element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 00:55:44 -707.348002 1.0834 BFGS: 1 00:55:44 -708.279688 0.8130 BFGS: 2 00:55:44 -708.737301 4.9824 BFGS: 3 00:55:44 -709.290282 1.2732 BFGS: 4 00:55:44 -709.598560 0.5468 BFGS: 5 00:55:45 -709.724567 0.4081 BFGS: 6 00:55:45 -709.891695 0.4093 BFGS: 7 00:55:45 -709.956588 0.3614 BFGS: 8 00:55:46 -710.022655 0.8465 BFGS: 9 00:55:46 -710.056071 0.2827 BFGS: 10 00:55:47 -710.080940 0.3016 BFGS: 11 00:55:47 -710.092175 0.3140 BFGS: 12 00:55:47 -710.096988 2.2645 BFGS: 13 00:55:47 -710.100526 0.3413 BFGS: 14 00:55:48 -710.118111 0.3299 BFGS: 15 00:55:48 -710.174927 0.5713 BFGS: 16 00:55:49 -710.120430 2.9955 BFGS: 17 00:55:50 -710.192419 0.5197 BFGS: 18 00:55:50 -710.215654 0.3422 BFGS: 19 00:55:50 -710.248377 0.5975 BFGS: 20 00:55:51 -710.271420 0.6883 BFGS: 21 00:55:51 -710.311202 0.6050 BFGS: 22 00:55:52 -710.348176 0.5558 BFGS: 23 00:55:52 -710.382976 0.4786 BFGS: 24 00:55:53 -710.416129 0.4018 BFGS: 25 00:55:53 -710.447348 0.3564 BFGS: 26 00:55:53 -710.477928 0.2786 BFGS: 27 00:55:54 -710.507302 0.2810 BFGS: 28 00:55:54 -710.535552 0.2823 BFGS: 29 00:55:55 -710.562860 0.2827 BFGS: 30 00:55:55 -710.589382 0.2822 BFGS: 31 00:55:55 -710.615288 0.2808 BFGS: 32 00:55:56 -710.640452 0.2759 BFGS: 33 00:55:56 -710.666128 0.2726 BFGS: 34 00:55:56 -710.690739 0.2684 BFGS: 35 00:55:56 -710.715426 0.2633 BFGS: 36 00:55:57 -710.740215 0.2574 BFGS: 37 00:55:58 -710.765103 0.2513 BFGS: 38 00:55:58 -710.790093 0.2554 BFGS: 39 00:55:59 -710.815160 0.2571 BFGS: 40 00:55:59 -710.840258 0.2562 BFGS: 41 00:55:59 -710.865308 0.2527 BFGS: 42 00:56:00 -710.890199 0.2464 BFGS: 43 00:56:00 -710.914779 0.2370 BFGS: 44 00:56:01 -710.938848 0.2246 BFGS: 45 00:56:01 -710.962144 0.2087 BFGS: 46 00:56:01 -710.984329 0.1892 BFGS: 47 00:56:02 -711.005233 0.1654 BFGS: 48 00:56:02 -711.027246 0.1746 BFGS: 49 00:56:03 -711.043502 0.1816 BFGS: 50 00:56:03 -711.048681 0.1728 BFGS: 51 00:56:04 -711.053161 0.3453 BFGS: 52 00:56:05 -711.050343 0.1813 BFGS: 53 00:56:05 -711.051682 0.1153 BFGS: 54 00:56:06 -711.056341 0.1395 BFGS: 55 00:56:06 -711.067065 0.1904 BFGS: 56 00:56:07 -711.076433 0.1911 BFGS: 57 00:56:07 -711.085551 0.1973 BFGS: 58 00:56:07 -711.094619 0.1972 BFGS: 59 00:56:08 -711.103881 0.1925 BFGS: 60 00:56:08 -711.113611 0.1840 BFGS: 61 00:56:09 -711.124081 0.1715 BFGS: 62 00:56:09 -711.135682 0.1539 BFGS: 63 00:56:10 -711.147247 0.1594 BFGS: 64 00:56:10 -711.158386 0.1654 BFGS: 65 00:56:11 -711.163094 0.1385 BFGS: 66 00:56:11 -711.164899 0.1234 BFGS: 67 00:56:11 -711.163527 0.1502 BFGS: 68 00:56:12 -711.165262 0.1697 BFGS: 69 00:56:12 -711.171245 0.1383 BFGS: 70 00:56:12 -711.182353 0.1544 BFGS: 71 00:56:12 -711.191269 0.1476 BFGS: 72 00:56:13 -711.198857 0.1524 BFGS: 73 00:56:13 -711.205569 0.1059 BFGS: 74 00:56:13 -711.208641 0.0723 BFGS: 75 00:56:14 -711.209612 0.0668 BFGS: 76 00:56:14 -711.208870 0.0796 BFGS: 77 00:56:14 -711.208404 0.0798 BFGS: 78 00:56:15 -711.208663 0.0722 BFGS: 79 00:56:15 -711.209980 0.0653 BFGS: 80 00:56:16 -711.211840 0.0715 BFGS: 81 00:56:17 -711.213486 0.0703 BFGS: 82 00:56:18 -711.214771 0.0638 BFGS: 83 00:56:18 -711.215757 0.0545 BFGS: 84 00:56:19 -711.216574 0.0609 BFGS: 85 00:56:20 -711.217830 0.0803 BFGS: 86 00:56:20 -711.220324 0.0944 BFGS: 87 00:56:21 -711.223286 0.0968 BFGS: 88 00:56:21 -711.226929 0.0787 BFGS: 89 00:56:22 -711.231075 0.0657 BFGS: 90 00:56:23 -711.234641 0.0634 BFGS: 91 00:56:24 -711.237922 0.0561 BFGS: 92 00:56:25 -711.238334 0.0568 BFGS: 93 00:56:26 -711.237574 0.0585 BFGS: 94 00:56:27 -711.237711 0.0600 BFGS: 95 00:56:28 -711.236864 0.0600 BFGS: 96 00:56:28 -711.237293 0.0601 BFGS: 97 00:56:29 -711.237204 0.0600 BFGS: 98 00:56:29 -711.237160 0.0598 BFGS: 99 00:56:30 -711.236697 0.0597 BFGS: 100 00:56:30 -711.237270 0.0595 BFGS: 101 00:56:31 -711.237371 0.0594 BFGS: 102 00:56:32 -711.236057 0.0589 BFGS: 103 00:56:32 -711.236520 0.0585 BFGS: 104 00:56:32 -711.238495 0.0898 BFGS: 105 00:56:33 -711.240919 0.1088 BFGS: 106 00:56:33 -711.243250 0.1047 BFGS: 107 00:56:34 -711.245412 0.0819 BFGS: 108 00:56:34 -711.247194 0.0519 BFGS: 109 00:56:35 -711.247630 0.0519 BFGS: 110 00:56:36 -711.247462 0.0521 BFGS: 111 00:56:36 -711.247185 0.0524 BFGS: 112 00:56:37 -711.247118 0.0524 BFGS: 113 00:56:37 -711.247153 0.0523 BFGS: 114 00:56:37 -711.247211 0.0522 BFGS: 115 00:56:38 -711.247280 0.0521 BFGS: 116 00:56:39 -711.247296 0.0521 BFGS: 117 00:56:39 -711.247309 0.0520 BFGS: 118 00:56:40 -711.247283 0.0520 BFGS: 119 00:56:40 -711.247216 0.0521 BFGS: 120 00:56:40 -711.247178 0.0521 BFGS: 121 00:56:41 -711.247134 0.0522 BFGS: 122 00:56:42 -711.247074 0.0522 BFGS: 123 00:56:42 -711.246977 0.0524 BFGS: 124 00:56:42 -711.246824 0.0525 BFGS: 125 00:56:43 -711.246582 0.0528 BFGS: 126 00:56:43 -711.246208 0.0533 BFGS: 127 00:56:44 -711.245651 0.0539 BFGS: 128 00:56:44 -711.244887 0.0547 BFGS: 129 00:56:45 -711.244023 0.0552 BFGS: 130 00:56:46 -711.243674 0.0788 BFGS: 131 00:56:46 -711.244767 0.1010 BFGS: 132 00:56:47 -711.247280 0.1121 BFGS: 133 00:56:48 -711.250609 0.1133 BFGS: 134 00:56:48 -711.254487 0.1072 BFGS: 135 00:56:49 -711.258692 0.0953 BFGS: 136 00:56:49 -711.263024 0.0784 BFGS: 137 00:56:50 -711.267309 0.0567 BFGS: 138 00:56:50 -711.271424 0.0296 BFGS: 139 00:56:51 -711.274021 0.0058 BFGS: 140 00:56:51 -711.274134 0.0023 BFGS: 141 00:56:52 -711.274196 0.0003 BFGS: 142 00:56:53 -711.274192 0.0001 BFGS: 143 00:56:54 -711.274190 0.0000 BFGS: 144 00:56:54 -711.274190 0.0000 BFGS: 145 00:56:55 -711.274190 0.0000 BFGS: 146 00:56:56 -711.274189 0.0000 BFGS: 147 00:56:56 -711.274189 0.0000 BFGS: 148 00:56:57 -711.274189 0.0000 BFGS: 149 00:56:58 -711.274189 0.0000 BFGS: 150 00:56:59 -711.274189 0.0000 BFGS: 151 00:56:59 -711.274189 0.0000 BFGS: 152 00:57:00 -711.274189 0.0000 BFGS: 153 00:57:00 -711.274189 0.0000 BFGS: 154 00:57:01 -711.274189 0.0000 BFGS: 155 00:57:01 -711.274189 0.0000 BFGS: 156 00:57:02 -711.274189 0.0000 BFGS: 157 00:57:02 -711.274189 0.0000 BFGS: 158 00:57:03 -711.274189 0.0000 BFGS: 159 00:57:03 -711.274189 0.0000 BFGS: 160 00:57:04 -711.274190 0.0000 BFGS: 161 00:57:04 -711.274189 0.0000 BFGS: 162 00:57:05 -711.274190 0.0000 BFGS: 163 00:57:05 -711.274189 0.0000 BFGS: 164 00:57:06 -711.274189 0.0000 BFGS: 165 00:57:07 -711.274189 0.0000 BFGS: 166 00:57:07 -711.274189 0.0000 BFGS: 167 00:57:08 -711.274189 0.0000 BFGS: 168 00:57:08 -711.274189 0.0000 BFGS: 169 00:57:09 -711.274190 0.0000 BFGS: 170 00:57:09 -711.274189 0.0000 BFGS: 171 00:57:10 -711.274189 0.0000 BFGS: 172 00:57:10 -711.274189 0.0000 BFGS: 173 00:57:11 -711.274189 0.0000 BFGS: 174 00:57:11 -711.274189 0.0000 BFGS: 175 00:57:12 -711.274189 0.0000 BFGS: 176 00:57:12 -711.274190 0.0000 BFGS: 177 00:57:13 -711.274189 0.0000 BFGS: 178 00:57:13 -711.274189 0.0000 BFGS: 179 00:57:13 -711.274189 0.0000 BFGS: 180 00:57:14 -711.274189 0.0000 BFGS: 181 00:57:14 -711.274189 0.0000 BFGS: 182 00:57:15 -711.274189 0.0000 BFGS: 183 00:57:15 -711.274190 0.0000 BFGS: 184 00:57:16 -711.274190 0.0000 BFGS: 185 00:57:16 -711.274190 0.0000 BFGS: 186 00:57:16 -711.274189 0.0000 BFGS: 187 00:57:17 -711.274189 0.0000 BFGS: 188 00:57:17 -711.274189 0.0000 BFGS: 189 00:57:18 -711.274190 0.0000 BFGS: 190 00:57:18 -711.274189 0.0000 BFGS: 191 00:57:18 -711.274189 0.0000 BFGS: 192 00:57:19 -711.274189 0.0000 BFGS: 193 00:57:19 -711.274189 0.0000 BFGS: 194 00:57:19 -711.274189 0.0000 BFGS: 195 00:57:19 -711.274190 0.0000 BFGS: 196 00:57:19 -711.274189 0.0000 BFGS: 197 00:57:19 -711.274189 0.0000 BFGS: 198 00:57:19 -711.274189 0.0000 BFGS: 199 00:57:20 -711.274189 0.0000 BFGS: 200 00:57:20 -711.274189 0.0000 BFGS: 201 00:57:20 -711.274189 0.0000 BFGS: 202 00:57:20 -711.274189 0.0000 BFGS: 203 00:57:20 -711.274189 0.0000 BFGS: 204 00:57:20 -711.274189 0.0000 BFGS: 205 00:57:21 -711.274189 0.0000 BFGS: 206 00:57:21 -711.274189 0.0000 BFGS: 207 00:57:21 -711.274189 0.0000 BFGS: 208 00:57:22 -711.274189 0.0000 BFGS: 209 00:57:22 -711.274189 0.0000 BFGS: 210 00:57:22 -711.274189 0.0000 BFGS: 211 00:57:22 -711.274189 0.0000 BFGS: 212 00:57:22 -711.274189 0.0000 BFGS: 213 00:57:23 -711.274189 0.0000 BFGS: 214 00:57:23 -711.274189 0.0000 BFGS: 215 00:57:23 -711.274189 0.0000 BFGS: 216 00:57:23 -711.274189 0.0000 BFGS: 217 00:57:23 -711.274189 0.0000 BFGS: 218 00:57:23 -711.274189 0.0000 BFGS: 219 00:57:23 -711.274189 0.0000 BFGS: 220 00:57:24 -711.274189 0.0000 BFGS: 221 00:57:24 -711.274189 0.0000 BFGS: 222 00:57:24 -711.274190 0.0000 BFGS: 223 00:57:24 -711.274189 0.0000 BFGS: 224 00:57:24 -711.274189 0.0000 BFGS: 225 00:57:24 -711.274189 0.0000 BFGS: 226 00:57:24 -711.274189 0.0000 BFGS: 227 00:57:24 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0.0000 BFGS: 254 00:57:30 -711.274189 0.0000 BFGS: 255 00:57:31 -711.274189 0.0000 BFGS: 256 00:57:31 -711.274189 0.0000 BFGS: 257 00:57:32 -711.274189 0.0000 BFGS: 258 00:57:32 -711.274189 0.0000 BFGS: 259 00:57:32 -711.274189 0.0000 BFGS: 260 00:57:33 -711.274189 0.0000 BFGS: 261 00:57:33 -711.274190 0.0000 BFGS: 262 00:57:34 -711.274189 0.0000 BFGS: 263 00:57:34 -711.274189 0.0000 BFGS: 264 00:57:35 -711.274189 0.0000 BFGS: 265 00:57:35 -711.274189 0.0000 BFGS: 266 00:57:36 -711.274189 0.0000 BFGS: 267 00:57:37 -711.274189 0.0000 BFGS: 268 00:57:37 -711.274189 0.0000 BFGS: 269 00:57:38 -711.274189 0.0000 BFGS: 270 00:57:38 -711.274189 0.0000 BFGS: 271 00:57:39 -711.274190 0.0000 BFGS: 272 00:57:40 -711.274189 0.0000 BFGS: 273 00:57:40 -711.274189 0.0000 BFGS: 274 00:57:40 -711.274189 0.0000 BFGS: 275 00:57:41 -711.274189 0.0000 BFGS: 276 00:57:41 -711.274189 0.0000 BFGS: 277 00:57:42 -711.274189 0.0000 BFGS: 278 00:57:43 -711.274189 0.0000 BFGS: 279 00:57:43 -711.274189 0.0000 BFGS: 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01:17:08 -711.274189 0.0000 BFGS: 3517 01:17:09 -711.274189 0.0000 BFGS: 3518 01:17:09 -711.274189 0.0000 BFGS: 3519 01:17:09 -711.274189 0.0000 BFGS: 3520 01:17:10 -711.274189 0.0000 BFGS: 3521 01:17:10 -711.274189 0.0000 BFGS: 3522 01:17:10 -711.274189 0.0000 BFGS: 3523 01:17:11 -711.274189 0.0000 BFGS: 3524 01:17:11 -711.274189 0.0000 BFGS: 3525 01:17:11 -711.274189 0.0000 BFGS: 3526 01:17:12 -711.274189 0.0000 BFGS: 3527 01:17:12 -711.274189 0.0000 BFGS: 3528 01:17:12 -711.274189 0.0000 BFGS: 3529 01:17:13 -711.274189 0.0000 BFGS: 3530 01:17:13 -711.274189 0.0000 BFGS: 3531 01:17:13 -711.274189 0.0000 BFGS: 3532 01:17:14 -711.274189 0.0000 BFGS: 3533 01:17:14 -711.274189 0.0000 BFGS: 3534 01:17:14 -711.274189 0.0000 BFGS: 3535 01:17:15 -711.274189 0.0000 BFGS: 3536 01:17:15 -711.274189 0.0000 BFGS: 3537 01:17:16 -711.274189 0.0000 BFGS: 3538 01:17:16 -711.274189 0.0000 BFGS: 3539 01:17:16 -711.274189 0.0000 BFGS: 3540 01:17:16 -711.274189 0.0000 BFGS: 3541 01:17:17 -711.274189 0.0000 BFGS: 3542 01:17:17 -711.274189 0.0000 BFGS: 3543 01:17:17 -711.274189 0.0000 BFGS: 3544 01:17:18 -711.274189 0.0000 BFGS: 3545 01:17:18 -711.274189 0.0000 BFGS: 3546 01:17:18 -711.274189 0.0000 BFGS: 3547 01:17:19 -711.274189 0.0000 BFGS: 3548 01:17:19 -711.274189 0.0000 BFGS: 3549 01:17:19 -711.274189 0.0000 BFGS: 3550 01:17:20 -711.274189 0.0000 BFGS: 3551 01:17:20 -711.274189 0.0000 BFGS: 3552 01:17:20 -711.274189 0.0000 BFGS: 3553 01:17:21 -711.274190 0.0000 BFGS: 3554 01:17:21 -711.274189 0.0000 BFGS: 3555 01:17:21 -711.274189 0.0000 BFGS: 3556 01:17:22 -711.274189 0.0000 BFGS: 3557 01:17:22 -711.274189 0.0000 BFGS: 3558 01:17:22 -711.274189 0.0000 BFGS: 3559 01:17:23 -711.274189 0.0000 BFGS: 3560 01:17:23 -711.274189 0.0000 BFGS: 3561 01:17:23 -711.274189 0.0000 BFGS: 3562 01:17:23 -711.274189 0.0000 BFGS: 3563 01:17:24 -711.274189 0.0000 BFGS: 3564 01:17:24 -711.274189 0.0000 BFGS: 3565 01:17:25 -711.274189 0.0000 BFGS: 3566 01:17:25 -711.274189 0.0000 BFGS: 3567 01:17:25 -711.274189 0.0000 BFGS: 3568 01:17:25 -711.274189 0.0000 BFGS: 3569 01:17:26 -711.274189 0.0000 BFGS: 3570 01:17:26 -711.274189 0.0000 BFGS: 3571 01:17:26 -711.274189 0.0000 BFGS: 3572 01:17:27 -711.274189 0.0000 BFGS: 3573 01:17:27 -711.274189 0.0000 BFGS: 3574 01:17:27 -711.274189 0.0000 BFGS: 3575 01:17:28 -711.274189 0.0000 BFGS: 3576 01:17:28 -711.274189 0.0000 BFGS: 3577 01:17:28 -711.274189 0.0000 BFGS: 3578 01:17:28 -711.274189 0.0000 BFGS: 3579 01:17:28 -711.274189 0.0000 BFGS: 3580 01:17:28 -711.274189 0.0000 BFGS: 3581 01:17:28 -711.274189 0.0000 BFGS: 3582 01:17:28 -711.274190 0.0000 BFGS: 3583 01:17:28 -711.274189 0.0000 BFGS: 3584 01:17:28 -711.274189 0.0000 BFGS: 3585 01:17:29 -711.274189 0.0000 BFGS: 3586 01:17:29 -711.274189 0.0000 BFGS: 3587 01:17:29 -711.274189 0.0000 BFGS: 3588 01:17:29 -711.274189 0.0000 BFGS: 3589 01:17:29 -711.274189 0.0000 BFGS: 3590 01:17:29 -711.274189 0.0000 BFGS: 3591 01:17:29 -711.274189 0.0000 BFGS: 3592 01:17:29 -711.274189 0.0000 BFGS: 3593 01:17:29 -711.274189 0.0000 BFGS: 3594 01:17:29 -711.274189 0.0000 BFGS: 3595 01:17:29 -711.274189 0.0000 BFGS: 3596 01:17:29 -711.274189 0.0000 BFGS: 3597 01:17:29 -711.274189 0.0000 BFGS: 3598 01:17:29 -711.274189 0.0000 BFGS: 3599 01:17:30 -711.274189 0.0000 BFGS: 3600 01:17:30 -711.274189 0.0000 BFGS: 3601 01:17:30 -711.274189 0.0000 BFGS: 3602 01:17:30 -711.274189 0.0000 BFGS: 3603 01:17:30 -711.274190 0.0000 BFGS: 3604 01:17:30 -711.274189 0.0000 BFGS: 3605 01:17:30 -711.274189 0.0000 BFGS: 3606 01:17:30 -711.274189 0.0000 BFGS: 3607 01:17:30 -711.274189 0.0000 BFGS: 3608 01:17:30 -711.274189 0.0000 BFGS: 3609 01:17:30 -711.274189 0.0000 BFGS: 3610 01:17:30 -711.274189 0.0000 BFGS: 3611 01:17:30 -711.274189 0.0000 BFGS: 3612 01:17:30 -711.274189 0.0000 BFGS: 3613 01:17:30 -711.274189 0.0000 BFGS: 3614 01:17:31 -711.274189 0.0000 BFGS: 3615 01:17:31 -711.274189 0.0000 BFGS: 3616 01:17:31 -711.274189 0.0000 BFGS: 3617 01:17:31 -711.274189 0.0000 BFGS: 3618 01:17:32 -711.274189 0.0000 BFGS: 3619 01:17:32 -711.274189 0.0000 BFGS: 3620 01:17:32 -711.274189 0.0000 BFGS: 3621 01:17:33 -711.274189 0.0000 BFGS: 3622 01:17:33 -711.274189 0.0000 BFGS: 3623 01:17:34 -711.274189 0.0000 BFGS: 3624 01:17:34 -711.274190 0.0000 BFGS: 3625 01:17:34 -711.274189 0.0000 BFGS: 3626 01:17:35 -711.274189 0.0000 BFGS: 3627 01:17:35 -711.274189 0.0000 BFGS: 3628 01:17:35 -711.274189 0.0000 BFGS: 3629 01:17:36 -711.274189 0.0000 BFGS: 3630 01:17:36 -711.274189 0.0000 BFGS: 3631 01:17:36 -711.274189 0.0000 BFGS: 3632 01:17:36 -711.274189 0.0000 BFGS: 3633 01:17:36 -711.274189 0.0000 BFGS: 3634 01:17:37 -711.274189 0.0000 BFGS: 3635 01:17:37 -711.274189 0.0000 BFGS: 3636 01:17:37 -711.274189 0.0000 BFGS: 3637 01:17:38 -711.274189 0.0000 BFGS: 3638 01:17:38 -711.274189 0.0000 BFGS: 3639 01:17:38 -711.274189 0.0000 BFGS: 3640 01:17:39 -711.274189 0.0000 BFGS: 3641 01:17:39 -711.274189 0.0000 BFGS: 3642 01:17:39 -711.274189 0.0000 BFGS: 3643 01:17:40 -711.274189 0.0000 BFGS: 3644 01:17:40 -711.274189 0.0000 BFGS: 3645 01:17:40 -711.274189 0.0000 BFGS: 3646 01:17:41 -711.274189 0.0000 BFGS: 3647 01:17:41 -711.274189 0.0000 BFGS: 3648 01:17:41 -711.274189 0.0000 BFGS: 3649 01:17:42 -711.274190 0.0000 BFGS: 3650 01:17:42 -711.274189 0.0000 BFGS: 3651 01:17:42 -711.274189 0.0000 BFGS: 3652 01:17:43 -711.274189 0.0000 BFGS: 3653 01:17:43 -711.274189 0.0000 BFGS: 3654 01:17:44 -711.274189 0.0000 BFGS: 3655 01:17:44 -711.274189 0.0000 BFGS: 3656 01:17:44 -711.274189 0.0000 BFGS: 3657 01:17:45 -711.274189 0.0000 BFGS: 3658 01:17:45 -711.274189 0.0000 BFGS: 3659 01:17:45 -711.274189 0.0000 BFGS: 3660 01:17:46 -711.274189 0.0000 BFGS: 3661 01:17:46 -711.274190 0.0000 BFGS: 3662 01:17:46 -711.274190 0.0000 BFGS: 3663 01:17:47 -711.274190 0.0000 BFGS: 3664 01:17:47 -711.274190 0.0000 BFGS: 3665 01:17:47 -711.274190 0.0000 BFGS: 3666 01:17:47 -711.274189 0.0000 BFGS: 3667 01:17:47 -711.274190 0.0000 BFGS: 3668 01:17:48 -711.274190 0.0000 BFGS: 3669 01:17:48 -711.274190 0.0000 BFGS: 3670 01:17:48 -711.274189 0.0000 BFGS: 3671 01:17:48 -711.274189 0.0000 BFGS: 3672 01:17:49 -711.274189 0.0000 BFGS: 3673 01:17:49 -711.274189 0.0000 BFGS: 3674 01:17:49 -711.274189 0.0000 BFGS: 3675 01:17:50 -711.274189 0.0000 BFGS: 3676 01:17:50 -711.274189 0.0000 BFGS: 3677 01:17:51 -711.274189 0.0000 BFGS: 3678 01:17:51 -711.274189 0.0000 BFGS: 3679 01:17:51 -711.274189 0.0000 BFGS: 3680 01:17:52 -711.274189 0.0000 BFGS: 3681 01:17:52 -711.274189 0.0000 BFGS: 3682 01:17:53 -711.274189 0.0000 BFGS: 3683 01:17:53 -711.274189 0.0000 BFGS: 3684 01:17:53 -711.274189 0.0000 BFGS: 3685 01:17:54 -711.274189 0.0000 BFGS: 3686 01:17:54 -711.274190 0.0000 BFGS: 3687 01:17:54 -711.274189 0.0000 BFGS: 3688 01:17:55 -711.274189 0.0000 BFGS: 3689 01:17:55 -711.274189 0.0000 BFGS: 3690 01:17:55 -711.274189 0.0000 BFGS: 3691 01:17:56 -711.274189 0.0000 BFGS: 3692 01:17:56 -711.274189 0.0000 BFGS: 3693 01:17:57 -711.274189 0.0000 BFGS: 3694 01:17:57 -711.274189 0.0000 BFGS: 3695 01:17:57 -711.274189 0.0000 BFGS: 3696 01:17:58 -711.274189 0.0000 BFGS: 3697 01:17:58 -711.274189 0.0000 BFGS: 3698 01:17:59 -711.274189 0.0000 BFGS: 3699 01:17:59 -711.274189 0.0000 BFGS: 3700 01:17:59 -711.274189 0.0000 BFGS: 3701 01:18:00 -711.274189 0.0000 BFGS: 3702 01:18:00 -711.274189 0.0000 BFGS: 3703 01:18:01 -711.274189 0.0000 BFGS: 3704 01:18:01 -711.274189 0.0000 BFGS: 3705 01:18:01 -711.274189 0.0000 BFGS: 3706 01:18:02 -711.274189 0.0000 BFGS: 3707 01:18:02 -711.274189 0.0000 BFGS: 3708 01:18:02 -711.274189 0.0000 BFGS: 3709 01:18:03 -711.274189 0.0000 BFGS: 3710 01:18:03 -711.274190 0.0000 BFGS: 3711 01:18:03 -711.274189 0.0000 BFGS: 3712 01:18:03 -711.274189 0.0000 BFGS: 3713 01:18:04 -711.274189 0.0000 BFGS: 3714 01:18:04 -711.274189 0.0000 BFGS: 3715 01:18:04 -711.274189 0.0000 BFGS: 3716 01:18:05 -711.274189 0.0000 BFGS: 3717 01:18:05 -711.274189 0.0000 BFGS: 3718 01:18:06 -711.274189 0.0000 BFGS: 3719 01:18:06 -711.274189 0.0000 BFGS: 3720 01:18:06 -711.274189 0.0000 BFGS: 3721 01:18:07 -711.274189 0.0000 BFGS: 3722 01:18:07 -711.274189 0.0000 BFGS: 3723 01:18:08 -711.274189 0.0000 Minimization converged after 3723 steps. Maximum force component: 6.427687314603631e-09 eV/Angstrom Maximum stress component: 2.8116874976438117e-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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[2.90987663e-01 0.00000000e+00 0.00000000e+00] [7.09012337e-01 0.00000000e+00 1.00000000e+00] [7.90987663e-01 5.00000000e-01 5.00000000e-01] [2.09012337e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.50040647e-01 1.00000000e+00] [1.00000000e+00 7.49959353e-01 1.00000000e+00] [5.00000000e-01 7.50040647e-01 5.00000000e-01] [5.00000000e-01 2.49959353e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.05781393e-01 6.69864301e-01] [1.00000000e+00 2.94218607e-01 6.69864301e-01] [1.00000000e+00 7.05781393e-01 3.30135699e-01] [1.00000000e+00 2.94218607e-01 3.30135699e-01] [5.00000000e-01 2.05781393e-01 1.69864301e-01] [5.00000000e-01 7.94218607e-01 1.69864301e-01] [5.00000000e-01 2.05781393e-01 8.30135699e-01] [5.00000000e-01 7.94218607e-01 8.30135699e-01] [7.21279646e-01 6.58772904e-01 1.00000000e+00] [2.78720354e-01 3.41227096e-01 1.00000000e+00] [2.78720354e-01 6.58772904e-01 1.00000000e+00] [7.21279646e-01 3.41227096e-01 1.00000000e+00] [2.21279646e-01 1.58772904e-01 5.00000000e-01] [7.78720354e-01 8.41227096e-01 5.00000000e-01] [7.78720354e-01 1.58772904e-01 5.00000000e-01] [2.21279646e-01 8.41227096e-01 5.00000000e-01] [4.07514822e-01 1.07582614e-01 1.00000000e+00] [5.92485178e-01 8.92417386e-01 1.00000000e+00] [5.92485178e-01 1.07582614e-01 1.00000000e+00] [4.07514822e-01 8.92417386e-01 1.00000000e+00] [9.07514822e-01 6.07582614e-01 5.00000000e-01] [9.24851776e-02 3.92417386e-01 5.00000000e-01] [9.24851776e-02 6.07582614e-01 5.00000000e-01] [9.07514822e-01 3.92417386e-01 5.00000000e-01] [5.93629318e-01 6.82475615e-01 7.49886094e-01] [4.06370682e-01 3.17524385e-01 7.49886094e-01] [4.06370682e-01 6.82475615e-01 2.50113906e-01] [5.93629318e-01 3.17524385e-01 2.50113906e-01] [9.36293176e-02 1.82475615e-01 2.49886094e-01] [9.06370682e-01 8.17524385e-01 2.49886094e-01] [9.06370682e-01 1.82475615e-01 7.50113906e-01] [9.36293176e-02 8.17524385e-01 7.50113906e-01] [4.06370682e-01 3.17524385e-01 2.50113906e-01] [5.93629318e-01 6.82475615e-01 2.50113906e-01] [5.93629318e-01 3.17524385e-01 7.49886094e-01] [4.06370682e-01 6.82475615e-01 7.49886094e-01] [9.06370682e-01 8.17524385e-01 7.50113906e-01] [9.36293176e-02 1.82475615e-01 7.50113906e-01] [9.36293176e-02 8.17524385e-01 2.49886094e-01] [9.06370682e-01 1.82475615e-01 2.49886094e-01] [2.51733411e-01 1.17680032e-01 1.70287257e-01] [7.48266589e-01 8.82319968e-01 1.70287257e-01] [7.48266589e-01 1.17680032e-01 8.29712743e-01] [2.51733411e-01 8.82319968e-01 8.29712743e-01] [7.51733411e-01 6.17680032e-01 6.70287257e-01] [2.48266589e-01 3.82319968e-01 6.70287257e-01] [2.48266589e-01 6.17680032e-01 3.29712743e-01] [7.51733411e-01 3.82319968e-01 3.29712743e-01] [7.48266589e-01 8.82319968e-01 8.29712743e-01] [2.51733411e-01 1.17680032e-01 8.29712743e-01] [2.51733411e-01 8.82319968e-01 1.70287257e-01] [7.48266589e-01 1.17680032e-01 1.70287257e-01] [2.48266589e-01 3.82319968e-01 3.29712743e-01] [7.51733411e-01 6.17680032e-01 3.29712743e-01] [7.51733411e-01 3.82319968e-01 6.70287257e-01] [2.48266589e-01 6.17680032e-01 6.70287257e-01] [1.00000000e+00 6.54656351e-01 5.00000000e-01] [1.00000000e+00 3.45343649e-01 5.00000000e-01] [5.00000000e-01 1.54656351e-01 1.00000000e+00] [5.00000000e-01 8.45343649e-01 1.00000000e+00] [1.00000000e+00 2.26032825e-01 2.03892857e-01] [1.00000000e+00 7.73967175e-01 2.03892857e-01] [0.00000000e+00 2.26032825e-01 7.96107143e-01] [1.62826608e-32 7.73967175e-01 7.96107143e-01] [5.00000000e-01 7.26032825e-01 7.03892857e-01] [5.00000000e-01 2.73967175e-01 7.03892857e-01] [5.00000000e-01 7.26032825e-01 2.96107143e-01] [5.00000000e-01 2.73967175e-01 2.96107143e-01] [3.00779795e-01 8.30695935e-02 1.00000000e+00] [6.99220205e-01 9.16930407e-01 1.00000000e+00] [6.99220205e-01 8.30695935e-02 1.00000000e+00] [3.00779795e-01 9.16930407e-01 1.00000000e+00] [8.00779795e-01 5.83069593e-01 5.00000000e-01] [1.99220205e-01 4.16930407e-01 5.00000000e-01] [1.99220205e-01 5.83069593e-01 5.00000000e-01] [8.00779795e-01 4.16930407e-01 5.00000000e-01] [2.03491220e-01 1.75647717e-01 2.95285526e-01] [7.96508780e-01 8.24352283e-01 2.95285526e-01] [7.96508780e-01 1.75647717e-01 7.04714474e-01] [2.03491220e-01 8.24352283e-01 7.04714474e-01] [7.03491220e-01 6.75647717e-01 7.95285526e-01] [2.96508780e-01 3.24352283e-01 7.95285526e-01] [2.96508780e-01 6.75647717e-01 2.04714474e-01] [7.03491220e-01 3.24352283e-01 2.04714474e-01] [7.96508780e-01 8.24352283e-01 7.04714474e-01] [2.03491220e-01 1.75647717e-01 7.04714474e-01] [2.03491220e-01 8.24352283e-01 2.95285526e-01] [7.96508780e-01 1.75647717e-01 2.95285526e-01] [2.96508780e-01 3.24352283e-01 2.04714474e-01] [7.03491220e-01 6.75647717e-01 2.04714474e-01] [7.03491220e-01 3.24352283e-01 7.95285526e-01] [2.96508780e-01 6.75647717e-01 7.95285526e-01]] cellpar = Cell([[14.130782033560191, 1.5659882610417414e-30, 1.8291561115322733e-16], [-6.909797065272002e-31, 18.916541721828377, 1.9943074280156667e-16], [3.9208503543185087e-31, 3.460474114016464e-17, 7.4036916007937466]]) forces = [[-9.23841974e-10 -1.02381155e-40 -1.19601131e-26] [ 9.23841974e-10 1.02381155e-40 1.19601131e-26] [-9.23841974e-10 -1.02381155e-40 -1.19601131e-26] [ 9.23841974e-10 1.02381155e-40 1.19601131e-26] [ 1.59332690e-41 -4.36195659e-10 -4.59866425e-27] [-1.59332690e-41 4.36195659e-10 4.59866425e-27] [ 1.59332690e-41 -4.36195659e-10 -4.59866425e-27] [-1.59332690e-41 4.36195659e-10 4.59866425e-27] [ 7.30544309e-25 7.15609274e-42 1.53104754e-24] [-1.46108862e-24 -1.56473966e-23 1.37794278e-23] [ 2.92217723e-24 -1.56473966e-23 6.88971392e-24] [-2.92217723e-24 1.56473966e-23 1.27139182e-40] [ 2.92217723e-24 -3.12947931e-23 -1.53104754e-24] [ 4.38326585e-24 1.56473966e-23 1.14828565e-23] [ 5.84435447e-24 -4.69421897e-23 -3.06209508e-24] [-3.65272154e-24 1.56473966e-23 7.65523769e-25] [-1.87224866e-42 -1.18556648e-09 -8.53097714e-10] [-8.84845262e-41 1.18556648e-09 -8.53097714e-10] [ 8.84845262e-41 -1.18556648e-09 8.53097714e-10] [ 1.87224866e-42 1.18556648e-09 8.53097714e-10] [-1.87224866e-42 -1.18556648e-09 -8.53097714e-10] [-8.84845262e-41 1.18556648e-09 -8.53097714e-10] [ 8.84845262e-41 -1.18556648e-09 8.53097714e-10] [ 1.87224866e-42 1.18556648e-09 8.53097714e-10] [-1.29535587e-11 -7.51422538e-10 -8.07799142e-27] [ 1.29535587e-11 7.51422538e-10 8.08967238e-27] [ 1.29535587e-11 -7.51422538e-10 -7.76599921e-27] [-1.29535587e-11 7.51422538e-10 7.75431824e-27] [-1.29535587e-11 -7.51422538e-10 -8.08967238e-27] [ 1.29535587e-11 7.51422538e-10 8.08967238e-27] [ 1.29535587e-11 -7.51422538e-10 -7.76599921e-27] [-1.29535587e-11 7.51422538e-10 7.75431824e-27] [-7.91657166e-10 -6.46896964e-10 -1.70701621e-26] [ 7.91657166e-10 6.46896964e-10 1.70661467e-26] [ 7.91657166e-10 -6.46896964e-10 3.42976243e-27] [-7.91657166e-10 6.46896964e-10 -3.43049249e-27] [-7.91657166e-10 -6.46896964e-10 -1.70690670e-26] [ 7.91657166e-10 6.46896964e-10 1.70654167e-26] [ 7.91657166e-10 -6.46896964e-10 3.42757225e-27] [-7.91657166e-10 6.46896964e-10 -3.42830231e-27] [ 1.78567510e-09 -4.28721033e-10 5.85671261e-10] [-1.78567510e-09 4.28721033e-10 5.85671261e-10] [-1.78567510e-09 -4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 -4.28721033e-10 5.85671261e-10] [-1.78567510e-09 4.28721033e-10 5.85671261e-10] [-1.78567510e-09 -4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 4.28721033e-10 -5.85671261e-10] [-1.78567510e-09 4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 -4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 4.28721033e-10 5.85671261e-10] [-1.78567510e-09 -4.28721033e-10 5.85671261e-10] [-1.78567510e-09 4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 -4.28721033e-10 -5.85671261e-10] [ 1.78567510e-09 4.28721033e-10 5.85671261e-10] [-1.78567510e-09 -4.28721033e-10 5.85671261e-10] [-1.92367209e-10 -1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 -1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 -1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 -1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 1.15849323e-09 -2.05790505e-10] [ 1.92367209e-10 1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 -1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 -1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 -1.15849323e-09 -2.05790505e-10] [-1.92367209e-10 1.15849323e-09 2.05790505e-10] [ 1.92367209e-10 -1.15849323e-09 2.05790505e-10] [-1.56790037e-41 4.29234788e-10 4.52746832e-27] [ 1.56790037e-41 -4.29234788e-10 -4.51943765e-27] [-1.56790037e-41 4.29234788e-10 4.52527814e-27] [ 1.56790037e-41 -4.29234788e-10 -4.52089777e-27] [-1.13811285e-40 -9.84109416e-11 -2.21696288e-09] [-1.21000756e-40 9.84109416e-11 -2.21696288e-09] [ 1.21000756e-40 -9.84109416e-11 2.21696288e-09] [ 1.13811285e-40 9.84109416e-11 2.21696288e-09] [-1.13811285e-40 -9.84109416e-11 -2.21696288e-09] [-1.21000756e-40 9.84109416e-11 -2.21696288e-09] [ 1.21000756e-40 -9.84109416e-11 2.21696288e-09] [ 1.13811285e-40 9.84109416e-11 2.21696288e-09] [ 2.47051905e-09 6.42768731e-09 9.97503698e-26] [-2.47051905e-09 -6.42768731e-09 -9.97445293e-26] [-2.47051905e-09 6.42768731e-09 3.57766048e-26] [ 2.47051905e-09 -6.42768731e-09 -3.57835404e-26] [ 2.47051905e-09 6.42768731e-09 9.97503698e-26] [-2.47051905e-09 -6.42768731e-09 -9.97445293e-26] [-2.47051905e-09 6.42768731e-09 3.57795251e-26] [ 2.47051905e-09 -6.42768731e-09 -3.57853656e-26] [-8.13467091e-10 2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 -2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 -2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 -2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 -2.36428620e-09 -4.64065619e-10] [ 8.13467091e-10 -2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 -2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 -2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 2.36428620e-09 -4.64065619e-10] [-8.13467091e-10 -2.36428620e-09 4.64065619e-10] [ 8.13467091e-10 2.36428620e-09 4.64065619e-10]] stress = [ 1.90445065e-11 -1.88617207e-11 2.81168750e-11 -6.20682465e-74 -5.99804686e-43 1.93033835e-42] energy per atom = -6.489859022419522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0