element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 11:23:48 -227.341755 2.1080 BFGS: 1 11:23:48 -228.164912 1.2217 BFGS: 2 11:23:48 -228.589667 1.2729 BFGS: 3 11:23:48 -228.717843 1.3320 BFGS: 4 11:23:48 -228.899487 1.3533 BFGS: 5 11:23:48 -229.050841 1.3470 BFGS: 6 11:23:48 -229.186395 1.3316 BFGS: 7 11:23:48 -229.312540 1.3145 BFGS: 8 11:23:48 -229.433047 1.2989 BFGS: 9 11:23:48 -229.550294 1.2851 BFGS: 10 11:23:48 -229.665723 1.2723 BFGS: 11 11:23:48 -229.780017 1.2730 BFGS: 12 11:23:48 -229.893996 1.2874 BFGS: 13 11:23:48 -230.007952 1.3004 BFGS: 14 11:23:48 -230.121870 1.3109 BFGS: 15 11:23:48 -230.236015 1.3188 BFGS: 16 11:23:48 -230.350409 1.3260 BFGS: 17 11:23:48 -230.465080 1.3321 BFGS: 18 11:23:48 -230.580036 1.3379 BFGS: 19 11:23:48 -230.695352 1.3439 BFGS: 20 11:23:48 -230.811095 1.3500 BFGS: 21 11:23:48 -230.927309 1.3563 BFGS: 22 11:23:48 -231.043836 1.3628 BFGS: 23 11:23:48 -231.160776 1.3688 BFGS: 24 11:23:48 -231.278152 1.3746 BFGS: 25 11:23:48 -231.395931 1.3803 BFGS: 26 11:23:48 -231.514109 1.3862 BFGS: 27 11:23:48 -231.632552 1.3920 BFGS: 28 11:23:48 -231.751386 1.3978 BFGS: 29 11:23:48 -231.870722 1.4043 BFGS: 30 11:23:48 -231.990753 1.4113 BFGS: 31 11:23:48 -232.111586 1.4181 BFGS: 32 11:23:48 -232.233282 1.4246 BFGS: 33 11:23:48 -232.356004 1.4327 BFGS: 34 11:23:48 -232.480123 1.4405 BFGS: 35 11:23:49 -232.605588 1.4479 BFGS: 36 11:23:49 -232.732381 1.4550 BFGS: 37 11:23:49 -232.860500 1.4620 BFGS: 38 11:23:49 -232.989943 1.4687 BFGS: 39 11:23:49 -233.120655 1.4749 BFGS: 40 11:23:49 -233.252598 1.4809 BFGS: 41 11:23:49 -233.385755 1.4867 BFGS: 42 11:23:49 -233.520117 1.4923 BFGS: 43 11:23:49 -233.655667 1.4978 BFGS: 44 11:23:49 -233.792375 1.5029 BFGS: 45 11:23:49 -233.930202 1.5078 BFGS: 46 11:23:49 -234.069095 1.5123 BFGS: 47 11:23:49 -234.208987 1.5164 BFGS: 48 11:23:49 -234.349796 1.5200 BFGS: 49 11:23:49 -234.491424 1.5232 BFGS: 50 11:23:49 -234.633754 1.5258 BFGS: 51 11:23:49 -234.776654 1.5278 BFGS: 52 11:23:49 -234.920023 1.5295 BFGS: 53 11:23:49 -235.064454 1.5322 BFGS: 54 11:23:49 -235.210152 1.5350 BFGS: 55 11:23:49 -235.356747 1.5372 BFGS: 56 11:23:49 -235.503877 1.5382 BFGS: 57 11:23:49 -235.650822 1.5360 BFGS: 58 11:23:49 -235.796943 1.5294 BFGS: 59 11:23:49 -235.941629 1.5194 BFGS: 60 11:23:49 -236.084613 1.5065 BFGS: 61 11:23:49 -236.225309 1.4904 BFGS: 62 11:23:49 -236.363001 1.4696 BFGS: 63 11:23:49 -236.497438 1.4451 BFGS: 64 11:23:49 -236.628345 1.4174 BFGS: 65 11:23:49 -236.755600 1.3873 BFGS: 66 11:23:49 -236.879097 1.3549 BFGS: 67 11:23:49 -236.998835 1.3208 BFGS: 68 11:23:49 -237.114905 1.2872 BFGS: 69 11:23:49 -237.227508 1.2528 BFGS: 70 11:23:50 -237.336772 1.2179 BFGS: 71 11:23:50 -237.442631 1.1814 BFGS: 72 11:23:50 -237.545172 1.1444 BFGS: 73 11:23:50 -237.644684 1.1077 BFGS: 74 11:23:50 -237.741363 1.0712 BFGS: 75 11:23:51 -237.835451 1.0353 BFGS: 76 11:23:51 -237.927122 0.9998 BFGS: 77 11:23:51 -238.016569 0.9649 BFGS: 78 11:23:51 -238.103757 0.9291 BFGS: 79 11:23:52 -238.188572 0.8927 BFGS: 80 11:23:52 -238.271055 0.8555 BFGS: 81 11:23:52 -238.351309 0.8183 BFGS: 82 11:23:52 -238.429358 0.8203 BFGS: 83 11:23:52 -238.505321 0.8229 BFGS: 84 11:23:52 -238.579231 0.8259 BFGS: 85 11:23:53 -238.651234 0.8271 BFGS: 86 11:23:53 -238.721380 0.8286 BFGS: 87 11:23:53 -238.789835 0.8279 BFGS: 88 11:23:53 -238.856655 0.8275 BFGS: 89 11:23:53 -238.922017 0.8247 BFGS: 90 11:23:53 -238.985973 0.8222 BFGS: 91 11:23:54 -239.048694 0.8172 BFGS: 92 11:23:54 -239.110222 0.8124 BFGS: 93 11:23:54 -239.170710 0.8052 BFGS: 94 11:23:54 -239.230182 0.7982 BFGS: 95 11:23:54 -239.288769 0.7889 BFGS: 96 11:23:54 -239.346474 0.7797 BFGS: 97 11:23:54 -239.403403 0.7684 BFGS: 98 11:23:54 -239.459543 0.7572 BFGS: 99 11:23:55 -239.514972 0.7442 BFGS: 100 11:23:55 -239.569572 0.7313 BFGS: 101 11:23:55 -239.623403 0.7159 BFGS: 102 11:23:55 -239.676457 0.7000 BFGS: 103 11:23:55 -239.728752 0.6828 BFGS: 104 11:23:55 -239.780259 0.6652 BFGS: 105 11:23:55 -239.830985 0.6466 BFGS: 106 11:23:55 -239.880895 0.6277 BFGS: 107 11:23:56 -239.929988 0.6079 BFGS: 108 11:23:56 -239.978228 0.5880 BFGS: 109 11:23:56 -240.025633 0.5674 BFGS: 110 11:23:56 -240.072215 0.5474 BFGS: 111 11:23:56 -240.117957 0.5273 BFGS: 112 11:23:56 -240.162831 0.5112 BFGS: 113 11:23:56 -240.206826 0.4981 BFGS: 114 11:23:56 -240.249914 0.4842 BFGS: 115 11:23:56 -240.292095 0.4696 BFGS: 116 11:23:56 -240.333395 0.4546 BFGS: 117 11:23:56 -240.373797 0.4392 BFGS: 118 11:23:56 -240.413289 0.4234 BFGS: 119 11:23:56 -240.451861 0.4071 BFGS: 120 11:23:56 -240.489524 0.3919 BFGS: 121 11:23:56 -240.526315 0.3771 BFGS: 122 11:23:56 -240.562214 0.3616 BFGS: 123 11:23:57 -240.597222 0.3456 BFGS: 124 11:23:57 -240.631338 0.3487 BFGS: 125 11:23:57 -240.664563 0.3626 BFGS: 126 11:23:57 -240.696897 0.3760 BFGS: 127 11:23:57 -240.728342 0.3888 BFGS: 128 11:23:57 -240.758900 0.4010 BFGS: 129 11:23:57 -240.788574 0.4126 BFGS: 130 11:23:57 -240.817371 0.4236 BFGS: 131 11:23:57 -240.845298 0.4340 BFGS: 132 11:23:57 -240.872363 0.4436 BFGS: 133 11:23:57 -240.898579 0.4526 BFGS: 134 11:23:57 -240.923959 0.4608 BFGS: 135 11:23:58 -240.948520 0.4682 BFGS: 136 11:23:58 -240.972281 0.4748 BFGS: 137 11:23:58 -240.995267 0.4804 BFGS: 138 11:23:58 -241.017504 0.4851 BFGS: 139 11:23:58 -241.039026 0.4888 BFGS: 140 11:23:58 -241.059880 0.4909 BFGS: 141 11:23:58 -241.080072 0.4916 BFGS: 142 11:23:58 -241.099637 0.4911 BFGS: 143 11:23:58 -241.118624 0.4892 BFGS: 144 11:23:58 -241.137096 0.4856 BFGS: 145 11:23:58 -241.155129 0.4803 BFGS: 146 11:23:58 -241.172811 0.4730 BFGS: 147 11:23:59 -241.190250 0.4635 BFGS: 148 11:23:59 -241.207571 0.4514 BFGS: 149 11:23:59 -241.224852 0.4364 BFGS: 150 11:23:59 -241.242114 0.4189 BFGS: 151 11:23:59 -241.259508 0.3985 BFGS: 152 11:23:59 -241.277200 0.3749 BFGS: 153 11:23:59 -241.295353 0.3613 BFGS: 154 11:23:59 -241.314114 0.3622 BFGS: 155 11:23:59 -241.333605 0.3618 BFGS: 156 11:23:59 -241.353902 0.3599 BFGS: 157 11:23:59 -241.375054 0.3579 BFGS: 158 11:23:59 -241.396597 0.3547 BFGS: 159 11:23:59 -241.418305 0.3497 BFGS: 160 11:23:59 -241.439938 0.3432 BFGS: 161 11:23:59 -241.461244 0.3355 BFGS: 162 11:23:59 -241.482002 0.3272 BFGS: 163 11:23:59 -241.502063 0.3186 BFGS: 164 11:23:59 -241.521359 0.3103 BFGS: 165 11:23:59 -241.539824 0.3050 BFGS: 166 11:24:00 -241.557585 0.3043 BFGS: 167 11:24:00 -241.575558 0.3033 BFGS: 168 11:24:00 -241.593572 0.3022 BFGS: 169 11:24:00 -241.611641 0.3011 BFGS: 170 11:24:00 -241.629720 0.3000 BFGS: 171 11:24:00 -241.647727 0.2989 BFGS: 172 11:24:00 -241.665546 0.2977 BFGS: 173 11:24:00 -241.683008 0.2966 BFGS: 174 11:24:00 -241.699057 0.2956 BFGS: 175 11:24:00 -241.715454 0.2945 BFGS: 176 11:24:00 -241.731121 0.2932 BFGS: 177 11:24:00 -241.746339 0.2919 BFGS: 178 11:24:00 -241.761119 0.2904 BFGS: 179 11:24:00 -241.775484 0.2889 BFGS: 180 11:24:01 -241.789450 0.2872 BFGS: 181 11:24:01 -241.803025 0.2855 BFGS: 182 11:24:01 -241.816220 0.2836 BFGS: 183 11:24:01 -241.829039 0.2816 BFGS: 184 11:24:01 -241.841494 0.2797 BFGS: 185 11:24:01 -241.853566 0.2783 BFGS: 186 11:24:01 -241.865167 0.2769 BFGS: 187 11:24:01 -241.876440 0.2752 BFGS: 188 11:24:01 -241.887414 0.2769 BFGS: 189 11:24:01 -241.898164 0.2808 BFGS: 190 11:24:01 -241.908658 0.2843 BFGS: 191 11:24:01 -241.918915 0.2875 BFGS: 192 11:24:01 -241.928952 0.2905 BFGS: 193 11:24:01 -241.938792 0.2934 BFGS: 194 11:24:02 -241.948471 0.2958 BFGS: 195 11:24:02 -241.957986 0.2980 BFGS: 196 11:24:02 -241.967356 0.3000 BFGS: 197 11:24:02 -241.976605 0.3018 BFGS: 198 11:24:02 -241.985753 0.3033 BFGS: 199 11:24:02 -241.994820 0.3047 BFGS: 200 11:24:02 -242.003825 0.3059 BFGS: 201 11:24:02 -242.012785 0.3069 BFGS: 202 11:24:02 -242.021712 0.3078 BFGS: 203 11:24:02 -242.030621 0.3085 BFGS: 204 11:24:02 -242.039519 0.3091 BFGS: 205 11:24:02 -242.048414 0.3095 BFGS: 206 11:24:02 -242.057311 0.3098 BFGS: 207 11:24:02 -242.066216 0.3102 BFGS: 208 11:24:02 -242.075056 0.3111 BFGS: 209 11:24:02 -242.083570 0.3128 BFGS: 210 11:24:02 -242.092005 0.3145 BFGS: 211 11:24:02 -242.100406 0.3161 BFGS: 212 11:24:02 -242.108795 0.3177 BFGS: 213 11:24:02 -242.117182 0.3191 BFGS: 214 11:24:02 -242.125572 0.3204 BFGS: 215 11:24:03 -242.133969 0.3217 BFGS: 216 11:24:03 -242.142374 0.3229 BFGS: 217 11:24:03 -242.150787 0.3241 BFGS: 218 11:24:03 -242.159208 0.3251 BFGS: 219 11:24:03 -242.167635 0.3262 BFGS: 220 11:24:03 -242.176067 0.3272 BFGS: 221 11:24:03 -242.184501 0.3281 BFGS: 222 11:24:03 -242.192934 0.3290 BFGS: 223 11:24:03 -242.201364 0.3299 BFGS: 224 11:24:03 -242.209788 0.3308 BFGS: 225 11:24:03 -242.218203 0.3327 BFGS: 226 11:24:03 -242.226607 0.3347 BFGS: 227 11:24:03 -242.234996 0.3366 BFGS: 228 11:24:03 -242.243368 0.3385 BFGS: 229 11:24:03 -242.251720 0.3403 BFGS: 230 11:24:03 -242.260049 0.3422 BFGS: 231 11:24:03 -242.268362 0.3442 BFGS: 232 11:24:03 -242.277586 0.3466 BFGS: 233 11:24:03 -242.287417 0.3487 BFGS: 234 11:24:03 -242.297651 0.3502 BFGS: 235 11:24:03 -242.307991 0.3513 BFGS: 236 11:24:03 -242.318323 0.3520 BFGS: 237 11:24:03 -242.328557 0.3524 BFGS: 238 11:24:03 -242.338640 0.3526 BFGS: 239 11:24:03 -242.348531 0.3526 BFGS: 240 11:24:03 -242.358203 0.3525 BFGS: 241 11:24:03 -242.367640 0.3523 BFGS: 242 11:24:04 -242.376829 0.3520 BFGS: 243 11:24:04 -242.385764 0.3517 BFGS: 244 11:24:04 -242.394441 0.3514 BFGS: 245 11:24:04 -242.402858 0.3511 BFGS: 246 11:24:04 -242.411013 0.3507 BFGS: 247 11:24:04 -242.418907 0.3504 BFGS: 248 11:24:04 -242.426541 0.3500 BFGS: 249 11:24:04 -242.433916 0.3496 BFGS: 250 11:24:04 -242.441034 0.3493 BFGS: 251 11:24:04 -242.447895 0.3489 BFGS: 252 11:24:04 -242.454503 0.3486 BFGS: 253 11:24:04 -242.460858 0.3482 BFGS: 254 11:24:04 -242.466963 0.3479 BFGS: 255 11:24:04 -242.472821 0.3475 BFGS: 256 11:24:04 -242.478435 0.3472 BFGS: 257 11:24:04 -242.483806 0.3469 BFGS: 258 11:24:04 -242.488939 0.3466 BFGS: 259 11:24:04 -242.493840 0.3463 BFGS: 260 11:24:04 -242.498595 0.3461 BFGS: 261 11:24:04 -242.503183 0.3465 BFGS: 262 11:24:04 -242.507747 0.3470 BFGS: 263 11:24:04 -242.512304 0.3471 BFGS: 264 11:24:04 -242.516835 0.3476 BFGS: 265 11:24:05 -242.521342 0.3477 BFGS: 266 11:24:05 -242.525809 0.3477 BFGS: 267 11:24:05 -242.530238 0.3475 BFGS: 268 11:24:05 -242.534620 0.3471 BFGS: 269 11:24:05 -242.538957 0.3465 BFGS: 270 11:24:05 -242.543245 0.3458 BFGS: 271 11:24:05 -242.547485 0.3449 BFGS: 272 11:24:05 -242.551726 0.3439 BFGS: 273 11:24:05 -242.556333 0.3431 BFGS: 274 11:24:05 -242.561506 0.3419 BFGS: 275 11:24:05 -242.567137 0.3399 BFGS: 276 11:24:05 -242.573226 0.3371 BFGS: 277 11:24:05 -242.579756 0.3339 BFGS: 278 11:24:05 -242.586722 0.3300 BFGS: 279 11:24:05 -242.594117 0.3257 BFGS: 280 11:24:05 -242.601938 0.3209 BFGS: 281 11:24:05 -242.610182 0.3156 BFGS: 282 11:24:06 -242.618851 0.3100 BFGS: 283 11:24:06 -242.627943 0.3039 BFGS: 284 11:24:06 -242.637460 0.2975 BFGS: 285 11:24:06 -242.647401 0.2907 BFGS: 286 11:24:06 -242.657766 0.2836 BFGS: 287 11:24:06 -242.668552 0.2761 BFGS: 288 11:24:06 -242.679757 0.2684 BFGS: 289 11:24:06 -242.691374 0.2603 BFGS: 290 11:24:06 -242.703394 0.2518 BFGS: 291 11:24:06 -242.715807 0.2431 BFGS: 292 11:24:06 -242.728598 0.2341 BFGS: 293 11:24:06 -242.741750 0.2248 BFGS: 294 11:24:06 -242.755240 0.2152 BFGS: 295 11:24:06 -242.769043 0.2054 BFGS: 296 11:24:06 -242.783130 0.1953 BFGS: 297 11:24:06 -242.797469 0.1849 BFGS: 298 11:24:06 -242.812024 0.1744 BFGS: 299 11:24:06 -242.826755 0.1636 BFGS: 300 11:24:07 -242.841623 0.1527 BFGS: 301 11:24:07 -242.856439 0.1418 BFGS: 302 11:24:07 -242.870140 0.1303 BFGS: 303 11:24:07 -242.882806 0.1183 BFGS: 304 11:24:07 -242.894335 0.1059 BFGS: 305 11:24:07 -242.904904 0.0936 BFGS: 306 11:24:07 -242.914481 0.0886 BFGS: 307 11:24:07 -242.923171 0.0839 BFGS: 308 11:24:07 -242.930975 0.0792 BFGS: 309 11:24:07 -242.937999 0.0744 BFGS: 310 11:24:07 -242.944216 0.0694 BFGS: 311 11:24:07 -242.949697 0.0642 BFGS: 312 11:24:07 -242.954453 0.0587 BFGS: 313 11:24:08 -242.958541 0.0531 BFGS: 314 11:24:08 -242.961982 0.0472 BFGS: 315 11:24:08 -242.964825 0.0411 BFGS: 316 11:24:08 -242.967101 0.0347 BFGS: 317 11:24:08 -242.968862 0.0279 BFGS: 318 11:24:08 -242.970154 0.0328 BFGS: 319 11:24:08 -242.971051 0.0360 BFGS: 320 11:24:08 -242.971655 0.0359 BFGS: 321 11:24:08 -242.972063 0.0308 BFGS: 322 11:24:08 -242.972577 0.0178 BFGS: 323 11:24:08 -242.972890 0.0116 BFGS: 324 11:24:08 -242.972975 0.0101 BFGS: 325 11:24:09 -242.972995 0.0081 BFGS: 326 11:24:09 -242.973013 0.0068 BFGS: 327 11:24:09 -242.973071 0.0049 BFGS: 328 11:24:09 -242.973133 0.0051 BFGS: 329 11:24:09 -242.973175 0.0042 BFGS: 330 11:24:09 -242.973187 0.0034 BFGS: 331 11:24:09 -242.973191 0.0039 BFGS: 332 11:24:09 -242.973193 0.0039 BFGS: 333 11:24:09 -242.973194 0.0038 BFGS: 334 11:24:09 -242.973195 0.0036 BFGS: 335 11:24:09 -242.973195 0.0036 BFGS: 336 11:24:09 -242.973195 0.0036 BFGS: 337 11:24:09 -242.973195 0.0036 BFGS: 338 11:24:09 -242.973195 0.0038 BFGS: 339 11:24:09 -242.973195 0.0039 BFGS: 340 11:24:10 -242.973195 0.0042 BFGS: 341 11:24:10 -242.973195 0.0046 BFGS: 342 11:24:10 -242.973195 0.0052 BFGS: 343 11:24:10 -242.973197 0.0062 BFGS: 344 11:24:10 -242.973200 0.0075 BFGS: 345 11:24:10 -242.973206 0.0090 BFGS: 346 11:24:10 -242.973219 0.0095 BFGS: 347 11:24:10 -242.973235 0.0079 BFGS: 348 11:24:10 -242.973244 0.0038 BFGS: 349 11:24:10 -242.973247 0.0007 BFGS: 350 11:24:10 -242.973247 0.0000 BFGS: 351 11:24:10 -242.973247 0.0000 BFGS: 352 11:24:10 -242.973247 0.0000 BFGS: 353 11:24:11 -242.973247 0.0000 Minimization converged after 353 steps. Maximum force component: 6.019430241348521e-09 eV/Angstrom Maximum stress component: 8.340616241284011e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.25974100e-01 3.01479938e-32 6.73799239e-34] [1.00000000e+00 6.25974100e-01 0.00000000e+00] [3.74025900e-01 3.74025900e-01 0.00000000e+00] [3.74025900e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.74025900e-01 6.00418878e-34] [6.25974100e-01 6.25974100e-01 4.37660937e-34] [7.92860971e-01 2.07139029e-01 8.16339501e-36] [7.92860971e-01 5.85721941e-01 0.00000000e+00] [4.14278059e-01 2.07139029e-01 0.00000000e+00] [2.07139029e-01 7.92860971e-01 0.00000000e+00] [2.07139029e-01 4.14278059e-01 0.00000000e+00] [5.85721941e-01 7.92860971e-01 0.00000000e+00] [4.21262334e-01 5.78737666e-01 1.17240399e-35] [4.21262334e-01 8.42524669e-01 0.00000000e+00] [1.57475331e-01 5.78737666e-01 0.00000000e+00] [5.78737666e-01 4.21262334e-01 9.75023872e-36] [5.78737666e-01 1.57475331e-01 0.00000000e+00] [8.42524669e-01 4.21262334e-01 1.27539750e-35] [7.64301320e-01 2.35698680e-01 5.00000000e-01] [7.64301320e-01 5.28602641e-01 5.00000000e-01] [4.71397359e-01 2.35698680e-01 5.00000000e-01] [2.35698680e-01 7.64301320e-01 5.00000000e-01] [2.35698680e-01 4.71397359e-01 5.00000000e-01] [5.28602641e-01 7.64301320e-01 5.00000000e-01] [6.69408762e-01 1.25574681e-01 1.00000000e+00] [8.74425319e-01 5.43834081e-01 1.00000000e+00] [4.56165919e-01 3.30591238e-01 1.00000000e+00] [3.30591238e-01 8.74425319e-01 1.00000000e+00] [1.25574681e-01 4.56165919e-01 1.00000000e+00] [5.43834081e-01 6.69408762e-01 1.00000000e+00] [1.25574681e-01 6.69408762e-01 1.26439237e-10] [5.43834081e-01 8.74425319e-01 1.26439239e-10] [3.30591238e-01 4.56165919e-01 1.26439239e-10] [8.74425319e-01 3.30591238e-01 1.26439239e-10] [4.56165919e-01 1.25574681e-01 1.26439239e-10] [6.69408762e-01 5.43834081e-01 1.26439239e-10]] cellpar = Cell([[14.162915533432846, -9.036711031611532e-17, -5.48851411387692e-37], [-7.081457766716423, 12.265444643606084, 1.58356877349812e-36], [1.1295889676397832e-36, -1.2379029099258394e-36, 5.45259461262218]]) forces = [[ 9.53898970e-10 -6.12509758e-27 -2.86755915e-30] [-4.76949485e-10 8.26100741e-10 1.43377957e-30] [-4.76949485e-10 -8.26100741e-10 -3.94289383e-30] [-9.53898970e-10 6.15069795e-27 1.07533468e-30] [ 4.76949485e-10 -8.26100741e-10 -3.58444893e-31] [ 4.76949485e-10 8.26100741e-10 1.79222447e-30] [-7.88098312e-10 4.55008773e-10 -1.79222447e-31] [ 6.79025428e-27 -9.10017545e-10 -4.48056117e-31] [ 7.88098312e-10 4.55008773e-10 -7.16889787e-31] [ 7.88098312e-10 -4.55008773e-10 5.37667340e-31] [-9.83159507e-26 9.10017545e-10 3.58444893e-31] [-7.88098312e-10 -4.55008773e-10 2.68833670e-31] [-4.58931934e-09 2.64964476e-09 4.60656432e-46] [ 2.56767906e-25 -5.29928951e-09 2.15066936e-30] [ 4.58931934e-09 2.64964476e-09 -3.58444893e-31] [ 4.58931934e-09 -2.64964476e-09 -3.58444893e-31] [ 9.84003012e-25 5.29928951e-09 3.58444893e-31] [-4.58931934e-09 -2.64964476e-09 -1.79222447e-30] [-6.65164297e-10 3.84032786e-10 1.43377957e-30] [ 1.90480267e-25 -7.68065572e-10 3.58444893e-31] [ 6.65164297e-10 3.84032786e-10 -1.07533468e-30] [ 6.65164297e-10 -3.84032786e-10 3.58444893e-31] [-8.70826907e-26 7.68065572e-10 -3.58444893e-31] [-6.65164297e-10 -3.84032786e-10 -1.52125308e-47] [-1.18989292e-09 -6.01943024e-09 4.81647931e-10] [ 5.80792596e-09 1.97923763e-09 4.81647931e-10] [-4.61803305e-09 4.04019262e-09 4.81647931e-10] [ 1.18989292e-09 6.01943024e-09 4.81647931e-10] [-5.80792596e-09 -1.97923763e-09 4.81647931e-10] [ 4.61803305e-09 -4.04019262e-09 4.81647931e-10] [-4.61803305e-09 -4.04019262e-09 -4.81647931e-10] [-1.18989292e-09 6.01943024e-09 -4.81647931e-10] [ 5.80792596e-09 -1.97923763e-09 -4.81647931e-10] [ 4.61803305e-09 4.04019262e-09 -4.81647931e-10] [ 1.18989292e-09 -6.01943024e-09 -4.81647931e-10] [-5.80792596e-09 1.97923763e-09 -4.81647931e-10]] stress = [-8.34061624e-11 -8.34061624e-11 -4.50085523e-11 6.14345523e-34 2.12815532e-34 -1.47633135e-26] energy per atom = -6.7492568521342315 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 11:24:14 -217.844201 10.5174 BFGS: 1 11:24:14 -220.513764 5.8079 BFGS: 2 11:24:14 -222.227186 2.4427 BFGS: 3 11:24:14 -222.988455 2.3891 BFGS: 4 11:24:14 -223.320123 2.5513 BFGS: 5 11:24:14 -223.593051 2.6354 BFGS: 6 11:24:14 -223.848405 2.6859 BFGS: 7 11:24:14 -224.094128 2.7194 BFGS: 8 11:24:14 -224.332579 2.7435 BFGS: 9 11:24:15 -224.564402 2.7558 BFGS: 10 11:24:15 -224.790324 2.7663 BFGS: 11 11:24:15 -225.010901 2.7741 BFGS: 12 11:24:15 -225.226801 2.7799 BFGS: 13 11:24:15 -225.438595 2.7841 BFGS: 14 11:24:15 -225.646810 2.7871 BFGS: 15 11:24:15 -225.851928 2.7889 BFGS: 16 11:24:15 -226.054385 2.7899 BFGS: 17 11:24:15 -226.254580 2.7901 BFGS: 18 11:24:15 -226.452914 2.7897 BFGS: 19 11:24:15 -226.649658 2.7887 BFGS: 20 11:24:15 -226.845087 2.7879 BFGS: 21 11:24:15 -227.039326 2.7869 BFGS: 22 11:24:15 -227.232566 2.7853 BFGS: 23 11:24:15 -227.425023 2.7834 BFGS: 24 11:24:15 -227.616802 2.7797 BFGS: 25 11:24:16 -227.807916 2.7741 BFGS: 26 11:24:16 -227.998628 2.7676 BFGS: 27 11:24:16 -228.188956 2.7605 BFGS: 28 11:24:16 -228.378961 2.7529 BFGS: 29 11:24:16 -228.568709 2.7447 BFGS: 30 11:24:16 -228.758269 2.7361 BFGS: 31 11:24:16 -228.947700 2.7266 BFGS: 32 11:24:16 -229.136843 2.7152 BFGS: 33 11:24:16 -229.325614 2.7018 BFGS: 34 11:24:16 -229.513878 2.6873 BFGS: 35 11:24:16 -229.701636 2.6739 BFGS: 36 11:24:16 -229.888716 2.6603 BFGS: 37 11:24:16 -230.075036 2.6450 BFGS: 38 11:24:16 -230.260284 2.6272 BFGS: 39 11:24:16 -230.444546 2.6086 BFGS: 40 11:24:16 -230.627692 2.5894 BFGS: 41 11:24:16 -230.809722 2.5694 BFGS: 42 11:24:17 -230.990478 2.5469 BFGS: 43 11:24:17 -231.169750 2.5236 BFGS: 44 11:24:17 -231.347432 2.4996 BFGS: 45 11:24:17 -231.523532 2.4750 BFGS: 46 11:24:17 -231.698004 2.4497 BFGS: 47 11:24:17 -231.870768 2.4254 BFGS: 48 11:24:17 -232.041664 2.4007 BFGS: 49 11:24:17 -232.210627 2.3753 BFGS: 50 11:24:17 -232.377583 2.3492 BFGS: 51 11:24:17 -232.542457 2.3224 BFGS: 52 11:24:17 -232.705178 2.2950 BFGS: 53 11:24:18 -232.865675 2.2670 BFGS: 54 11:24:18 -233.023881 2.2385 BFGS: 55 11:24:18 -233.179733 2.2096 BFGS: 56 11:24:18 -233.333174 2.1803 BFGS: 57 11:24:18 -233.484154 2.1508 BFGS: 58 11:24:18 -233.632634 2.1211 BFGS: 59 11:24:18 -233.778586 2.0915 BFGS: 60 11:24:18 -233.921992 2.0621 BFGS: 61 11:24:18 -234.062852 2.0329 BFGS: 62 11:24:18 -234.201176 2.0043 BFGS: 63 11:24:18 -234.336991 1.9763 BFGS: 64 11:24:18 -234.470347 1.9494 BFGS: 65 11:24:18 -234.601283 1.9235 BFGS: 66 11:24:19 -234.729860 1.8987 BFGS: 67 11:24:19 -234.856160 1.8751 BFGS: 68 11:24:19 -234.980274 1.8528 BFGS: 69 11:24:19 -235.102307 1.8320 BFGS: 70 11:24:19 -235.222374 1.8125 BFGS: 71 11:24:19 -235.340595 1.7944 BFGS: 72 11:24:19 -235.457095 1.7776 BFGS: 73 11:24:19 -235.571992 1.7618 BFGS: 74 11:24:19 -235.685396 1.7469 BFGS: 75 11:24:19 -235.797396 1.7327 BFGS: 76 11:24:20 -235.907907 1.7165 BFGS: 77 11:24:20 -236.017011 1.7004 BFGS: 78 11:24:20 -236.124638 1.6844 BFGS: 79 11:24:20 -236.230801 1.6684 BFGS: 80 11:24:20 -236.335448 1.6525 BFGS: 81 11:24:20 -236.438547 1.6366 BFGS: 82 11:24:20 -236.540043 1.6206 BFGS: 83 11:24:20 -236.639850 1.6035 BFGS: 84 11:24:20 -236.737681 1.5846 BFGS: 85 11:24:21 -236.833502 1.5655 BFGS: 86 11:24:21 -236.927232 1.5462 BFGS: 87 11:24:21 -237.018801 1.5268 BFGS: 88 11:24:21 -237.108144 1.5072 BFGS: 89 11:24:21 -237.195211 1.4875 BFGS: 90 11:24:21 -237.279961 1.4677 BFGS: 91 11:24:21 -237.362365 1.4478 BFGS: 92 11:24:21 -237.442414 1.4278 BFGS: 93 11:24:21 -237.520111 1.4076 BFGS: 94 11:24:21 -237.595479 1.3873 BFGS: 95 11:24:21 -237.668558 1.3668 BFGS: 96 11:24:21 -237.739487 1.3483 BFGS: 97 11:24:21 -237.808633 1.3316 BFGS: 98 11:24:21 -237.876017 1.3149 BFGS: 99 11:24:22 -237.941690 1.2981 BFGS: 100 11:24:22 -238.005695 1.2813 BFGS: 101 11:24:22 -238.068280 1.2676 BFGS: 102 11:24:22 -238.129580 1.2543 BFGS: 103 11:24:22 -238.189586 1.2411 BFGS: 104 11:24:22 -238.248336 1.2277 BFGS: 105 11:24:22 -238.305868 1.2144 BFGS: 106 11:24:22 -238.362298 1.2030 BFGS: 107 11:24:22 -238.417757 1.1935 BFGS: 108 11:24:22 -238.472249 1.1843 BFGS: 109 11:24:22 -238.525814 1.1752 BFGS: 110 11:24:23 -238.578493 1.1661 BFGS: 111 11:24:23 -238.630327 1.1570 BFGS: 112 11:24:23 -238.681352 1.1478 BFGS: 113 11:24:23 -238.731605 1.1385 BFGS: 114 11:24:23 -238.781122 1.1291 BFGS: 115 11:24:23 -238.829937 1.1196 BFGS: 116 11:24:23 -238.878083 1.1100 BFGS: 117 11:24:23 -238.925594 1.1003 BFGS: 118 11:24:23 -238.972503 1.0904 BFGS: 119 11:24:23 -239.018839 1.0804 BFGS: 120 11:24:23 -239.064633 1.0703 BFGS: 121 11:24:24 -239.109913 1.0601 BFGS: 122 11:24:24 -239.154704 1.0498 BFGS: 123 11:24:24 -239.199030 1.0394 BFGS: 124 11:24:24 -239.242914 1.0288 BFGS: 125 11:24:24 -239.286376 1.0182 BFGS: 126 11:24:24 -239.329433 1.0075 BFGS: 127 11:24:24 -239.372101 0.9968 BFGS: 128 11:24:24 -239.414393 0.9860 BFGS: 129 11:24:24 -239.456322 0.9751 BFGS: 130 11:24:24 -239.497897 0.9642 BFGS: 131 11:24:24 -239.539127 0.9532 BFGS: 132 11:24:24 -239.580016 0.9422 BFGS: 133 11:24:24 -239.620572 0.9312 BFGS: 134 11:24:25 -239.660796 0.9201 BFGS: 135 11:24:25 -239.700692 0.9091 BFGS: 136 11:24:25 -239.740260 0.8980 BFGS: 137 11:24:25 -239.779500 0.8869 BFGS: 138 11:24:25 -239.818412 0.8759 BFGS: 139 11:24:25 -239.856994 0.8648 BFGS: 140 11:24:25 -239.895243 0.8537 BFGS: 141 11:24:25 -239.933156 0.8427 BFGS: 142 11:24:25 -239.970730 0.8316 BFGS: 143 11:24:25 -240.007960 0.8206 BFGS: 144 11:24:25 -240.044843 0.8096 BFGS: 145 11:24:26 -240.081374 0.7986 BFGS: 146 11:24:26 -240.117548 0.7876 BFGS: 147 11:24:26 -240.153359 0.7767 BFGS: 148 11:24:26 -240.188804 0.7657 BFGS: 149 11:24:26 -240.223877 0.7548 BFGS: 150 11:24:26 -240.258574 0.7440 BFGS: 151 11:24:26 -240.292889 0.7331 BFGS: 152 11:24:26 -240.326818 0.7223 BFGS: 153 11:24:26 -240.360356 0.7115 BFGS: 154 11:24:26 -240.393500 0.7008 BFGS: 155 11:24:26 -240.426246 0.6900 BFGS: 156 11:24:26 -240.458589 0.6794 BFGS: 157 11:24:27 -240.490527 0.6687 BFGS: 158 11:24:27 -240.522056 0.6581 BFGS: 159 11:24:27 -240.553174 0.6475 BFGS: 160 11:24:27 -240.583878 0.6369 BFGS: 161 11:24:27 -240.614165 0.6264 BFGS: 162 11:24:27 -240.644035 0.6159 BFGS: 163 11:24:27 -240.673486 0.6056 BFGS: 164 11:24:27 -240.702544 0.5964 BFGS: 165 11:24:27 -240.731226 0.5877 BFGS: 166 11:24:27 -240.759529 0.5790 BFGS: 167 11:24:27 -240.787465 0.5710 BFGS: 168 11:24:27 -240.815062 0.5637 BFGS: 169 11:24:28 -240.842314 0.5564 BFGS: 170 11:24:28 -240.869227 0.5492 BFGS: 171 11:24:28 -240.895806 0.5420 BFGS: 172 11:24:28 -240.922057 0.5349 BFGS: 173 11:24:28 -240.947984 0.5278 BFGS: 174 11:24:28 -240.973590 0.5207 BFGS: 175 11:24:28 -240.998893 0.5145 BFGS: 176 11:24:28 -241.023923 0.5088 BFGS: 177 11:24:28 -241.048678 0.5032 BFGS: 178 11:24:28 -241.073165 0.4977 BFGS: 179 11:24:28 -241.097393 0.4922 BFGS: 180 11:24:28 -241.121368 0.4867 BFGS: 181 11:24:28 -241.145094 0.4813 BFGS: 182 11:24:28 -241.168577 0.4759 BFGS: 183 11:24:29 -241.191822 0.4717 BFGS: 184 11:24:29 -241.214831 0.4715 BFGS: 185 11:24:29 -241.237610 0.4714 BFGS: 186 11:24:29 -241.260161 0.4712 BFGS: 187 11:24:29 -241.282488 0.4710 BFGS: 188 11:24:29 -241.304594 0.4707 BFGS: 189 11:24:29 -241.326481 0.4704 BFGS: 190 11:24:29 -241.348153 0.4701 BFGS: 191 11:24:29 -241.369612 0.4698 BFGS: 192 11:24:29 -241.390860 0.4694 BFGS: 193 11:24:29 -241.411901 0.4691 BFGS: 194 11:24:29 -241.432735 0.4686 BFGS: 195 11:24:29 -241.453367 0.4682 BFGS: 196 11:24:29 -241.473796 0.4677 BFGS: 197 11:24:30 -241.494027 0.4672 BFGS: 198 11:24:30 -241.514059 0.4666 BFGS: 199 11:24:30 -241.533896 0.4660 BFGS: 200 11:24:30 -241.553539 0.4654 BFGS: 201 11:24:30 -241.572990 0.4647 BFGS: 202 11:24:30 -241.592250 0.4640 BFGS: 203 11:24:30 -241.611322 0.4633 BFGS: 204 11:24:30 -241.630206 0.4625 BFGS: 205 11:24:30 -241.648904 0.4617 BFGS: 206 11:24:30 -241.667417 0.4609 BFGS: 207 11:24:30 -241.685747 0.4600 BFGS: 208 11:24:30 -241.703896 0.4590 BFGS: 209 11:24:30 -241.721864 0.4581 BFGS: 210 11:24:30 -241.739653 0.4571 BFGS: 211 11:24:31 -241.757264 0.4560 BFGS: 212 11:24:31 -241.774698 0.4549 BFGS: 213 11:24:31 -241.791956 0.4538 BFGS: 214 11:24:31 -241.808953 0.4528 BFGS: 215 11:24:31 -241.825752 0.4513 BFGS: 216 11:24:31 -241.842338 0.4491 BFGS: 217 11:24:31 -241.858751 0.4462 BFGS: 218 11:24:31 -241.874967 0.4428 BFGS: 219 11:24:31 -241.890972 0.4389 BFGS: 220 11:24:31 -241.906749 0.4347 BFGS: 221 11:24:31 -241.922286 0.4301 BFGS: 222 11:24:31 -241.937568 0.4252 BFGS: 223 11:24:31 -241.952582 0.4200 BFGS: 224 11:24:31 -241.967316 0.4146 BFGS: 225 11:24:32 -241.981758 0.4090 BFGS: 226 11:24:32 -241.995902 0.4031 BFGS: 227 11:24:32 -242.009790 0.3967 BFGS: 228 11:24:32 -242.023437 0.3900 BFGS: 229 11:24:32 -242.036825 0.3831 BFGS: 230 11:24:32 -242.049943 0.3759 BFGS: 231 11:24:32 -242.062779 0.3685 BFGS: 232 11:24:32 -242.075324 0.3609 BFGS: 233 11:24:32 -242.087568 0.3531 BFGS: 234 11:24:32 -242.099503 0.3452 BFGS: 235 11:24:32 -242.111147 0.3369 BFGS: 236 11:24:32 -242.122570 0.3284 BFGS: 237 11:24:32 -242.133776 0.3196 BFGS: 238 11:24:33 -242.144755 0.3106 BFGS: 239 11:24:33 -242.155502 0.3015 BFGS: 240 11:24:33 -242.166011 0.2922 BFGS: 241 11:24:33 -242.176277 0.2828 BFGS: 242 11:24:33 -242.186294 0.2734 BFGS: 243 11:24:33 -242.196060 0.2638 BFGS: 244 11:24:33 -242.205570 0.2541 BFGS: 245 11:24:33 -242.214822 0.2443 BFGS: 246 11:24:33 -242.223814 0.2345 BFGS: 247 11:24:33 -242.232545 0.2246 BFGS: 248 11:24:33 -242.241012 0.2147 BFGS: 249 11:24:33 -242.249216 0.2047 BFGS: 250 11:24:33 -242.257156 0.1947 BFGS: 251 11:24:33 -242.264833 0.1846 BFGS: 252 11:24:34 -242.272247 0.1745 BFGS: 253 11:24:34 -242.279400 0.1644 BFGS: 254 11:24:34 -242.286293 0.1543 BFGS: 255 11:24:34 -242.292928 0.1441 BFGS: 256 11:24:34 -242.299308 0.1339 BFGS: 257 11:24:34 -242.305435 0.1238 BFGS: 258 11:24:34 -242.311313 0.1136 BFGS: 259 11:24:34 -242.316944 0.1034 BFGS: 260 11:24:34 -242.322335 0.0932 BFGS: 261 11:24:34 -242.327487 0.0831 BFGS: 262 11:24:34 -242.332408 0.0729 BFGS: 263 11:24:34 -242.337102 0.0636 BFGS: 264 11:24:34 -242.341580 0.0626 BFGS: 265 11:24:34 -242.345848 0.0618 BFGS: 266 11:24:35 -242.349913 0.0611 BFGS: 267 11:24:35 -242.353783 0.0606 BFGS: 268 11:24:35 -242.357467 0.0602 BFGS: 269 11:24:35 -242.360973 0.0600 BFGS: 270 11:24:35 -242.364310 0.0599 BFGS: 271 11:24:35 -242.367488 0.0600 BFGS: 272 11:24:35 -242.370518 0.0603 BFGS: 273 11:24:35 -242.373409 0.0608 BFGS: 274 11:24:35 -242.376173 0.0615 BFGS: 275 11:24:35 -242.378820 0.0623 BFGS: 276 11:24:35 -242.381364 0.0679 BFGS: 277 11:24:35 -242.383815 0.0775 BFGS: 278 11:24:35 -242.386186 0.0871 BFGS: 279 11:24:36 -242.388490 0.0965 BFGS: 280 11:24:36 -242.390738 0.1059 BFGS: 281 11:24:36 -242.392943 0.1153 BFGS: 282 11:24:36 -242.395115 0.1245 BFGS: 283 11:24:36 -242.397268 0.1337 BFGS: 284 11:24:36 -242.399411 0.1428 BFGS: 285 11:24:36 -242.401551 0.1518 BFGS: 286 11:24:36 -242.403469 0.1603 BFGS: 287 11:24:36 -242.405108 0.1687 BFGS: 288 11:24:36 -242.406608 0.1767 BFGS: 289 11:24:36 -242.408158 0.1844 BFGS: 290 11:24:36 -242.410030 0.1914 BFGS: 291 11:24:36 -242.412551 0.1973 BFGS: 292 11:24:36 -242.416073 0.2015 BFGS: 293 11:24:36 -242.420967 0.2029 BFGS: 294 11:24:37 -242.427642 0.2000 BFGS: 295 11:24:37 -242.436595 0.1899 BFGS: 296 11:24:37 -242.448528 0.1666 BFGS: 297 11:24:37 -242.463154 0.1750 BFGS: 298 11:24:37 -242.475082 0.2055 BFGS: 299 11:24:37 -242.484631 0.2091 BFGS: 300 11:24:37 -242.489867 0.1945 BFGS: 301 11:24:37 -242.494234 0.1740 BFGS: 302 11:24:37 -242.497995 0.1506 BFGS: 303 11:24:37 -242.501176 0.1250 BFGS: 304 11:24:37 -242.503768 0.0968 BFGS: 305 11:24:37 -242.505757 0.0700 BFGS: 306 11:24:37 -242.507145 0.0552 BFGS: 307 11:24:37 -242.507826 0.0434 BFGS: 308 11:24:37 -242.509088 0.0519 BFGS: 309 11:24:37 -242.509910 0.0494 BFGS: 310 11:24:38 -242.510213 0.0363 BFGS: 311 11:24:38 -242.510299 0.0267 BFGS: 312 11:24:38 -242.510384 0.0169 BFGS: 313 11:24:38 -242.510513 0.0195 BFGS: 314 11:24:38 -242.510665 0.0199 BFGS: 315 11:24:38 -242.510798 0.0187 BFGS: 316 11:24:38 -242.510881 0.0151 BFGS: 317 11:24:38 -242.510922 0.0078 BFGS: 318 11:24:38 -242.510935 0.0042 BFGS: 319 11:24:38 -242.510939 0.0032 BFGS: 320 11:24:38 -242.510942 0.0026 BFGS: 321 11:24:38 -242.510946 0.0022 BFGS: 322 11:24:38 -242.510952 0.0032 BFGS: 323 11:24:38 -242.510959 0.0042 BFGS: 324 11:24:38 -242.510962 0.0030 BFGS: 325 11:24:38 -242.510963 0.0017 BFGS: 326 11:24:39 -242.510964 0.0006 BFGS: 327 11:24:39 -242.510964 0.0003 BFGS: 328 11:24:39 -242.510964 0.0002 BFGS: 329 11:24:39 -242.510964 0.0001 BFGS: 330 11:24:39 -242.510964 0.0000 BFGS: 331 11:24:39 -242.510964 0.0000 BFGS: 332 11:24:39 -242.510964 0.0000 BFGS: 333 11:24:39 -242.510964 0.0000 Minimization converged after 333 steps. Maximum force component: 4.610247064954142e-09 eV/Angstrom Maximum stress component: 7.165460682125752e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.28439731e-01 2.71431324e-32 2.94181321e-34] [1.00000000e+00 6.28439731e-01 2.75907446e-35] [3.71560269e-01 3.71560269e-01 5.55339527e-34] [3.71560269e-01 0.00000000e+00 6.52856834e-34] [1.00000000e+00 3.71560269e-01 0.00000000e+00] [6.28439731e-01 6.28439731e-01 3.57124272e-34] [5.81351541e-01 4.18648459e-01 0.00000000e+00] [5.81351541e-01 1.62703082e-01 2.61574125e-35] [8.37296918e-01 4.18648459e-01 4.55859876e-36] [4.18648459e-01 5.81351541e-01 4.14871446e-35] [4.18648459e-01 8.37296918e-01 6.09024277e-35] [1.62703082e-01 5.81351541e-01 0.00000000e+00] [2.10018819e-01 7.89981181e-01 7.59420865e-36] [2.10018819e-01 4.20037638e-01 8.27144559e-35] [5.79962362e-01 7.89981181e-01 4.76468952e-35] [7.89981181e-01 2.10018819e-01 1.51942445e-35] [7.89981181e-01 5.79962362e-01 9.32560076e-35] [4.20037638e-01 2.10018819e-01 4.48632340e-35] [5.62629557e-01 4.37370443e-01 5.00000000e-01] [5.62629557e-01 1.25259114e-01 5.00000000e-01] [8.74740886e-01 4.37370443e-01 5.00000000e-01] [4.37370443e-01 5.62629557e-01 5.00000000e-01] [4.37370443e-01 8.74740886e-01 5.00000000e-01] [1.25259114e-01 5.62629557e-01 5.00000000e-01] [5.41744288e-01 8.75849593e-01 3.24916962e-11] [1.24150407e-01 6.65894695e-01 3.24916963e-11] [3.34105305e-01 4.58255712e-01 3.24916967e-11] [4.58255712e-01 1.24150407e-01 3.24916963e-11] [8.75849593e-01 3.34105305e-01 3.24916963e-11] [6.65894695e-01 5.41744288e-01 3.24916963e-11] [8.75849593e-01 5.41744288e-01 1.00000000e+00] [6.65894695e-01 1.24150407e-01 1.00000000e+00] [4.58255712e-01 3.34105305e-01 1.00000000e+00] [1.24150407e-01 4.58255712e-01 1.00000000e+00] [3.34105305e-01 8.75849593e-01 1.00000000e+00] [5.41744288e-01 6.65894695e-01 1.00000000e+00]] cellpar = Cell([[14.15773003572811, -4.5904583539766274e-17, 1.3390315875120827e-37], [-7.078865017864055, 12.260953870862494, 1.419962875560173e-36], [1.3803785499713569e-36, -1.8022713930851685e-36, 5.45877773295494]]) forces = [[-1.01340386e-09 3.26003667e-27 -8.97128405e-32] [ 5.06701932e-10 -8.77633490e-10 8.97128405e-32] [ 5.06701932e-10 8.77633490e-10 -2.69138521e-31] [ 1.01340386e-09 -3.25681261e-27 6.27989883e-31] [-5.06701932e-10 8.77633490e-10 -3.58851362e-31] [-5.06701932e-10 -8.77633490e-10 1.79425681e-31] [ 3.99259108e-09 -2.30512353e-09 -2.69138521e-31] [ 5.00826842e-25 4.61024706e-09 -8.97128405e-32] [-3.99259108e-09 -2.30512353e-09 -3.58851362e-31] [-3.99259108e-09 2.30512353e-09 5.38277043e-31] [-5.00826842e-25 -4.61024706e-09 3.58851362e-31] [ 3.99259108e-09 2.30512353e-09 -1.79425681e-31] [ 3.44938407e-09 -1.99150282e-09 6.27989883e-31] [ 2.34181033e-26 3.98300564e-09 -8.97128405e-32] [-3.44938407e-09 -1.99150282e-09 -1.79425681e-31] [-3.44938407e-09 1.99150282e-09 -8.97128405e-32] [ 2.42034591e-26 -3.98300564e-09 -4.48564202e-31] [ 3.44938407e-09 1.99150282e-09 -5.38277043e-31] [ 2.49892038e-10 -1.44275236e-10 9.86841245e-31] [ 1.63909986e-27 2.88550471e-10 -2.69138521e-31] [-2.49892038e-10 -1.44275236e-10 1.79425681e-31] [-2.49892038e-10 1.44275236e-10 3.58851362e-31] [-1.63909986e-27 -2.88550471e-10 -1.79425681e-31] [ 2.49892038e-10 1.44275236e-10 1.98600615e-47] [ 1.58968226e-09 4.25434579e-09 -9.64496432e-11] [-4.47921266e-09 -7.50467676e-10 -9.64496432e-11] [ 2.88953040e-09 -3.50387811e-09 -9.64496432e-11] [-1.58968226e-09 -4.25434579e-09 -9.64496432e-11] [ 4.47921266e-09 7.50467676e-10 -9.64496432e-11] [-2.88953040e-09 3.50387811e-09 -9.64496432e-11] [ 2.88953040e-09 3.50387811e-09 9.64496432e-11] [ 1.58968226e-09 -4.25434579e-09 9.64496432e-11] [-4.47921266e-09 7.50467676e-10 9.64496432e-11] [-2.88953040e-09 -3.50387811e-09 9.64496432e-11] [-1.58968226e-09 4.25434579e-09 9.64496432e-11] [ 4.47921266e-09 -7.50467676e-10 9.64496432e-11]] stress = [-7.16546068e-11 -7.16546068e-11 -1.14141014e-12 9.82199068e-34 -4.25304672e-34 2.92303830e-26] energy per atom = -6.736415669991929 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_j2lm_n, while relaxed is A2B_hP36_191_j2lm_p. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_j2lm_n, while relaxed is A2B_hP36_191_j2lm_p. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.