element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 16:28:31 -49.750675 2.6278 BFGS: 1 16:28:31 -50.693087 1.5398 BFGS: 2 16:28:31 -51.115733 1.1997 BFGS: 3 16:28:31 -51.200638 1.1209 BFGS: 4 16:28:31 -51.108431 3.9282 BFGS: 5 16:28:31 -51.310308 0.9106 BFGS: 6 16:28:31 -51.398845 0.9049 BFGS: 7 16:28:31 -51.508239 0.8845 BFGS: 8 16:28:32 -51.612652 0.8578 BFGS: 9 16:28:32 -51.711896 0.8236 BFGS: 10 16:28:32 -51.805949 0.7820 BFGS: 11 16:28:32 -51.894750 0.7363 BFGS: 12 16:28:32 -51.978329 0.6915 BFGS: 13 16:28:32 -52.056909 0.6507 BFGS: 14 16:28:32 -52.130823 0.6138 BFGS: 15 16:28:32 -52.200327 0.5812 BFGS: 16 16:28:32 -52.265906 0.5488 BFGS: 17 16:28:32 -52.327812 0.5188 BFGS: 18 16:28:32 -52.386230 0.4970 BFGS: 19 16:28:32 -52.441322 0.4819 BFGS: 20 16:28:32 -52.493252 0.4666 BFGS: 21 16:28:32 -52.542170 0.4518 BFGS: 22 16:28:32 -52.588219 0.4369 BFGS: 23 16:28:32 -52.631528 0.4222 BFGS: 24 16:28:32 -52.670593 0.4082 BFGS: 25 16:28:32 -52.708614 0.3880 BFGS: 26 16:28:32 -52.744366 0.3818 BFGS: 27 16:28:32 -52.777901 0.3563 BFGS: 28 16:28:32 -52.809209 0.3570 BFGS: 29 16:28:32 -52.838530 0.3192 BFGS: 30 16:28:33 -52.865747 0.3406 BFGS: 31 16:28:33 -52.891266 0.2686 BFGS: 32 16:28:33 -52.914687 0.3466 BFGS: 33 16:28:33 -52.936808 0.2265 BFGS: 34 16:28:33 -52.956781 0.3428 BFGS: 35 16:28:33 -52.983497 0.2265 BFGS: 36 16:28:33 -53.000032 0.2461 BFGS: 37 16:28:33 -53.015698 0.2207 BFGS: 38 16:28:33 -53.029649 0.2243 BFGS: 39 16:28:33 -53.046212 0.2045 BFGS: 40 16:28:33 -53.057671 0.1878 BFGS: 41 16:28:33 -53.068010 0.1795 BFGS: 42 16:28:33 -53.077333 0.1713 BFGS: 43 16:28:33 -53.085675 0.1658 BFGS: 44 16:28:33 -53.093123 0.1596 BFGS: 45 16:28:33 -53.099706 0.1544 BFGS: 46 16:28:33 -53.105514 0.1482 BFGS: 47 16:28:33 -53.110570 0.1435 BFGS: 48 16:28:33 -53.114976 0.1370 BFGS: 49 16:28:33 -53.118738 0.1331 BFGS: 50 16:28:33 -53.121995 0.1256 BFGS: 51 16:28:33 -53.124717 0.1237 BFGS: 52 16:28:33 -53.127121 0.1134 BFGS: 53 16:28:33 -53.129122 0.1145 BFGS: 54 16:28:33 -53.131064 0.1027 BFGS: 55 16:28:33 -53.132953 0.1018 BFGS: 56 16:28:33 -53.134750 0.1277 BFGS: 57 16:28:33 -53.137782 0.1266 BFGS: 58 16:28:33 -53.141923 0.2079 BFGS: 59 16:28:33 -53.147794 0.2494 BFGS: 60 16:28:33 -53.157175 0.3367 BFGS: 61 16:28:33 -53.160870 0.2445 BFGS: 62 16:28:33 -53.163734 0.1958 BFGS: 63 16:28:33 -53.166751 0.1494 BFGS: 64 16:28:34 -53.168880 0.1154 BFGS: 65 16:28:34 -53.170779 0.0899 BFGS: 66 16:28:34 -53.172567 0.0957 BFGS: 67 16:28:34 -53.174435 0.1012 BFGS: 68 16:28:34 -53.176637 0.1062 BFGS: 69 16:28:34 -53.179495 0.1121 BFGS: 70 16:28:34 -53.183417 0.1124 BFGS: 71 16:28:34 -53.189019 0.1106 BFGS: 72 16:28:34 -53.195343 0.1196 BFGS: 73 16:28:34 -53.199485 0.2156 BFGS: 74 16:28:34 -53.202736 0.2341 BFGS: 75 16:28:34 -53.205471 0.1791 BFGS: 76 16:28:34 -53.207596 0.0896 BFGS: 77 16:28:34 -53.209033 0.0897 BFGS: 78 16:28:34 -53.209973 0.1116 BFGS: 79 16:28:34 -53.210862 0.1804 BFGS: 80 16:28:34 -53.212072 0.2182 BFGS: 81 16:28:34 -53.213805 0.2897 BFGS: 82 16:28:34 -53.215908 0.3032 BFGS: 83 16:28:34 -53.218556 0.3841 BFGS: 84 16:28:34 -53.221388 0.3905 BFGS: 85 16:28:34 -53.224694 0.4515 BFGS: 86 16:28:34 -53.228194 0.4723 BFGS: 87 16:28:34 -53.232042 0.5113 BFGS: 88 16:28:34 -53.236118 0.5367 BFGS: 89 16:28:34 -53.240461 0.5643 BFGS: 90 16:28:34 -53.245032 0.5866 BFGS: 91 16:28:34 -53.249832 0.6062 BFGS: 92 16:28:34 -53.254841 0.6215 BFGS: 93 16:28:34 -53.260044 0.6322 BFGS: 94 16:28:34 -53.265416 0.6371 BFGS: 95 16:28:34 -53.270916 0.6349 BFGS: 96 16:28:34 -53.276493 0.6234 BFGS: 97 16:28:34 -53.282110 0.6020 BFGS: 98 16:28:35 -53.287737 0.5718 BFGS: 99 16:28:35 -53.293350 0.5341 BFGS: 100 16:28:35 -53.298925 0.4905 BFGS: 101 16:28:35 -53.304442 0.4425 BFGS: 102 16:28:35 -53.309881 0.3918 BFGS: 103 16:28:35 -53.315229 0.3402 BFGS: 104 16:28:35 -53.320472 0.2890 BFGS: 105 16:28:35 -53.325600 0.2396 BFGS: 106 16:28:35 -53.330604 0.1932 BFGS: 107 16:28:35 -53.335477 0.1508 BFGS: 108 16:28:35 -53.340212 0.1139 BFGS: 109 16:28:35 -53.344803 0.0960 BFGS: 110 16:28:35 -53.349244 0.0878 BFGS: 111 16:28:35 -53.353531 0.0796 BFGS: 112 16:28:35 -53.357660 0.0772 BFGS: 113 16:28:35 -53.361627 0.0944 BFGS: 114 16:28:35 -53.365430 0.1131 BFGS: 115 16:28:35 -53.369069 0.1313 BFGS: 116 16:28:35 -53.372542 0.1484 BFGS: 117 16:28:35 -53.375852 0.1640 BFGS: 118 16:28:35 -53.378998 0.1783 BFGS: 119 16:28:35 -53.381985 0.1910 BFGS: 120 16:28:35 -53.381006 0.2057 BFGS: 121 16:28:35 -53.383504 0.2490 BFGS: 122 16:28:35 -53.385926 0.2346 BFGS: 123 16:28:35 -53.388236 0.2616 BFGS: 124 16:28:35 -53.390438 0.2492 BFGS: 125 16:28:36 -53.392509 0.2710 BFGS: 126 16:28:36 -53.394471 0.2591 BFGS: 127 16:28:36 -53.396311 0.2767 BFGS: 128 16:28:36 -53.398050 0.2651 BFGS: 129 16:28:36 -53.399281 0.2795 BFGS: 130 16:28:36 -53.400811 0.2712 BFGS: 131 16:28:36 -53.402251 0.2803 BFGS: 132 16:28:36 -53.403612 0.2693 BFGS: 133 16:28:36 -53.404891 0.2788 BFGS: 134 16:28:36 -53.406101 0.2641 BFGS: 135 16:28:36 -53.407239 0.2753 BFGS: 136 16:28:36 -53.408318 0.2567 BFGS: 137 16:28:36 -53.409333 0.2687 BFGS: 138 16:28:36 -53.410299 0.2485 BFGS: 139 16:28:36 -53.411210 0.2583 BFGS: 140 16:28:36 -53.402997 0.2509 BFGS: 141 16:28:36 -53.403833 0.2715 BFGS: 142 16:28:36 -53.413637 0.2602 BFGS: 143 16:28:36 -53.405380 0.2563 BFGS: 144 16:28:36 -53.406105 0.2501 BFGS: 145 16:28:36 -53.406802 0.2413 BFGS: 146 16:28:36 -53.407471 0.2296 BFGS: 147 16:28:36 -53.408109 0.2174 BFGS: 148 16:28:36 -53.408716 0.2033 BFGS: 149 16:28:36 -53.418136 0.1778 BFGS: 150 16:28:36 -53.418648 0.1560 BFGS: 151 16:28:36 -53.419116 0.1364 BFGS: 152 16:28:36 -53.419540 0.1168 BFGS: 153 16:28:36 -53.419921 0.0982 BFGS: 154 16:28:36 -53.420259 0.0801 BFGS: 155 16:28:36 -53.420558 0.0634 BFGS: 156 16:28:37 -53.420818 0.0480 BFGS: 157 16:28:37 -53.421041 0.0357 BFGS: 158 16:28:37 -53.421230 0.0294 BFGS: 159 16:28:37 -53.421387 0.0274 BFGS: 160 16:28:37 -53.421516 0.0342 BFGS: 161 16:28:37 -53.421620 0.0409 BFGS: 162 16:28:37 -53.421703 0.0536 BFGS: 163 16:28:37 -53.421771 0.0526 BFGS: 164 16:28:37 -53.421832 0.0772 BFGS: 165 16:28:37 -53.421896 0.0478 BFGS: 166 16:28:37 -53.421986 0.0762 BFGS: 167 16:28:37 -53.422131 0.0380 BFGS: 168 16:28:37 -53.422291 0.0087 BFGS: 169 16:28:37 -53.422749 0.0220 BFGS: 170 16:28:37 -53.422783 0.0320 BFGS: 171 16:28:37 -53.422399 0.0317 BFGS: 172 16:28:37 -53.422416 0.0278 BFGS: 173 16:28:37 -53.422464 0.0142 BFGS: 174 16:28:37 -53.422526 0.0186 BFGS: 175 16:28:37 -53.422626 0.0435 BFGS: 176 16:28:37 -53.423187 0.0795 BFGS: 177 16:28:37 -53.423520 0.1239 BFGS: 178 16:28:37 -53.424270 0.1778 BFGS: 179 16:28:37 -53.425584 0.2096 BFGS: 180 16:28:37 -53.427320 0.2054 BFGS: 181 16:28:37 -53.428858 0.1921 BFGS: 182 16:28:37 -53.429855 0.1812 BFGS: 183 16:28:37 -53.430094 0.1621 BFGS: 184 16:28:37 -53.430194 0.1267 BFGS: 185 16:28:37 -53.430236 0.1043 BFGS: 186 16:28:37 -53.430298 0.0725 BFGS: 187 16:28:38 -53.430450 0.0320 BFGS: 188 16:28:38 -53.430772 0.0768 BFGS: 189 16:28:38 -53.431439 0.1595 BFGS: 190 16:28:38 -53.431974 0.1718 BFGS: 191 16:28:38 -53.432395 0.1486 BFGS: 192 16:28:38 -53.432744 0.1187 BFGS: 193 16:28:38 -53.433024 0.0840 BFGS: 194 16:28:38 -53.433221 0.0483 BFGS: 195 16:28:38 -53.432926 0.0129 BFGS: 196 16:28:38 -53.432941 0.0019 BFGS: 197 16:28:38 -53.432941 0.0002 BFGS: 198 16:28:38 -53.432941 0.0001 BFGS: 199 16:28:38 -53.432941 0.0000 BFGS: 200 16:28:38 -53.432941 0.0000 BFGS: 201 16:28:38 -53.432941 0.0000 BFGS: 202 16:28:38 -53.432941 0.0000 BFGS: 203 16:28:38 -53.432941 0.0000 BFGS: 204 16:28:38 -53.432941 0.0000 BFGS: 205 16:28:38 -53.432941 0.0000 Minimization converged after 205 steps. Maximum force component: 3.405220858811162e-09 eV/Angstrom Maximum stress component: 6.70519976990667e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.80629849 0.36678715 0.00395687] [0.19370151 0.63321285 0.50395687] [0.13321285 0.30629849 0.25395687] [0.86678715 0.69370151 0.75395687] [0.69370151 0.86678715 0.24604313] [0.30629849 0.13321285 0.74604313] [0.36678715 0.80629849 0.99604313] [0.63321285 0.19370151 0.49604313] [0.18790975 0.05271034 0.27158737] [0.81209025 0.94728966 0.77158737] [0.44728966 0.68790975 0.52158737] [0.55271034 0.31209025 0.02158737] [0.31209025 0.55271034 0.97841263] [0.68790975 0.44728966 0.47841263] [0.05271034 0.18790975 0.72841263] [0.94728966 0.81209025 0.22841263]] cellpar = Cell([[3.6808111962351897, 3.5920842322495544e-36, 1.186071902599567e-35], [6.890004251583377e-36, 3.6808111962351764, 3.224846912236276e-17], [4.5701123776565034e-35, 8.269089869391503e-17, 15.974160761680702]]) forces = [[-4.90847770e-10 2.61794762e-10 -3.11953342e-11] [ 4.90847770e-10 -2.61794762e-10 -3.11953342e-11] [-2.61794762e-10 -4.90847770e-10 -3.11953342e-11] [ 2.61794762e-10 4.90847770e-10 -3.11953342e-11] [ 4.90847770e-10 2.61794762e-10 3.11953342e-11] [-4.90847770e-10 -2.61794762e-10 3.11953342e-11] [ 2.61794762e-10 -4.90847770e-10 3.11953342e-11] [-2.61794762e-10 4.90847770e-10 3.11953342e-11] [-3.40522086e-09 -3.21669534e-09 -2.40114109e-09] [ 3.40522086e-09 3.21669534e-09 -2.40114109e-09] [ 3.21669534e-09 -3.40522086e-09 -2.40114109e-09] [-3.21669534e-09 3.40522086e-09 -2.40114109e-09] [ 3.40522086e-09 -3.21669534e-09 2.40114109e-09] [-3.40522086e-09 3.21669534e-09 2.40114109e-09] [-3.21669534e-09 -3.40522086e-09 2.40114109e-09] [ 3.21669534e-09 3.40522086e-09 2.40114109e-09]] stress = [6.70519977e-11 6.70519977e-11 3.64077914e-11 2.76397838e-26 1.76995671e-45 1.71615129e-60] energy per atom = -3.285232678626908 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 16:28:39 -50.545124 3.7127 BFGS: 1 16:28:40 -51.939342 1.5279 BFGS: 2 16:28:40 -51.958989 4.4856 BFGS: 3 16:28:40 -52.207004 1.8275 BFGS: 4 16:28:40 -52.290563 0.8313 BFGS: 5 16:28:40 -52.265784 2.9927 BFGS: 6 16:28:40 -52.329698 0.4935 BFGS: 7 16:28:40 -52.351577 0.5235 BFGS: 8 16:28:40 -52.419861 0.5426 BFGS: 9 16:28:40 -52.474227 0.5315 BFGS: 10 16:28:40 -52.518965 0.5112 BFGS: 11 16:28:40 -52.557349 0.4906 BFGS: 12 16:28:40 -52.591799 0.4726 BFGS: 13 16:28:40 -52.623933 0.4573 BFGS: 14 16:28:40 -52.654752 0.4438 BFGS: 15 16:28:40 -52.684842 0.4311 BFGS: 16 16:28:40 -52.714533 0.4188 BFGS: 17 16:28:40 -52.742399 0.4075 BFGS: 18 16:28:41 -52.771742 0.3946 BFGS: 19 16:28:41 -52.800974 0.3829 BFGS: 20 16:28:41 -52.830080 0.3709 BFGS: 21 16:28:41 -52.859042 0.3591 BFGS: 22 16:28:41 -52.887821 0.3472 BFGS: 23 16:28:41 -52.916408 0.3353 BFGS: 24 16:28:41 -52.944550 0.3205 BFGS: 25 16:28:41 -52.972418 0.3102 BFGS: 26 16:28:41 -52.999893 0.2971 BFGS: 27 16:28:41 -53.027003 0.2892 BFGS: 28 16:28:41 -53.053661 0.3002 BFGS: 29 16:28:41 -53.079886 0.3049 BFGS: 30 16:28:41 -53.105648 0.3158 BFGS: 31 16:28:41 -53.130921 0.3192 BFGS: 32 16:28:41 -53.155578 0.3297 BFGS: 33 16:28:41 -53.180137 0.3310 BFGS: 34 16:28:41 -53.203639 0.3411 BFGS: 35 16:28:41 -53.230813 0.3375 BFGS: 36 16:28:41 -53.253056 0.3371 BFGS: 37 16:28:41 -53.274626 0.3446 BFGS: 38 16:28:41 -53.295580 0.3331 BFGS: 39 16:28:41 -53.315720 0.3498 BFGS: 40 16:28:41 -53.335313 0.3094 BFGS: 41 16:28:41 -53.353786 0.3704 BFGS: 42 16:28:41 -53.372032 0.2564 BFGS: 43 16:28:41 -53.388667 0.3769 BFGS: 44 16:28:41 -53.405159 0.2771 BFGS: 45 16:28:41 -53.420285 0.3223 BFGS: 46 16:28:42 -53.434800 0.2758 BFGS: 47 16:28:42 -53.448229 0.2785 BFGS: 48 16:28:42 -53.460831 0.2434 BFGS: 49 16:28:42 -53.472408 0.2287 BFGS: 50 16:28:42 -53.483081 0.1941 BFGS: 51 16:28:42 -53.492747 0.1730 BFGS: 52 16:28:42 -53.483186 0.1393 BFGS: 53 16:28:42 -53.491113 0.1586 BFGS: 54 16:28:42 -53.498176 0.1135 BFGS: 55 16:28:42 -53.504104 0.1133 BFGS: 56 16:28:42 -53.509393 0.1428 BFGS: 57 16:28:42 -53.513934 0.1336 BFGS: 58 16:28:42 -53.518381 0.2348 BFGS: 59 16:28:42 -53.522952 0.2163 BFGS: 60 16:28:42 -53.528770 0.3398 BFGS: 61 16:28:42 -53.536384 0.3113 BFGS: 62 16:28:42 -53.547721 0.3845 BFGS: 63 16:28:42 -53.564314 0.2435 BFGS: 64 16:28:42 -53.590213 0.1859 BFGS: 65 16:28:42 -53.637306 0.8956 BFGS: 66 16:28:42 -53.655166 1.4660 BFGS: 67 16:28:42 -53.669248 0.9758 BFGS: 68 16:28:42 -53.680733 0.5603 BFGS: 69 16:28:42 -53.690258 0.3321 BFGS: 70 16:28:42 -53.697044 0.1685 BFGS: 71 16:28:42 -53.707351 0.1437 BFGS: 72 16:28:42 -53.725209 0.1649 BFGS: 73 16:28:42 -53.749707 0.1891 BFGS: 74 16:28:42 -53.779842 0.1990 BFGS: 75 16:28:42 -53.812973 0.5787 BFGS: 76 16:28:42 -53.820553 1.6607 BFGS: 77 16:28:42 -53.839706 1.1082 BFGS: 78 16:28:43 -53.852698 0.8772 BFGS: 79 16:28:43 -53.864108 0.6733 BFGS: 80 16:28:43 -53.872894 0.5486 BFGS: 81 16:28:43 -53.882133 0.4424 BFGS: 82 16:28:43 -53.890618 0.3697 BFGS: 83 16:28:43 -53.898470 0.3061 BFGS: 84 16:28:43 -53.905856 0.2607 BFGS: 85 16:28:43 -53.912775 0.2191 BFGS: 86 16:28:43 -53.919208 0.1910 BFGS: 87 16:28:43 -53.925221 0.1619 BFGS: 88 16:28:43 -53.930774 0.1464 BFGS: 89 16:28:43 -53.935952 0.1225 BFGS: 90 16:28:43 -53.940659 0.1200 BFGS: 91 16:28:43 -53.945067 0.0938 BFGS: 92 16:28:43 -53.948923 0.1122 BFGS: 93 16:28:43 -53.952617 0.0884 BFGS: 94 16:28:43 -53.955729 0.0835 BFGS: 95 16:28:43 -53.958601 0.0716 BFGS: 96 16:28:43 -53.961041 0.0633 BFGS: 97 16:28:43 -53.963155 0.0585 BFGS: 98 16:28:43 -53.964897 0.0495 BFGS: 99 16:28:43 -53.966302 0.0461 BFGS: 100 16:28:43 -53.967356 0.0354 BFGS: 101 16:28:43 -53.968079 0.0373 BFGS: 102 16:28:43 -53.968466 0.0177 BFGS: 103 16:28:43 -53.968554 0.0591 BFGS: 104 16:28:43 -53.968572 0.0129 BFGS: 105 16:28:43 -53.968613 0.0154 BFGS: 106 16:28:43 -53.968915 0.0168 BFGS: 107 16:28:43 -53.968920 0.0080 BFGS: 108 16:28:43 -53.968927 0.0050 BFGS: 109 16:28:43 -53.968931 0.0096 BFGS: 110 16:28:43 -53.968933 0.0163 BFGS: 111 16:28:43 -53.968936 0.0237 BFGS: 112 16:28:43 -53.968942 0.0354 BFGS: 113 16:28:43 -53.968956 0.0503 BFGS: 114 16:28:43 -53.968985 0.0635 BFGS: 115 16:28:43 -53.969027 0.0604 BFGS: 116 16:28:43 -53.969062 0.0302 BFGS: 117 16:28:44 -53.969071 0.0030 BFGS: 118 16:28:44 -53.969070 0.0007 BFGS: 119 16:28:44 -53.969070 0.0009 BFGS: 120 16:28:44 -53.969070 0.0008 BFGS: 121 16:28:44 -53.969069 0.0006 BFGS: 122 16:28:44 -53.969069 0.0005 BFGS: 123 16:28:44 -53.969068 0.0005 BFGS: 124 16:28:44 -53.969067 0.0009 BFGS: 125 16:28:44 -53.969066 0.0022 BFGS: 126 16:28:44 -53.969067 0.0043 BFGS: 127 16:28:44 -53.969073 0.0066 BFGS: 128 16:28:44 -53.969089 0.0044 BFGS: 129 16:28:44 -53.969110 0.0052 BFGS: 130 16:28:44 -53.969120 0.0041 BFGS: 131 16:28:44 -53.969122 0.0009 BFGS: 132 16:28:44 -53.969123 0.0001 BFGS: 133 16:28:44 -53.969123 0.0000 BFGS: 134 16:28:44 -53.969122 0.0000 BFGS: 135 16:28:44 -53.969122 0.0000 BFGS: 136 16:28:44 -53.969122 0.0000 BFGS: 137 16:28:44 -53.969122 0.0000 Minimization converged after 137 steps. Maximum force component: 1.0688116927491032e-09 eV/Angstrom Maximum stress component: 1.806897272718656e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.84383192 0.37218933 0.14625943] [0.15616808 0.62781067 0.64625943] [0.12781067 0.34383192 0.39625943] [0.87218933 0.65616808 0.89625943] [0.65616808 0.87218933 0.10374057] [0.34383192 0.12781067 0.60374057] [0.37218933 0.84383192 0.85374057] [0.62781067 0.15616808 0.35374057] [0.92389385 0.27117805 0.22576654] [0.07610615 0.72882195 0.72576654] [0.22882195 0.42389385 0.47576654] [0.77117805 0.57610615 0.97576654] [0.57610615 0.77117805 0.02423346] [0.42389385 0.22882195 0.52423346] [0.27117805 0.92389385 0.77423346] [0.72882195 0.07610615 0.27423346]] cellpar = Cell([[4.920909541903238, -8.520111466327237e-36, 1.937785686474934e-36], [-5.00542402606524e-37, 4.920909541903236, 2.821254664073417e-17], [8.013248239431219e-36, 5.587021513552624e-17, 9.673831051548774]]) forces = [[-1.60366659e-10 -6.10908047e-11 2.32743419e-11] [ 1.60366659e-10 6.10908047e-11 2.32743419e-11] [ 6.10908047e-11 -1.60366659e-10 2.32743419e-11] [-6.10908047e-11 1.60366659e-10 2.32743419e-11] [ 1.60366659e-10 -6.10908047e-11 -2.32743419e-11] [-1.60366659e-10 6.10908047e-11 -2.32743419e-11] [-6.10908047e-11 -1.60366659e-10 -2.32743419e-11] [ 6.10908047e-11 1.60366659e-10 -2.32743419e-11] [ 1.06881169e-09 9.49751029e-10 -2.90780404e-10] [-1.06881169e-09 -9.49751029e-10 -2.90780404e-10] [-9.49751029e-10 1.06881169e-09 -2.90780404e-10] [ 9.49751029e-10 -1.06881169e-09 -2.90780404e-10] [-1.06881169e-09 9.49751029e-10 2.90780404e-10] [ 1.06881169e-09 -9.49751029e-10 2.90780404e-10] [ 9.49751029e-10 1.06881169e-09 2.90780404e-10] [-9.49751029e-10 -1.06881169e-09 2.90780404e-10]] stress = [-1.80689727e-11 -1.80689727e-11 -7.71065261e-12 -3.49532761e-27 -2.48569485e-32 -8.09060957e-48] energy per atom = -3.3187440071832683 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 16:28:45 -49.626086 2.7993 BFGS: 1 16:28:46 -50.711159 1.5760 BFGS: 2 16:28:46 -51.147497 1.2509 BFGS: 3 16:28:46 -51.215723 1.5491 BFGS: 4 16:28:46 -51.268400 1.0668 BFGS: 5 16:28:46 -51.358249 1.0177 BFGS: 6 16:28:46 -51.470026 0.9758 BFGS: 7 16:28:46 -51.577356 0.9244 BFGS: 8 16:28:46 -51.678537 0.8607 BFGS: 9 16:28:46 -51.772689 0.7993 BFGS: 10 16:28:46 -51.860042 0.7496 BFGS: 11 16:28:47 -51.941392 0.7057 BFGS: 12 16:28:47 -52.017436 0.6648 BFGS: 13 16:28:47 -52.088679 0.6266 BFGS: 14 16:28:47 -52.155528 0.5909 BFGS: 15 16:28:47 -52.218439 0.5603 BFGS: 16 16:28:48 -52.277765 0.5249 BFGS: 17 16:28:48 -52.333582 0.4995 BFGS: 18 16:28:48 -52.386335 0.4629 BFGS: 19 16:28:48 -52.434479 0.4490 BFGS: 20 16:28:48 -52.481500 0.3998 BFGS: 21 16:28:49 -52.525370 0.4835 BFGS: 22 16:28:49 -52.567569 0.3470 BFGS: 23 16:28:49 -52.606682 0.4368 BFGS: 24 16:28:49 -52.644184 0.3381 BFGS: 25 16:28:49 -52.679295 0.3865 BFGS: 26 16:28:49 -52.712702 0.3470 BFGS: 27 16:28:50 -52.744173 0.3587 BFGS: 28 16:28:50 -52.774018 0.3356 BFGS: 29 16:28:50 -52.802183 0.3345 BFGS: 30 16:28:50 -52.837109 0.3269 BFGS: 31 16:28:50 -52.861935 0.2666 BFGS: 32 16:28:50 -52.885651 0.2980 BFGS: 33 16:28:50 -52.907810 0.2520 BFGS: 34 16:28:50 -52.932756 0.2694 BFGS: 35 16:28:50 -52.952315 0.2209 BFGS: 36 16:28:50 -52.970483 0.2345 BFGS: 37 16:28:51 -52.987610 0.1975 BFGS: 38 16:28:51 -53.003510 0.2033 BFGS: 39 16:28:51 -53.018393 0.1738 BFGS: 40 16:28:51 -53.032132 0.1733 BFGS: 41 16:28:51 -53.044897 0.1621 BFGS: 42 16:28:51 -53.056580 0.1581 BFGS: 43 16:28:51 -53.067337 0.1509 BFGS: 44 16:28:51 -53.077064 0.1474 BFGS: 45 16:28:51 -53.085918 0.1401 BFGS: 46 16:28:51 -53.093786 0.1375 BFGS: 47 16:28:51 -53.100836 0.1299 BFGS: 48 16:28:52 -53.106939 0.1284 BFGS: 49 16:28:52 -53.112282 0.1201 BFGS: 50 16:28:52 -53.116724 0.1198 BFGS: 51 16:28:52 -53.120456 0.1111 BFGS: 52 16:28:52 -53.123368 0.1114 BFGS: 53 16:28:52 -53.125622 0.1079 BFGS: 54 16:28:52 -53.127207 0.1035 BFGS: 55 16:28:52 -53.127502 0.1329 BFGS: 56 16:28:52 -53.128459 0.0986 BFGS: 57 16:28:52 -53.129846 0.0940 BFGS: 58 16:28:52 -53.133871 0.1108 BFGS: 59 16:28:52 -53.139526 0.1839 BFGS: 60 16:28:52 -53.147756 0.2109 BFGS: 61 16:28:52 -53.157120 0.1837 BFGS: 62 16:28:52 -53.163199 0.0947 BFGS: 63 16:28:53 -53.167726 0.0913 BFGS: 64 16:28:53 -53.171170 0.0946 BFGS: 65 16:28:53 -53.173739 0.1048 BFGS: 66 16:28:53 -53.175547 0.1470 BFGS: 67 16:28:53 -53.176764 0.1563 BFGS: 68 16:28:53 -53.177665 0.1795 BFGS: 69 16:28:53 -53.178847 0.0995 BFGS: 70 16:28:53 -53.180992 0.0997 BFGS: 71 16:28:53 -53.184240 0.3307 BFGS: 72 16:28:53 -53.187233 0.4139 BFGS: 73 16:28:53 -53.191867 0.4119 BFGS: 74 16:28:53 -53.195677 0.3225 BFGS: 75 16:28:54 -53.198896 0.2562 BFGS: 76 16:28:54 -53.201713 0.2057 BFGS: 77 16:28:54 -53.204255 0.1647 BFGS: 78 16:28:54 -53.206603 0.1307 BFGS: 79 16:28:54 -53.208821 0.1023 BFGS: 80 16:28:54 -53.210955 0.0867 BFGS: 81 16:28:54 -53.213045 0.0872 BFGS: 82 16:28:54 -53.215124 0.0881 BFGS: 83 16:28:54 -53.217218 0.0894 BFGS: 84 16:28:54 -53.219348 0.0910 BFGS: 85 16:28:54 -53.221532 0.0927 BFGS: 86 16:28:54 -53.223779 0.0946 BFGS: 87 16:28:54 -53.226100 0.1015 BFGS: 88 16:28:54 -53.228498 0.1137 BFGS: 89 16:28:55 -53.230978 0.1251 BFGS: 90 16:28:55 -53.233539 0.1357 BFGS: 91 16:28:55 -53.236183 0.1454 BFGS: 92 16:28:55 -53.238907 0.1543 BFGS: 93 16:28:55 -53.241711 0.1623 BFGS: 94 16:28:55 -53.244590 0.1694 BFGS: 95 16:28:55 -53.247543 0.1759 BFGS: 96 16:28:55 -53.250567 0.1815 BFGS: 97 16:28:55 -53.253658 0.1865 BFGS: 98 16:28:55 -53.256813 0.1909 BFGS: 99 16:28:56 -53.260028 0.1947 BFGS: 100 16:28:56 -53.263299 0.1980 BFGS: 101 16:28:56 -53.266624 0.2007 BFGS: 102 16:28:56 -53.269997 0.2030 BFGS: 103 16:28:56 -53.273416 0.2049 BFGS: 104 16:28:56 -53.276877 0.2064 BFGS: 105 16:28:56 -53.280375 0.2076 BFGS: 106 16:28:56 -53.283909 0.2085 BFGS: 107 16:28:56 -53.287472 0.2089 BFGS: 108 16:28:57 -53.291063 0.2096 BFGS: 109 16:28:57 -53.294677 0.2089 BFGS: 110 16:28:57 -53.298314 0.2109 BFGS: 111 16:28:57 -53.301958 0.2049 BFGS: 112 16:28:57 -53.305636 0.2203 BFGS: 113 16:28:57 -53.309267 0.1852 BFGS: 114 16:28:57 -53.312955 0.2118 BFGS: 115 16:28:57 -53.316604 0.1971 BFGS: 116 16:28:57 -53.320266 0.2006 BFGS: 117 16:28:57 -53.323918 0.1962 BFGS: 118 16:28:58 -53.327565 0.1956 BFGS: 119 16:28:58 -53.331199 0.1928 BFGS: 120 16:28:58 -53.334819 0.1914 BFGS: 121 16:28:58 -53.338421 0.1889 BFGS: 122 16:28:58 -53.342000 0.1873 BFGS: 123 16:28:58 -53.345553 0.1849 BFGS: 124 16:28:58 -53.349077 0.1832 BFGS: 125 16:28:58 -53.352569 0.1807 BFGS: 126 16:28:58 -53.356024 0.1792 BFGS: 127 16:28:58 -53.359440 0.1762 BFGS: 128 16:28:58 -53.362812 0.1753 BFGS: 129 16:28:58 -53.366138 0.1712 BFGS: 130 16:28:58 -53.369414 0.1722 BFGS: 131 16:28:58 -53.372638 0.1641 BFGS: 132 16:28:58 -53.375803 0.1727 BFGS: 133 16:28:58 -53.378911 0.1502 BFGS: 134 16:28:58 -53.381952 0.1799 BFGS: 135 16:28:58 -53.384932 0.1428 BFGS: 136 16:28:59 -53.387839 0.1625 BFGS: 137 16:28:59 -53.390678 0.1463 BFGS: 138 16:28:59 -53.393440 0.1512 BFGS: 139 16:28:59 -53.396127 0.1434 BFGS: 140 16:28:59 -53.398735 0.1440 BFGS: 141 16:28:59 -53.401262 0.1387 BFGS: 142 16:28:59 -53.403705 0.1381 BFGS: 143 16:28:59 -53.406062 0.1335 BFGS: 144 16:28:59 -53.408331 0.1327 BFGS: 145 16:28:59 -53.410511 0.1280 BFGS: 146 16:28:59 -53.412600 0.1276 BFGS: 147 16:28:59 -53.414595 0.1223 BFGS: 148 16:28:59 -53.416496 0.1230 BFGS: 149 16:28:59 -53.418302 0.1158 BFGS: 150 16:28:59 -53.420010 0.1197 BFGS: 151 16:28:59 -53.421622 0.1072 BFGS: 152 16:28:59 -53.423134 0.1196 BFGS: 153 16:28:59 -53.424549 0.0944 BFGS: 154 16:28:59 -53.425861 0.1218 BFGS: 155 16:28:59 -53.427079 0.0867 BFGS: 156 16:28:59 -53.428194 0.1105 BFGS: 157 16:28:59 -53.425118 0.0846 BFGS: 158 16:28:59 -53.426022 0.0764 BFGS: 159 16:28:59 -53.426807 0.0849 BFGS: 160 16:29:00 -53.427488 0.0763 BFGS: 161 16:29:00 -53.428073 0.0802 BFGS: 162 16:29:00 -53.428567 0.0723 BFGS: 163 16:29:00 -53.428974 0.0750 BFGS: 164 16:29:00 -53.429298 0.0663 BFGS: 165 16:29:00 -53.429545 0.0698 BFGS: 166 16:29:00 -53.429722 0.0575 BFGS: 167 16:29:00 -53.429838 0.0658 BFGS: 168 16:29:00 -53.429910 0.0374 BFGS: 169 16:29:00 -53.429558 0.0649 BFGS: 170 16:29:00 -53.429647 0.0291 BFGS: 171 16:29:00 -53.429783 0.0232 BFGS: 172 16:29:00 -53.429858 0.0126 BFGS: 173 16:29:00 -53.429869 0.0065 BFGS: 174 16:29:00 -53.429871 0.0030 BFGS: 175 16:29:00 -53.429872 0.0029 BFGS: 176 16:29:00 -53.429880 0.0052 BFGS: 177 16:29:00 -53.429899 0.0117 BFGS: 178 16:29:00 -53.430356 0.0215 BFGS: 179 16:29:00 -53.430459 0.0306 BFGS: 180 16:29:00 -53.430621 0.0319 BFGS: 181 16:29:00 -53.430459 0.0271 BFGS: 182 16:29:00 -53.430798 0.0100 BFGS: 183 16:29:00 -53.431296 0.0323 BFGS: 184 16:29:00 -53.431553 0.0625 BFGS: 185 16:29:00 -53.431665 0.0699 BFGS: 186 16:29:00 -53.431750 0.0758 BFGS: 187 16:29:00 -53.431844 0.0802 BFGS: 188 16:29:00 -53.431962 0.0831 BFGS: 189 16:29:00 -53.432116 0.0836 BFGS: 190 16:29:00 -53.432316 0.0804 BFGS: 191 16:29:00 -53.432573 0.0706 BFGS: 192 16:29:00 -53.432844 0.0416 BFGS: 193 16:29:00 -53.432906 0.0150 BFGS: 194 16:29:00 -53.432936 0.0016 BFGS: 195 16:29:00 -53.432941 0.0020 BFGS: 196 16:29:01 -53.432941 0.0002 BFGS: 197 16:29:01 -53.432941 0.0000 BFGS: 198 16:29:01 -53.432941 0.0000 BFGS: 199 16:29:01 -53.432941 0.0000 BFGS: 200 16:29:01 -53.432941 0.0000 BFGS: 201 16:29:01 -53.432941 0.0000 Minimization converged after 201 steps. Maximum force component: 5.18547336213046e-09 eV/Angstrom Maximum stress component: 1.351120730088136e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.80629849 0.36678716 0.00395686] [0.19370151 0.63321284 0.50395686] [0.13321284 0.30629849 0.25395686] [0.86678716 0.69370151 0.75395686] [0.69370151 0.86678716 0.24604314] [0.30629849 0.13321284 0.74604314] [0.36678716 0.80629849 0.99604314] [0.63321284 0.19370151 0.49604314] [0.18790974 0.05271035 0.27158737] [0.81209026 0.94728965 0.77158737] [0.44728965 0.68790974 0.52158737] [0.55271035 0.31209026 0.02158737] [0.31209026 0.55271035 0.97841263] [0.68790974 0.44728965 0.47841263] [0.05271035 0.18790974 0.72841263] [0.94728965 0.81209026 0.22841263]] cellpar = Cell([[3.680811197669058, 4.4301970795070305e-36, 3.903001844741646e-35], [-2.121338977032107e-37, 3.6808111976690436, -2.4256757417376406e-16], [1.4828478375622404e-34, -7.467704933085776e-16, 15.97416070473997]]) forces = [[ 1.78816544e-09 3.01220361e-09 -2.06676009e-09] [-1.78816544e-09 -3.01220361e-09 -2.06676009e-09] [-3.01220361e-09 1.78816544e-09 -2.06676009e-09] [ 3.01220361e-09 -1.78816544e-09 -2.06676009e-09] [-1.78816544e-09 3.01220361e-09 2.06676009e-09] [ 1.78816544e-09 -3.01220361e-09 2.06676009e-09] [ 3.01220361e-09 1.78816544e-09 2.06676009e-09] [-3.01220361e-09 -1.78816544e-09 2.06676009e-09] [ 1.16947191e-09 -5.18547336e-09 3.42869527e-09] [-1.16947191e-09 5.18547336e-09 3.42869527e-09] [ 5.18547336e-09 1.16947191e-09 3.42869527e-09] [-5.18547336e-09 -1.16947191e-09 3.42869527e-09] [-1.16947191e-09 -5.18547336e-09 -3.42869527e-09] [ 1.16947191e-09 5.18547336e-09 -3.42869527e-09] [-5.18547336e-09 1.16947191e-09 -3.42869527e-09] [ 5.18547336e-09 -1.16947191e-09 -3.42869527e-09]] stress = [ 5.55536804e-11 5.55536804e-11 -1.35112073e-10 1.09031221e-25 -2.41379677e-44 2.05805534e-59] energy per atom = -3.285232678627136 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1