element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 02:26:58 -2504.674107 30.1147 BFGS: 1 02:26:58 -2507.985251 30.0109 BFGS: 2 02:26:58 -2510.452873 29.9106 BFGS: 3 02:26:59 -2512.372979 29.8150 BFGS: 4 02:26:59 -2513.904419 29.7239 BFGS: 5 02:26:59 -2515.139261 29.6367 BFGS: 6 02:26:59 -2516.152745 29.5520 BFGS: 7 02:26:59 -2516.979378 29.4698 BFGS: 8 02:26:59 -2517.653689 29.3897 BFGS: 9 02:26:59 -2518.196595 29.3113 BFGS: 10 02:26:59 -2518.634806 29.2344 BFGS: 11 02:26:59 -2518.991447 29.1587 BFGS: 12 02:26:59 -2519.275514 29.0841 BFGS: 13 02:26:59 -2519.494252 29.0104 BFGS: 14 02:27:00 -2519.669834 28.9375 BFGS: 15 02:27:00 -2519.807058 28.8654 BFGS: 16 02:27:01 -2519.911195 28.7938 BFGS: 17 02:27:01 -2519.993014 28.7227 BFGS: 18 02:27:01 -2520.057721 28.6521 BFGS: 19 02:27:02 -2520.108656 28.5820 BFGS: 20 02:27:02 -2520.163003 28.5121 BFGS: 21 02:27:02 -2520.225634 28.4422 BFGS: 22 02:27:03 -2520.289905 28.3727 BFGS: 23 02:27:03 -2520.364819 28.3033 BFGS: 24 02:27:04 -2520.447310 28.2388 BFGS: 25 02:27:05 -2520.549834 28.1829 BFGS: 26 02:27:07 -2520.667587 28.1270 BFGS: 27 02:27:07 -2520.794282 28.0712 BFGS: 28 02:27:08 -2520.939832 28.0152 BFGS: 29 02:27:09 -2521.086969 27.9594 BFGS: 30 02:27:10 -2521.250691 27.9034 BFGS: 31 02:27:11 -2521.413819 27.8477 BFGS: 32 02:27:13 -2521.602871 27.7915 BFGS: 33 02:27:14 -2521.800478 27.7354 BFGS: 34 02:27:15 -2522.006087 27.6793 BFGS: 35 02:27:16 -2522.196953 27.6235 BFGS: 36 02:27:16 -2522.422097 27.5672 BFGS: 37 02:27:17 -2522.647699 27.5110 BFGS: 38 02:27:18 -2522.884590 27.4546 BFGS: 39 02:27:18 -2523.120844 27.3984 BFGS: 40 02:27:19 -2523.345560 27.3424 BFGS: 41 02:27:20 -2523.596583 27.2861 BFGS: 42 02:27:21 -2523.845978 27.2298 BFGS: 43 02:27:22 -2524.101696 27.1735 BFGS: 44 02:27:22 -2524.358081 27.1173 BFGS: 45 02:27:23 -2524.614929 27.0611 BFGS: 46 02:27:25 -2524.872183 27.0050 BFGS: 47 02:27:26 -2525.132419 26.9491 BFGS: 48 02:27:27 -2525.398577 26.8930 BFGS: 49 02:27:28 -2525.659531 26.8373 BFGS: 50 02:27:29 -2525.928879 26.7814 BFGS: 51 02:27:30 -2526.204190 26.1689 BFGS: 52 02:27:31 -2526.710213 26.1135 BFGS: 53 02:27:31 -2527.202791 26.0581 BFGS: 54 02:27:32 -2527.695025 26.0026 BFGS: 55 02:27:33 -2528.179959 25.9472 BFGS: 56 02:27:34 -2528.670037 25.8918 BFGS: 57 02:27:35 -2529.158302 25.8364 BFGS: 58 02:27:36 -2529.642871 26.3334 BFGS: 59 02:27:37 -2530.004204 25.7260 BFGS: 60 02:27:38 -2530.576564 25.6709 BFGS: 61 02:27:39 -2531.148050 25.6157 BFGS: 62 02:27:40 -2531.714889 25.5606 BFGS: 63 02:27:40 -2532.278689 25.5055 BFGS: 64 02:27:41 -2532.843465 25.4504 BFGS: 65 02:27:42 -2533.398558 25.3955 BFGS: 66 02:27:43 -2533.958663 25.3406 BFGS: 67 02:27:44 -2534.519338 25.2857 BFGS: 68 02:27:44 -2535.077357 25.2308 BFGS: 69 02:27:45 -2535.644498 25.1759 BFGS: 70 02:27:45 -2536.212691 25.1210 BFGS: 71 02:27:46 -2536.782045 25.0661 BFGS: 72 02:27:47 -2537.352121 25.0113 BFGS: 73 02:27:48 -2537.917479 24.9566 BFGS: 74 02:27:48 -2538.483722 24.9019 BFGS: 75 02:27:49 -2539.039295 24.8474 BFGS: 76 02:27:50 -2539.612073 24.7926 BFGS: 77 02:27:50 -2540.190286 24.7378 BFGS: 78 02:27:51 -2540.757041 24.6832 BFGS: 79 02:27:52 -2541.328741 24.6285 BFGS: 80 02:27:52 -2541.898852 24.5738 BFGS: 81 02:27:53 -2542.461712 24.5191 BFGS: 82 02:27:53 -2543.027979 24.4645 BFGS: 83 02:27:54 -2543.569517 24.4101 BFGS: 84 02:27:55 -2544.124005 24.3555 BFGS: 85 02:27:56 -2544.680332 24.3009 BFGS: 86 02:27:58 -2545.231914 24.2464 BFGS: 87 02:27:59 -2545.772775 24.1920 BFGS: 88 02:28:00 -2546.296327 24.1378 BFGS: 89 02:28:01 -2546.829638 24.0834 BFGS: 90 02:28:02 -2547.356003 24.0291 BFGS: 91 02:28:03 -2547.874415 23.9748 BFGS: 92 02:28:04 -2548.384100 23.9205 BFGS: 93 02:28:05 -2548.884318 23.8663 BFGS: 94 02:28:06 -2549.366226 23.8123 BFGS: 95 02:28:06 -2549.840207 23.7584 BFGS: 96 02:28:07 -2550.308511 23.7044 BFGS: 97 02:28:07 -2550.758899 23.6507 BFGS: 98 02:28:07 -2551.196759 23.5970 BFGS: 99 02:28:08 -2551.615735 23.5435 BFGS: 100 02:28:09 -2552.032079 23.4900 BFGS: 101 02:28:09 -2552.423132 23.4369 BFGS: 102 02:28:10 -2552.810079 23.3837 BFGS: 103 02:28:10 -2553.176474 23.3307 BFGS: 104 02:28:11 -2553.521787 23.2780 BFGS: 105 02:28:12 -2553.862190 23.2252 BFGS: 106 02:28:12 -2554.169892 23.1727 BFGS: 107 02:28:13 -2554.472142 23.1202 BFGS: 108 02:28:13 -2554.757842 23.0680 BFGS: 109 02:28:14 -2555.026675 23.0159 BFGS: 110 02:28:14 -2555.278525 22.9640 BFGS: 111 02:28:15 -2555.518720 22.9121 BFGS: 112 02:28:16 -2555.741936 22.8604 BFGS: 113 02:28:16 -2555.936811 22.8091 BFGS: 114 02:28:16 -2556.114461 22.7580 BFGS: 115 02:28:18 -2556.274865 22.7069 BFGS: 116 02:28:18 -2556.429591 22.6559 BFGS: 117 02:28:19 -2556.550520 22.6054 BFGS: 118 02:28:20 -2556.665673 22.5547 BFGS: 119 02:28:21 -2556.761413 22.5042 BFGS: 120 02:28:22 -2556.843187 22.4539 BFGS: 121 02:28:23 -2556.905767 22.4038 BFGS: 122 02:28:24 -2556.949089 22.3538 BFGS: 123 02:28:24 -2556.965106 22.3042 BFGS: 124 02:28:25 -2556.984584 22.2545 BFGS: 125 02:28:27 -2556.990873 22.2048 BFGS: 126 02:28:27 -2556.976102 22.1553 BFGS: 127 02:28:28 -2556.945571 22.1060 BFGS: 128 02:28:29 -2556.894399 22.0570 BFGS: 129 02:28:30 -2556.833810 22.0079 BFGS: 130 02:28:30 -2556.763857 21.9589 BFGS: 131 02:28:32 -2556.679166 21.9101 BFGS: 132 02:28:33 -2556.571775 21.8614 BFGS: 133 02:28:34 -2556.458481 21.8128 BFGS: 134 02:28:35 -2556.325881 21.7644 BFGS: 135 02:28:36 -2556.176956 21.7161 BFGS: 136 02:28:36 -2556.017482 21.6679 BFGS: 137 02:28:38 -2555.850395 21.6198 BFGS: 138 02:28:38 -2555.664982 21.5720 BFGS: 139 02:28:39 -2555.472838 21.5241 BFGS: 140 02:28:40 -2555.262919 21.4765 BFGS: 141 02:28:40 -2555.046567 21.4288 BFGS: 142 02:28:41 -2554.821512 21.3813 BFGS: 143 02:28:42 -2554.582582 21.3339 BFGS: 144 02:28:43 -2554.330020 21.2867 BFGS: 145 02:28:44 -2554.069516 21.2396 BFGS: 146 02:28:45 -2553.798852 21.1926 BFGS: 147 02:28:45 -2553.518309 21.1458 BFGS: 148 02:28:46 -2553.228508 21.0990 BFGS: 149 02:28:46 -2552.907251 21.0528 BFGS: 150 02:28:47 -2552.599431 21.0063 BFGS: 151 02:28:48 -2552.283447 20.9599 BFGS: 152 02:28:48 -2551.956609 20.9138 BFGS: 153 02:28:49 -2551.619750 20.8678 BFGS: 154 02:28:50 -2551.281256 20.8218 BFGS: 155 02:28:51 -2550.930494 20.7761 BFGS: 156 02:28:53 -2550.573973 20.7305 BFGS: 157 02:28:53 -2550.211522 20.6850 BFGS: 158 02:28:55 -2549.838365 20.6399 BFGS: 159 02:28:56 -2549.471390 20.5947 BFGS: 160 02:28:57 -2549.100545 20.5496 BFGS: 161 02:28:59 -2548.725891 20.5047 BFGS: 162 02:29:00 -2548.342472 20.4599 BFGS: 163 02:29:01 -2547.961807 20.4153 BFGS: 164 02:29:02 -2547.578864 20.3708 BFGS: 165 02:29:03 -2547.194607 20.3265 BFGS: 166 02:29:03 -2546.803619 20.2824 BFGS: 167 02:29:04 -2546.412376 20.2386 BFGS: 168 02:29:05 -2546.026621 20.1947 BFGS: 169 02:29:06 -2545.641778 20.1510 BFGS: 170 02:29:08 -2545.263634 20.1075 BFGS: 171 02:29:08 -2544.870656 20.0643 BFGS: 172 02:29:09 -2544.491543 20.0211 BFGS: 173 02:29:10 -2544.115347 19.9780 BFGS: 174 02:29:10 -2543.742413 19.9351 BFGS: 175 02:29:11 -2543.295225 19.8942 BFGS: 176 02:29:11 -2542.930991 19.8516 BFGS: 177 02:29:12 -2542.571776 19.8091 BFGS: 178 02:29:13 -2542.212451 19.7668 BFGS: 179 02:29:13 -2541.856026 19.7247 BFGS: 180 02:29:14 -2541.508652 19.6828 BFGS: 181 02:29:15 -2541.175943 19.6409 BFGS: 182 02:29:15 -2540.841518 19.5991 BFGS: 183 02:29:15 -2540.516463 19.5575 BFGS: 184 02:29:16 -2540.200430 19.5159 BFGS: 185 02:29:17 -2539.891076 19.4744 BFGS: 186 02:29:17 -2539.588273 19.4329 BFGS: 187 02:29:18 -2539.291452 19.3915 BFGS: 188 02:29:19 -2538.995400 19.3504 BFGS: 189 02:29:19 -2538.699582 19.3092 BFGS: 190 02:29:20 -2538.420247 19.2681 BFGS: 191 02:29:20 -2538.141061 19.2271 BFGS: 192 02:29:21 -2537.872495 19.1860 BFGS: 193 02:29:21 -2537.603563 19.1452 BFGS: 194 02:29:21 -2537.339297 19.1043 BFGS: 195 02:29:22 -2537.079857 19.0635 BFGS: 196 02:29:22 -2536.830066 19.0227 BFGS: 197 02:29:22 -2536.584180 18.9819 BFGS: 198 02:29:22 -2536.336665 18.9413 BFGS: 199 02:29:23 -2536.092349 18.9008 BFGS: 200 02:29:23 -2535.851725 18.8602 BFGS: 201 02:29:24 -2535.613773 18.8198 BFGS: 202 02:29:25 -2535.378544 18.7795 BFGS: 203 02:29:26 -2535.143329 18.7392 BFGS: 204 02:29:27 -2534.912571 18.6989 BFGS: 205 02:29:27 -2534.689431 18.6586 BFGS: 206 02:29:29 -2534.467755 18.6184 BFGS: 207 02:29:29 -2534.242232 18.5783 BFGS: 208 02:29:30 -2534.017517 18.5383 BFGS: 209 02:29:31 -2533.799102 18.4982 BFGS: 210 02:29:32 -2533.575574 18.4582 BFGS: 211 02:29:32 -2533.363618 18.4181 BFGS: 212 02:29:32 -2533.146199 18.3781 BFGS: 213 02:29:33 -2532.928791 18.3382 BFGS: 214 02:29:33 -2532.702399 18.2983 BFGS: 215 02:29:35 -2532.467240 18.2587 BFGS: 216 02:29:35 -2532.247660 18.2188 BFGS: 217 02:29:36 -2532.023969 18.1790 BFGS: 218 02:29:36 -2531.796090 18.1393 BFGS: 219 02:29:37 -2531.571951 18.0995 BFGS: 220 02:29:37 -2531.326607 18.0601 BFGS: 221 02:29:38 -2531.092969 18.0203 BFGS: 222 02:29:38 -2530.851252 17.9807 BFGS: 223 02:29:39 -2530.612345 17.9410 BFGS: 224 02:29:39 -2530.375881 17.9013 BFGS: 225 02:29:40 -2530.130496 17.8615 BFGS: 226 02:29:41 -2529.876138 17.8219 BFGS: 227 02:29:41 -2529.623583 17.7823 BFGS: 228 02:29:42 -2529.355811 17.7428 BFGS: 229 02:29:43 -2529.094715 17.7031 BFGS: 230 02:29:43 -2528.837309 17.6634 BFGS: 231 02:29:44 -2528.572276 17.6237 BFGS: 232 02:29:45 -2528.302059 17.5839 BFGS: 233 02:29:45 -2528.026399 17.5442 BFGS: 234 02:29:45 -2527.744814 17.5045 BFGS: 235 02:29:46 -2527.452448 17.4647 BFGS: 236 02:29:47 -2527.153396 17.4251 BFGS: 237 02:29:48 -2526.853387 17.3854 BFGS: 238 02:29:48 -2526.536026 17.3458 BFGS: 239 02:29:49 -2526.222583 17.3060 BFGS: 240 02:29:50 -2525.901776 17.2663 BFGS: 241 02:29:51 -2525.573794 17.2266 BFGS: 242 02:29:52 -2525.232907 17.1869 BFGS: 243 02:29:53 -2524.889093 17.1472 BFGS: 244 02:29:53 -2524.537473 17.1075 BFGS: 245 02:29:54 -2524.166671 17.0679 BFGS: 246 02:29:54 -2523.787186 17.0284 BFGS: 247 02:29:55 -2523.409827 16.9887 BFGS: 248 02:29:56 -2523.023623 16.9491 BFGS: 249 02:29:58 -2522.627897 16.9094 BFGS: 250 02:29:59 -2522.225900 16.8698 BFGS: 251 02:30:01 -2521.805991 16.8303 BFGS: 252 02:30:02 -2521.381811 16.7908 BFGS: 253 02:30:03 -2520.936887 16.7514 BFGS: 254 02:30:05 -2520.487146 16.7120 BFGS: 255 02:30:07 -2520.032578 16.6726 BFGS: 256 02:30:08 -2519.545886 16.6335 BFGS: 257 02:30:11 -2519.059255 16.5943 BFGS: 258 02:30:12 -2518.567254 16.5550 BFGS: 259 02:30:12 -2518.069970 16.5158 BFGS: 260 02:30:13 -2517.537108 16.4769 BFGS: 261 02:30:14 -2517.012297 16.4379 BFGS: 262 02:30:14 -2516.470917 16.3989 BFGS: 263 02:30:15 -2515.923711 16.3600 BFGS: 264 02:30:15 -2515.365009 16.3213 BFGS: 265 02:30:16 -2514.800440 16.2825 BFGS: 266 02:30:16 -2514.213259 16.2440 BFGS: 267 02:30:17 -2513.614630 16.2056 BFGS: 268 02:30:17 -2513.016418 16.1672 BFGS: 269 02:30:18 -2512.402541 16.1290 BFGS: 270 02:30:19 -2511.784091 16.0910 BFGS: 271 02:30:20 -2511.149946 16.0532 BFGS: 272 02:30:22 -2510.500125 16.0157 BFGS: 273 02:30:23 -2509.851186 15.9783 BFGS: 274 02:30:24 -2509.192477 15.9410 BFGS: 275 02:30:25 -2508.524274 15.9039 BFGS: 276 02:30:26 -2507.837735 15.8672 BFGS: 277 02:30:26 -2507.150175 15.8305 BFGS: 278 02:30:26 -2506.453206 15.7941 BFGS: 279 02:30:27 -2505.736109 15.7580 BFGS: 280 02:30:27 -2505.012616 15.7220 BFGS: 281 02:30:28 -2504.277614 15.6864 BFGS: 282 02:30:28 -2503.539451 15.6507 BFGS: 283 02:30:28 -2502.792825 15.6153 BFGS: 284 02:30:29 -2502.043247 15.5801 BFGS: 285 02:30:29 -2501.285823 15.5450 BFGS: 286 02:30:29 -2500.520248 15.5101 BFGS: 287 02:30:30 -2499.741434 15.4756 BFGS: 288 02:30:31 -2498.949714 15.4412 BFGS: 289 02:30:31 -2498.161414 15.4069 BFGS: 290 02:30:32 -2497.360975 15.3730 BFGS: 291 02:30:32 -2496.548178 15.3391 BFGS: 292 02:30:32 -2495.734441 15.3054 BFGS: 293 02:30:32 -2494.919600 15.2719 BFGS: 294 02:30:33 -2494.098996 15.2386 BFGS: 295 02:30:34 -2493.272414 15.2054 BFGS: 296 02:30:34 -2492.440340 15.1725 BFGS: 297 02:30:35 -2491.597118 15.1398 BFGS: 298 02:30:36 -2490.754455 15.1072 BFGS: 299 02:30:37 -2489.901418 15.0777 BFGS: 300 02:30:38 -2489.043861 15.0586 BFGS: 301 02:30:40 -2488.187348 15.0392 BFGS: 302 02:30:41 -2487.326672 15.0199 BFGS: 303 02:30:42 -2486.453734 15.0009 BFGS: 304 02:30:43 -2485.584677 14.8682 BFGS: 305 02:30:44 -2484.708974 14.7193 BFGS: 306 02:30:44 -2483.849832 14.7006 BFGS: 307 02:30:45 -2482.980781 14.6820 BFGS: 308 02:30:46 -2482.110347 14.6633 BFGS: 309 02:30:47 -2481.238951 14.6446 BFGS: 310 02:30:48 -2480.364521 14.6257 BFGS: 311 02:30:48 -2479.488785 14.8483 BFGS: 312 02:30:49 -2478.592135 14.5881 BFGS: 313 02:30:50 -2477.716634 14.5693 BFGS: 314 02:30:50 -2476.832499 14.5506 BFGS: 315 02:30:50 -2475.951169 14.5319 BFGS: 316 02:30:51 -2475.062033 14.5131 BFGS: 317 02:30:52 -2474.176654 14.4943 BFGS: 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03:40:28 -1264.495045 0.0000 BFGS: 9956 03:40:28 -1264.495045 0.0000 BFGS: 9957 03:40:28 -1264.495045 0.0000 BFGS: 9958 03:40:28 -1264.495046 0.0000 BFGS: 9959 03:40:29 -1264.495045 0.0000 BFGS: 9960 03:40:29 -1264.495045 0.0000 BFGS: 9961 03:40:29 -1264.495045 0.0000 BFGS: 9962 03:40:29 -1264.495045 0.0000 BFGS: 9963 03:40:29 -1264.495045 0.0000 BFGS: 9964 03:40:29 -1264.495045 0.0000 BFGS: 9965 03:40:29 -1264.495045 0.0000 BFGS: 9966 03:40:29 -1264.495045 0.0000 BFGS: 9967 03:40:29 -1264.495045 0.0000 BFGS: 9968 03:40:29 -1264.495045 0.0000 BFGS: 9969 03:40:29 -1264.495045 0.0000 BFGS: 9970 03:40:30 -1264.495045 0.0000 BFGS: 9971 03:40:30 -1264.495045 0.0000 BFGS: 9972 03:40:30 -1264.495045 0.0000 BFGS: 9973 03:40:30 -1264.495045 0.0000 BFGS: 9974 03:40:30 -1264.495045 0.0000 BFGS: 9975 03:40:30 -1264.495045 0.0000 BFGS: 9976 03:40:30 -1264.495045 0.0000 BFGS: 9977 03:40:30 -1264.495046 0.0000 BFGS: 9978 03:40:30 -1264.495045 0.0000 BFGS: 9979 03:40:30 -1264.495045 0.0000 BFGS: 9980 03:40:31 -1264.495045 0.0000 BFGS: 9981 03:40:31 -1264.495045 0.0000 BFGS: 9982 03:40:31 -1264.495045 0.0000 BFGS: 9983 03:40:31 -1264.495045 0.0000 BFGS: 9984 03:40:31 -1264.495045 0.0000 BFGS: 9985 03:40:31 -1264.495045 0.0000 BFGS: 9986 03:40:32 -1264.495045 0.0000 BFGS: 9987 03:40:32 -1264.495046 0.0000 BFGS: 9988 03:40:32 -1264.495045 0.0000 BFGS: 9989 03:40:32 -1264.495045 0.0000 BFGS: 9990 03:40:32 -1264.495045 0.0000 BFGS: 9991 03:40:32 -1264.495046 0.0000 BFGS: 9992 03:40:33 -1264.495045 0.0000 BFGS: 9993 03:40:33 -1264.495045 0.0000 BFGS: 9994 03:40:33 -1264.495045 0.0000 BFGS: 9995 03:40:33 -1264.495045 0.0000 BFGS: 9996 03:40:34 -1264.495045 0.0000 BFGS: 9997 03:40:34 -1264.495045 0.0000 BFGS: 9998 03:40:34 -1264.495045 0.0000 BFGS: 9999 03:40:34 -1264.495046 0.0000 BFGS: 10000 03:40:35 -1264.495045 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3486988076114576e-08 eV/Angstrom Maximum stress component: 9.145210380126433e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.29720830e-32 0.00000000e+00 1.79915758e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.75556647e-32 1.36456298e-01 8.63442209e-01] [4.04512312e-33 8.63543702e-01 8.63442209e-01] [3.63543702e-01 5.00000000e-01 3.63442209e-01] [6.36456298e-01 5.00000000e-01 3.63442209e-01] [5.00000000e-01 6.36456298e-01 6.36557791e-01] [5.00000000e-01 3.63543702e-01 6.36557791e-01] [1.36456298e-01 1.26796779e-31 1.36557791e-01] [8.63543702e-01 0.00000000e+00 1.36557791e-01] [0.00000000e+00 3.80180486e-01 8.10928473e-01] [1.79097913e-32 6.19819514e-01 8.10928473e-01] [1.19819514e-01 5.00000000e-01 3.10928473e-01] [8.80180486e-01 5.00000000e-01 3.10928473e-01] [5.00000000e-01 8.80180486e-01 6.89071527e-01] [5.00000000e-01 1.19819514e-01 6.89071527e-01] [3.80180486e-01 1.13047731e-31 1.89071527e-01] [6.19819514e-01 1.73136164e-32 1.89071527e-01] [5.40262815e-33 3.77342044e-01 6.28447261e-01] [6.60413804e-32 6.22657956e-01 6.28447261e-01] [1.22657956e-01 5.00000000e-01 1.28447261e-01] [8.77342044e-01 5.00000000e-01 1.28447261e-01] [5.00000000e-01 8.77342044e-01 8.71552739e-01] [5.00000000e-01 1.22657956e-01 8.71552739e-01] [3.77342044e-01 4.27748171e-32 3.71552739e-01] [6.22657956e-01 7.12913618e-32 3.71552739e-01] [4.28333365e-32 1.52440839e-01 5.41465036e-01] [0.00000000e+00 8.47559161e-01 5.41465036e-01] [3.47559161e-01 5.00000000e-01 4.14650359e-02] [6.52440839e-01 5.00000000e-01 4.14650359e-02] [5.00000000e-01 6.52440839e-01 9.58534964e-01] [5.00000000e-01 3.47559161e-01 9.58534964e-01] [1.52440839e-01 0.00000000e+00 4.58534964e-01] [8.47559161e-01 0.00000000e+00 4.58534964e-01] [0.00000000e+00 1.33674989e-01 7.26780012e-01] [1.32563798e-32 8.66325011e-01 7.26780012e-01] [3.66325011e-01 5.00000000e-01 2.26780012e-01] [6.33674989e-01 5.00000000e-01 2.26780012e-01] [5.00000000e-01 6.33674989e-01 7.73219988e-01] [5.00000000e-01 3.66325011e-01 7.73219988e-01] [1.33674989e-01 1.21195315e-31 2.73219988e-01] [8.66325011e-01 2.64796487e-32 2.73219988e-01] [3.71415587e-01 2.66343877e-01 4.25630095e-01] [6.28584413e-01 7.33656123e-01 4.25630095e-01] [2.33656123e-01 8.71415587e-01 9.25630095e-01] [7.66343877e-01 1.28584413e-01 9.25630095e-01] [1.28584413e-01 7.66343877e-01 7.43699054e-02] [8.71415587e-01 2.33656123e-01 7.43699054e-02] [2.66343877e-01 3.71415587e-01 5.74369905e-01] [7.33656123e-01 6.28584413e-01 5.74369905e-01] [1.28584413e-01 2.33656123e-01 7.43699054e-02] [8.71415587e-01 7.66343877e-01 7.43699054e-02] [2.66343877e-01 6.28584413e-01 5.74369905e-01] [7.33656123e-01 3.71415587e-01 5.74369905e-01] [3.71415587e-01 7.33656123e-01 4.25630095e-01] [6.28584413e-01 2.66343877e-01 4.25630095e-01] [2.33656123e-01 1.28584413e-01 9.25630095e-01] [7.66343877e-01 8.71415587e-01 9.25630095e-01] [2.01368984e-01 1.25080058e-01 6.38237958e-01] [7.98631016e-01 8.74919942e-01 6.38237958e-01] [3.74919942e-01 7.01368984e-01 1.38237958e-01] [6.25080058e-01 2.98631016e-01 1.38237958e-01] [2.98631016e-01 6.25080058e-01 8.61762042e-01] [7.01368984e-01 3.74919942e-01 8.61762042e-01] [1.25080058e-01 2.01368984e-01 3.61762042e-01] [8.74919942e-01 7.98631016e-01 3.61762042e-01] [2.98631016e-01 3.74919942e-01 8.61762042e-01] [7.01368984e-01 6.25080058e-01 8.61762042e-01] [1.25080058e-01 7.98631016e-01 3.61762042e-01] [8.74919942e-01 2.01368984e-01 3.61762042e-01] [2.01368984e-01 8.74919942e-01 6.38237958e-01] [7.98631016e-01 1.25080058e-01 6.38237958e-01] [3.74919942e-01 2.98631016e-01 1.38237958e-01] [6.25080058e-01 7.01368984e-01 1.38237958e-01] [2.78475261e-01 1.25450327e-01 7.79648935e-01] [7.21524739e-01 8.74549673e-01 7.79648935e-01] [3.74549673e-01 7.78475261e-01 2.79648935e-01] [6.25450327e-01 2.21524739e-01 2.79648935e-01] [2.21524739e-01 6.25450327e-01 7.20351065e-01] [7.78475261e-01 3.74549673e-01 7.20351065e-01] [1.25450327e-01 2.78475261e-01 2.20351065e-01] [8.74549673e-01 7.21524739e-01 2.20351065e-01] [2.21524739e-01 3.74549673e-01 7.20351065e-01] [7.78475261e-01 6.25450327e-01 7.20351065e-01] [1.25450327e-01 7.21524739e-01 2.20351065e-01] [8.74549673e-01 2.78475261e-01 2.20351065e-01] [2.78475261e-01 8.74549673e-01 7.79648935e-01] [7.21524739e-01 1.25450327e-01 7.79648935e-01] [3.74549673e-01 2.21524739e-01 2.79648935e-01] [6.25450327e-01 7.78475261e-01 2.79648935e-01] [1.25552022e-01 3.74126032e-01 4.62726608e-01] [8.74447978e-01 6.25873968e-01 4.62726608e-01] [1.25873968e-01 6.25552022e-01 9.62726608e-01] [8.74126032e-01 3.74447978e-01 9.62726608e-01] [3.74447978e-01 8.74126032e-01 3.72733924e-02] [6.25552022e-01 1.25873968e-01 3.72733924e-02] [3.74126032e-01 1.25552022e-01 5.37273392e-01] [6.25873968e-01 8.74447978e-01 5.37273392e-01] [3.74447978e-01 1.25873968e-01 3.72733924e-02] [6.25552022e-01 8.74126032e-01 3.72733924e-02] [3.74126032e-01 8.74447978e-01 5.37273392e-01] [6.25873968e-01 1.25552022e-01 5.37273392e-01] [1.25552022e-01 6.25873968e-01 4.62726608e-01] [8.74447978e-01 3.74126032e-01 4.62726608e-01] [1.25873968e-01 3.74447978e-01 9.62726608e-01] [8.74126032e-01 6.25552022e-01 9.62726608e-01]] cellpar = Cell([[24.205362156056943, -1.6597899363806232e-37, -1.2875934586964665e-36], [-6.648567932963101e-36, 24.205362156056946, -2.5623373048870894e-16], [-4.628927800368487e-36, -7.58078289860198e-16, 45.1768792372791]]) forces = [[-2.13687827e-67 1.19341649e-30 -1.11369606e-30] [ 3.27799707e-67 -1.19341649e-30 1.26332983e-47] [-5.96708247e-31 3.10066642e-09 9.46727469e-09] [-1.18368482e-46 -3.10066642e-09 9.46727469e-09] [-3.10066642e-09 -1.58863019e-25 9.46727469e-09] [ 3.10066642e-09 -1.58863019e-25 9.46727469e-09] [-1.19341649e-30 3.10066642e-09 -9.46727469e-09] [ 2.98354123e-31 -3.10066642e-09 -9.46727469e-09] [ 3.10066642e-09 1.58863914e-25 -9.46727469e-09] [-3.10066642e-09 1.58862422e-25 -9.46727469e-09] [ 2.38683299e-30 1.65354399e-10 -2.63917838e-09] [-1.19341649e-30 -1.65354399e-10 -2.63917838e-09] [-1.65354399e-10 4.42883993e-26 -2.63917838e-09] [ 1.65354399e-10 4.42860124e-26 -2.63917838e-09] [-1.19341649e-30 1.65354399e-10 2.63917838e-09] [-3.58024948e-30 -1.65354399e-10 2.63917838e-09] [ 1.65354399e-10 -4.42866091e-26 2.63917838e-09] [-1.65354399e-10 -4.42854157e-26 2.63917838e-09] [-4.67131613e-46 1.82981316e-09 -3.46169185e-10] [-2.98354123e-31 -1.82981316e-09 -3.46169185e-10] [-1.82981316e-09 5.80760410e-27 -3.46169185e-10] [ 1.82981316e-09 5.80999094e-27 -3.46169185e-10] [-5.38070208e-46 1.82981316e-09 3.46169185e-10] [ 4.67131613e-46 -1.82981316e-09 3.46169185e-10] [ 1.82981316e-09 -5.80879752e-27 3.46169185e-10] [-1.82981316e-09 -5.80760410e-27 3.46169185e-10] [-5.07135496e-47 2.74633348e-10 -2.41268328e-10] [ 5.96708247e-31 -2.74633348e-10 -2.41268328e-10] [-2.74633348e-10 4.04734391e-27 -2.41268328e-10] [ 2.74633348e-10 4.04615049e-27 -2.41268328e-10] [ 5.96708247e-31 2.74633348e-10 2.41268328e-10] [-2.01389033e-30 -2.74633348e-10 2.41268328e-10] [ 2.74633348e-10 -4.04853732e-27 2.41268328e-10] [-2.74633348e-10 -4.04615049e-27 2.41268328e-10] [ 2.98354123e-31 -6.71860091e-10 -1.02443319e-08] [ 2.98354123e-31 6.71860091e-10 -1.02443319e-08] [ 6.71860091e-10 1.71902215e-25 -1.02443319e-08] [-6.71860091e-10 1.71902215e-25 -1.02443319e-08] [-3.72942654e-32 -6.71860091e-10 1.02443319e-08] [ 6.71296778e-31 6.71860091e-10 1.02443319e-08] [-6.71860091e-10 -1.71901022e-25 1.02443319e-08] [ 6.71860091e-10 -1.71901022e-25 1.02443319e-08] [-4.42503688e-11 2.50834104e-09 1.34869881e-08] [ 4.42503688e-11 -2.50834104e-09 1.34869881e-08] [-2.50834104e-09 -4.42503688e-11 1.34869881e-08] [ 2.50834104e-09 4.42503688e-11 1.34869881e-08] [ 4.42503688e-11 2.50834104e-09 -1.34869881e-08] [-4.42503688e-11 -2.50834104e-09 -1.34869881e-08] [ 2.50834104e-09 -4.42503688e-11 -1.34869881e-08] [-2.50834104e-09 4.42503688e-11 -1.34869881e-08] [ 4.42503688e-11 -2.50834104e-09 -1.34869881e-08] [-4.42503688e-11 2.50834104e-09 -1.34869881e-08] [ 2.50834104e-09 4.42503688e-11 -1.34869881e-08] [-2.50834104e-09 -4.42503688e-11 -1.34869881e-08] [-4.42503688e-11 -2.50834104e-09 1.34869881e-08] [ 4.42503688e-11 2.50834104e-09 1.34869881e-08] [-2.50834104e-09 4.42503688e-11 1.34869881e-08] [ 2.50834104e-09 -4.42503688e-11 1.34869881e-08] [-4.34226276e-11 -1.51865284e-09 -2.80324709e-09] [ 4.34226276e-11 1.51865284e-09 -2.80324709e-09] [ 1.51865284e-09 -4.34226276e-11 -2.80324709e-09] [-1.51865284e-09 4.34226276e-11 -2.80324709e-09] [ 4.34226276e-11 -1.51865284e-09 2.80324709e-09] [-4.34226276e-11 1.51865284e-09 2.80324709e-09] [-1.51865284e-09 -4.34226276e-11 2.80324709e-09] [ 1.51865284e-09 4.34226276e-11 2.80324709e-09] [ 4.34226276e-11 1.51865284e-09 2.80324709e-09] [-4.34226276e-11 -1.51865284e-09 2.80324709e-09] [-1.51865284e-09 4.34226276e-11 2.80324709e-09] [ 1.51865284e-09 -4.34226276e-11 2.80324709e-09] [-4.34226276e-11 1.51865284e-09 -2.80324709e-09] [ 4.34226276e-11 -1.51865284e-09 -2.80324709e-09] [ 1.51865284e-09 4.34226276e-11 -2.80324709e-09] [-1.51865284e-09 -4.34226276e-11 -2.80324709e-09] [ 2.59430018e-09 -1.49307919e-09 -1.15058699e-08] [-2.59430018e-09 1.49307919e-09 -1.15058699e-08] [ 1.49307919e-09 2.59430018e-09 -1.15058699e-08] [-1.49307919e-09 -2.59430018e-09 -1.15058699e-08] [-2.59430018e-09 -1.49307919e-09 1.15058699e-08] [ 2.59430018e-09 1.49307919e-09 1.15058699e-08] [-1.49307919e-09 2.59430018e-09 1.15058699e-08] [ 1.49307919e-09 -2.59430018e-09 1.15058699e-08] [-2.59430018e-09 1.49307919e-09 1.15058699e-08] [ 2.59430018e-09 -1.49307919e-09 1.15058699e-08] [-1.49307919e-09 -2.59430018e-09 1.15058699e-08] [ 1.49307919e-09 2.59430018e-09 1.15058699e-08] [ 2.59430018e-09 1.49307919e-09 -1.15058699e-08] [-2.59430018e-09 -1.49307919e-09 -1.15058699e-08] [ 1.49307919e-09 -2.59430018e-09 -1.15058699e-08] [-1.49307919e-09 2.59430018e-09 -1.15058699e-08] [ 7.00578108e-10 -5.21975142e-10 1.61018652e-09] [-7.00578108e-10 5.21975142e-10 1.61018652e-09] [ 5.21975142e-10 7.00578108e-10 1.61018652e-09] [-5.21975142e-10 -7.00578108e-10 1.61018652e-09] [-7.00578108e-10 -5.21975142e-10 -1.61018652e-09] [ 7.00578108e-10 5.21975142e-10 -1.61018652e-09] [-5.21975142e-10 7.00578108e-10 -1.61018652e-09] [ 5.21975142e-10 -7.00578108e-10 -1.61018652e-09] [-7.00578108e-10 5.21975142e-10 -1.61018652e-09] [ 7.00578108e-10 -5.21975142e-10 -1.61018652e-09] [-5.21975142e-10 -7.00578108e-10 -1.61018652e-09] [ 5.21975142e-10 7.00578108e-10 -1.61018652e-09] [ 7.00578108e-10 5.21975142e-10 1.61018652e-09] [-7.00578108e-10 -5.21975142e-10 1.61018652e-09] [ 5.21975142e-10 -7.00578108e-10 1.61018652e-09] [-5.21975142e-10 7.00578108e-10 1.61018652e-09]] stress = [-7.10804828e-12 -7.10804828e-12 -9.14521038e-11 -3.59196581e-26 3.60697080e-34 1.38781351e-49] energy per atom = -11.929198535539944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0