153 15:35:44 -820.437338 0.2823 BFGS: 154 15:35:44 -820.450637 0.2804 BFGS: 155 15:35:44 -820.463793 0.2785 BFGS: 156 15:35:44 -820.476810 0.2767 BFGS: 157 15:35:44 -820.489694 0.2749 BFGS: 158 15:35:44 -820.502452 0.2732 BFGS: 159 15:35:44 -820.515089 0.2715 BFGS: 160 15:35:44 -820.527609 0.2699 BFGS: 161 15:35:44 -820.540004 0.2683 BFGS: 162 15:35:44 -820.552288 0.2666 BFGS: 163 15:35:44 -820.564467 0.2650 BFGS: 164 15:35:44 -820.576538 0.2633 BFGS: 165 15:35:44 -820.588506 0.2617 BFGS: 166 15:35:45 -820.600375 0.2603 BFGS: 167 15:35:45 -820.612150 0.2589 BFGS: 168 15:35:45 -820.623835 0.2576 BFGS: 169 15:35:45 -820.635435 0.2563 BFGS: 170 15:35:45 -820.646953 0.2550 BFGS: 171 15:35:45 -820.658391 0.2536 BFGS: 172 15:35:45 -820.669757 0.2523 BFGS: 173 15:35:45 -820.681052 0.2509 BFGS: 174 15:35:45 -820.692279 0.2497 BFGS: 175 15:35:45 -820.703421 0.2485 BFGS: 176 15:35:45 -820.714484 0.2473 BFGS: 177 15:35:45 -820.725479 0.2460 BFGS: 178 15:35:45 -820.736420 0.2447 BFGS: 179 15:35:45 -820.747298 0.2434 BFGS: 180 15:35:45 -820.758113 0.2422 BFGS: 181 15:35:45 -820.768870 0.2412 BFGS: 182 15:35:45 -820.779565 0.2401 BFGS: 183 15:35:45 -820.790218 0.2390 BFGS: 184 15:35:46 -820.800815 0.2381 BFGS: 185 15:35:46 -820.811350 0.2372 BFGS: 186 15:35:46 -820.821829 0.2363 BFGS: 187 15:35:46 -820.832262 0.2364 BFGS: 188 15:35:46 -820.842650 0.2422 BFGS: 189 15:35:46 -820.852988 0.2479 BFGS: 190 15:35:46 -820.863280 0.2535 BFGS: 191 15:35:46 -820.873502 0.2592 BFGS: 192 15:35:46 -820.883718 0.2648 BFGS: 193 15:35:46 -820.893902 0.2704 BFGS: 194 15:35:46 -820.904047 0.2760 BFGS: 195 15:35:47 -820.914144 0.2816 BFGS: 196 15:35:47 -820.924188 0.2871 BFGS: 197 15:35:47 -820.934182 0.2926 BFGS: 198 15:35:47 -820.944125 0.2981 BFGS: 199 15:35:47 -820.954009 0.3035 BFGS: 200 15:35:47 -820.963835 0.3089 BFGS: 201 15:35:47 -820.973602 0.3142 BFGS: 202 15:35:47 -820.983304 0.3195 BFGS: 203 15:35:47 -820.992938 0.3248 BFGS: 204 15:35:47 -821.002520 0.3300 BFGS: 205 15:35:47 -821.012027 0.3352 BFGS: 206 15:35:48 -821.021467 0.3404 BFGS: 207 15:35:48 -821.030839 0.3454 BFGS: 208 15:35:48 -821.040136 0.3505 BFGS: 209 15:35:48 -821.049363 0.3554 BFGS: 210 15:35:48 -821.058516 0.3603 BFGS: 211 15:35:48 -821.067599 0.3652 BFGS: 212 15:35:48 -821.076611 0.3700 BFGS: 213 15:35:48 -821.085570 0.3747 BFGS: 214 15:35:48 -821.094471 0.3794 BFGS: 215 15:35:48 -821.103310 0.3840 BFGS: 216 15:35:49 -821.112094 0.3886 BFGS: 217 15:35:49 -821.120827 0.3930 BFGS: 218 15:35:49 -821.129507 0.3974 BFGS: 219 15:35:49 -821.138130 0.4017 BFGS: 220 15:35:49 -821.146702 0.4059 BFGS: 221 15:35:49 -821.155225 0.4101 BFGS: 222 15:35:49 -821.163702 0.4142 BFGS: 223 15:35:49 -821.172131 0.4183 BFGS: 224 15:35:49 -821.180524 0.4223 BFGS: 225 15:35:49 -821.188881 0.4262 BFGS: 226 15:35:50 -821.197195 0.4300 BFGS: 227 15:35:50 -821.205469 0.4338 BFGS: 228 15:35:50 -821.213714 0.4374 BFGS: 229 15:35:50 -821.221933 0.4409 BFGS: 230 15:35:50 -821.230133 0.4442 BFGS: 231 15:35:50 -821.238315 0.4475 BFGS: 232 15:35:50 -821.246458 0.4507 BFGS: 233 15:35:50 -821.254609 0.4537 BFGS: 234 15:35:50 -821.262765 0.4565 BFGS: 235 15:35:50 -821.270930 0.4591 BFGS: 236 15:35:51 -821.279102 0.4616 BFGS: 237 15:35:51 -821.287284 0.4639 BFGS: 238 15:35:51 -821.295490 0.4660 BFGS: 239 15:35:51 -821.303705 0.4679 BFGS: 240 15:35:51 -821.311945 0.4697 BFGS: 241 15:35:51 -821.320215 0.4712 BFGS: 242 15:35:51 -821.328526 0.4725 BFGS: 243 15:35:51 -821.336887 0.4736 BFGS: 244 15:35:51 -821.345277 0.4745 BFGS: 245 15:35:51 -821.353706 0.4752 BFGS: 246 15:35:51 -821.362192 0.4756 BFGS: 247 15:35:51 -821.370752 0.4758 BFGS: 248 15:35:52 -821.379396 0.4757 BFGS: 249 15:35:52 -821.388136 0.4754 BFGS: 250 15:35:52 -821.397016 0.4747 BFGS: 251 15:35:52 -821.406051 0.4736 BFGS: 252 15:35:52 -821.415219 0.4722 BFGS: 253 15:35:52 -821.424549 0.4705 BFGS: 254 15:35:52 -821.434093 0.4684 BFGS: 255 15:35:52 -821.443896 0.4658 BFGS: 256 15:35:52 -821.454015 0.4627 BFGS: 257 15:35:53 -821.464518 0.4590 BFGS: 258 15:35:53 -821.475476 0.4546 BFGS: 259 15:35:53 -821.487021 0.4495 BFGS: 260 15:35:53 -821.499272 0.4435 BFGS: 261 15:35:53 -821.512372 0.4364 BFGS: 262 15:35:53 -821.526500 0.4280 BFGS: 263 15:35:53 -821.541864 0.4179 BFGS: 264 15:35:53 -821.557635 0.4063 BFGS: 265 15:35:53 -821.572623 0.3945 BFGS: 266 15:35:53 -821.587025 0.3826 BFGS: 267 15:35:53 -821.600994 0.3705 BFGS: 268 15:35:53 -821.614642 0.3582 BFGS: 269 15:35:54 -821.628049 0.3457 BFGS: 270 15:35:54 -821.641271 0.3331 BFGS: 271 15:35:54 -821.654351 0.3204 BFGS: 272 15:35:54 -821.667315 0.3077 BFGS: 273 15:35:54 -821.680182 0.2949 BFGS: 274 15:35:54 -821.692962 0.2820 BFGS: 275 15:35:54 -821.705661 0.2691 BFGS: 276 15:35:54 -821.718279 0.2561 BFGS: 277 15:35:54 -821.730817 0.2431 BFGS: 278 15:35:54 -821.743272 0.2300 BFGS: 279 15:35:54 -821.755640 0.2170 BFGS: 280 15:35:54 -821.767923 0.2042 BFGS: 281 15:35:54 -821.780110 0.1914 BFGS: 282 15:35:54 -821.792191 0.1787 BFGS: 283 15:35:55 -821.804159 0.1659 BFGS: 284 15:35:55 -821.816010 0.1532 BFGS: 285 15:35:55 -821.827738 0.1406 BFGS: 286 15:35:55 -821.839331 0.1280 BFGS: 287 15:35:55 -821.850785 0.1156 BFGS: 288 15:35:55 -821.862095 0.1147 BFGS: 289 15:35:55 -821.873250 0.1167 BFGS: 290 15:35:55 -821.884248 0.1185 BFGS: 291 15:35:55 -821.895085 0.1202 BFGS: 292 15:35:55 -821.905759 0.1216 BFGS: 293 15:35:55 -821.916276 0.1227 BFGS: 294 15:35:55 -821.926631 0.1236 BFGS: 295 15:35:55 -821.936821 0.1242 BFGS: 296 15:35:56 -821.946852 0.1245 BFGS: 297 15:35:56 -821.956732 0.1242 BFGS: 298 15:35:56 -821.966472 0.1235 BFGS: 299 15:35:56 -821.976092 0.1221 BFGS: 300 15:35:56 -821.985625 0.1198 BFGS: 301 15:35:56 -821.995141 0.1169 BFGS: 302 15:35:56 -822.003827 0.1130 BFGS: 303 15:35:56 -822.011424 0.1086 BFGS: 304 15:35:56 -822.018296 0.1036 BFGS: 305 15:35:56 -822.024693 0.0981 BFGS: 306 15:35:56 -822.030792 0.0922 BFGS: 307 15:35:56 -822.036718 0.0858 BFGS: 308 15:35:56 -822.042553 0.0820 BFGS: 309 15:35:57 -822.048354 0.0800 BFGS: 310 15:35:57 -822.054155 0.0775 BFGS: 311 15:35:57 -822.059973 0.0744 BFGS: 312 15:35:57 -822.065811 0.0706 BFGS: 313 15:35:57 -822.071676 0.0713 BFGS: 314 15:35:57 -822.077583 0.0719 BFGS: 315 15:35:57 -822.083582 0.0710 BFGS: 316 15:35:57 -822.089824 0.0681 BFGS: 317 15:35:57 -822.096706 0.0662 BFGS: 318 15:35:57 -822.104540 0.0711 BFGS: 319 15:35:57 -822.112844 0.0793 BFGS: 320 15:35:57 -822.125914 0.0880 BFGS: 321 15:35:57 -822.133736 0.0894 BFGS: 322 15:35:57 -822.140097 0.0888 BFGS: 323 15:35:58 -822.145740 0.0874 BFGS: 324 15:35:58 -822.150931 0.0858 BFGS: 325 15:35:58 -822.155805 0.0841 BFGS: 326 15:35:58 -822.160449 0.0822 BFGS: 327 15:35:58 -822.164916 0.0803 BFGS: 328 15:35:58 -822.169236 0.0783 BFGS: 329 15:35:58 -822.173435 0.0763 BFGS: 330 15:35:58 -822.177539 0.0746 BFGS: 331 15:35:58 -822.181585 0.0729 BFGS: 332 15:35:58 -822.185598 0.0711 BFGS: 333 15:35:58 -822.189602 0.0691 BFGS: 334 15:35:58 -822.193621 0.0669 BFGS: 335 15:35:58 -822.197694 0.0645 BFGS: 336 15:35:58 -822.201862 0.0641 BFGS: 337 15:35:59 -822.206176 0.0675 BFGS: 338 15:35:59 -822.210672 0.0699 BFGS: 339 15:35:59 -822.215380 0.0741 BFGS: 340 15:35:59 -822.220397 0.0865 BFGS: 341 15:35:59 -822.225907 0.1014 BFGS: 342 15:35:59 -822.231313 0.1176 BFGS: 343 15:35:59 -822.235974 0.1332 BFGS: 344 15:35:59 -822.240188 0.1484 BFGS: 345 15:35:59 -822.244115 0.1639 BFGS: 346 15:35:59 -822.248182 0.1797 BFGS: 347 15:35:59 -822.250540 0.1842 BFGS: 348 15:35:59 -822.252414 0.1832 BFGS: 349 15:35:59 -822.254093 0.1792 BFGS: 350 15:36:00 -822.255608 0.1726 BFGS: 351 15:36:00 -822.257029 0.1635 BFGS: 352 15:36:00 -822.258272 0.1552 BFGS: 353 15:36:00 -822.260144 0.1475 BFGS: 354 15:36:00 -822.263955 0.1410 BFGS: 355 15:36:00 -822.266672 0.1416 BFGS: 356 15:36:00 -822.269387 0.1444 BFGS: 357 15:36:00 -822.272287 0.1480 BFGS: 358 15:36:00 -822.275445 0.1519 BFGS: 359 15:36:00 -822.278898 0.1558 BFGS: 360 15:36:00 -822.282674 0.1599 BFGS: 361 15:36:00 -822.286755 0.1640 BFGS: 362 15:36:00 -822.291171 0.1678 BFGS: 363 15:36:00 -822.295962 0.1712 BFGS: 364 15:36:01 -822.301136 0.1742 BFGS: 365 15:36:01 -822.306694 0.1768 BFGS: 366 15:36:01 -822.312569 0.1789 BFGS: 367 15:36:01 -822.318753 0.1807 BFGS: 368 15:36:01 -822.325243 0.1820 BFGS: 369 15:36:01 -822.332039 0.1830 BFGS: 370 15:36:01 -822.339095 0.1836 BFGS: 371 15:36:01 -822.346397 0.1838 BFGS: 372 15:36:01 -822.353953 0.1837 BFGS: 373 15:36:01 -822.361764 0.1832 BFGS: 374 15:36:01 -822.369829 0.1824 BFGS: 375 15:36:01 -822.378164 0.1812 BFGS: 376 15:36:02 -822.386784 0.1797 BFGS: 377 15:36:02 -822.395684 0.1781 BFGS: 378 15:36:02 -822.404830 0.1762 BFGS: 379 15:36:02 -822.414214 0.1739 BFGS: 380 15:36:02 -822.423833 0.1713 BFGS: 381 15:36:02 -822.433613 0.1685 BFGS: 382 15:36:02 -822.443399 0.1656 BFGS: 383 15:36:02 -822.453229 0.1624 BFGS: 384 15:36:02 -822.463047 0.1593 BFGS: 385 15:36:02 -822.472865 0.1559 BFGS: 386 15:36:02 -822.482701 0.1524 BFGS: 387 15:36:02 -822.492544 0.1488 BFGS: 388 15:36:02 -822.502401 0.1450 BFGS: 389 15:36:03 -822.512263 0.1412 BFGS: 390 15:36:03 -822.522119 0.1372 BFGS: 391 15:36:03 -822.531970 0.1331 BFGS: 392 15:36:03 -822.541814 0.1288 BFGS: 393 15:36:03 -822.551628 0.1245 BFGS: 394 15:36:03 -822.561409 0.1201 BFGS: 395 15:36:03 -822.571152 0.1157 BFGS: 396 15:36:03 -822.580833 0.1130 BFGS: 397 15:36:03 -822.590427 0.1111 BFGS: 398 15:36:03 -822.599914 0.1090 BFGS: 399 15:36:03 -822.609268 0.1066 BFGS: 400 15:36:03 -822.618462 0.1041 BFGS: 401 15:36:03 -822.627471 0.1013 BFGS: 402 15:36:04 -822.636271 0.0984 BFGS: 403 15:36:04 -822.644833 0.0952 BFGS: 404 15:36:04 -822.653131 0.0917 BFGS: 405 15:36:04 -822.661136 0.0881 BFGS: 406 15:36:04 -822.668819 0.0841 BFGS: 407 15:36:04 -822.676149 0.0800 BFGS: 408 15:36:04 -822.683096 0.0755 BFGS: 409 15:36:04 -822.689614 0.0708 BFGS: 410 15:36:04 -822.695669 0.0658 BFGS: 411 15:36:04 -822.701232 0.0605 BFGS: 412 15:36:04 -822.706283 0.0548 BFGS: 413 15:36:04 -822.710772 0.0491 BFGS: 414 15:36:04 -822.714684 0.0430 BFGS: 415 15:36:05 -822.717983 0.0365 BFGS: 416 15:36:05 -822.720595 0.0298 BFGS: 417 15:36:05 -822.722491 0.0247 BFGS: 418 15:36:05 -822.723640 0.0185 BFGS: 419 15:36:05 -822.724002 0.0175 BFGS: 420 15:36:05 -822.724124 0.0174 BFGS: 421 15:36:05 -822.724417 0.0184 BFGS: 422 15:36:05 -822.724488 0.0192 BFGS: 423 15:36:05 -822.724507 0.0200 BFGS: 424 15:36:05 -822.724514 0.0200 BFGS: 425 15:36:05 -822.724526 0.0200 BFGS: 426 15:36:05 -822.724537 0.0202 BFGS: 427 15:36:06 -822.724544 0.0204 BFGS: 428 15:36:06 -822.724549 0.0205 BFGS: 429 15:36:06 -822.724552 0.0205 BFGS: 430 15:36:06 -822.724555 0.0205 BFGS: 431 15:36:06 -822.724559 0.0205 BFGS: 432 15:36:06 -822.724562 0.0205 BFGS: 433 15:36:06 -822.724564 0.0204 BFGS: 434 15:36:06 -822.724566 0.0204 BFGS: 435 15:36:06 -822.724567 0.0204 BFGS: 436 15:36:06 -822.724568 0.0204 BFGS: 437 15:36:07 -822.724569 0.0204 BFGS: 438 15:36:07 -822.724572 0.0204 BFGS: 439 15:36:07 -822.724577 0.0203 BFGS: 440 15:36:07 -822.724588 0.0201 BFGS: 441 15:36:07 -822.724607 0.0194 BFGS: 442 15:36:07 -822.724640 0.0184 BFGS: 443 15:36:07 -822.724695 0.0168 BFGS: 444 15:36:07 -822.724788 0.0181 BFGS: 445 15:36:07 -822.724946 0.0177 BFGS: 446 15:36:07 -822.725145 0.0142 BFGS: 447 15:36:07 -822.725351 0.0146 BFGS: 448 15:36:08 -822.725551 0.0136 BFGS: 449 15:36:08 -822.725717 0.0103 BFGS: 450 15:36:08 -822.725813 0.0068 BFGS: 451 15:36:08 -822.725840 0.0043 BFGS: 452 15:36:08 -822.725861 0.0021 BFGS: 453 15:36:08 -822.725865 0.0016 BFGS: 454 15:36:08 -822.725866 0.0011 BFGS: 455 15:36:08 -822.725867 0.0005 BFGS: 456 15:36:08 -822.725867 0.0002 BFGS: 457 15:36:08 -822.725867 0.0001 BFGS: 458 15:36:08 -822.725867 0.0001 BFGS: 459 15:36:09 -822.725867 0.0000 BFGS: 460 15:36:09 -822.725867 0.0000 BFGS: 461 15:36:09 -822.725867 0.0000 BFGS: 462 15:36:09 -822.725867 0.0000 BFGS: 463 15:36:09 -822.725867 0.0000 BFGS: 464 15:36:09 -822.725867 0.0000 BFGS: 465 15:36:09 -822.725867 0.0000 BFGS: 466 15:36:09 -822.725867 0.0000 BFGS: 467 15:36:09 -822.725867 0.0000 BFGS: 468 15:36:09 -822.725867 0.0000 BFGS: 469 15:36:09 -822.725867 0.0000 BFGS: 470 15:36:09 -822.725867 0.0000 BFGS: 471 15:36:10 -822.725867 0.0000 BFGS: 472 15:36:10 -822.725867 0.0000 BFGS: 473 15:36:10 -822.725867 0.0000 BFGS: 474 15:36:10 -822.725867 0.0000 BFGS: 475 15:36:10 -822.725867 0.0000 BFGS: 476 15:36:10 -822.725867 0.0000 BFGS: 477 15:36:10 -822.725867 0.0000 BFGS: 478 15:36:10 -822.725867 0.0000 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