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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== 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 16:28:32 -50.144751 2.7792 BFGS: 1 16:28:33 -51.117315 1.6472 BFGS: 2 16:28:33 -51.562568 1.3640 BFGS: 3 16:28:33 -51.655874 1.6766 BFGS: 4 16:28:33 -51.745599 1.1559 BFGS: 5 16:28:33 -51.876990 1.1042 BFGS: 6 16:28:33 -52.006614 1.1409 BFGS: 7 16:28:33 -52.126538 1.1379 BFGS: 8 16:28:33 -52.235039 0.9571 BFGS: 9 16:28:34 -52.330609 0.8076 BFGS: 10 16:28:34 -52.414710 0.7438 BFGS: 11 16:28:34 -52.489956 0.6899 BFGS: 12 16:28:34 -52.558295 0.6416 BFGS: 13 16:28:34 -52.620274 0.5982 BFGS: 14 16:28:34 -52.678428 0.5597 BFGS: 15 16:28:34 -52.733162 0.5280 BFGS: 16 16:28:34 -52.784822 0.4878 BFGS: 17 16:28:34 -52.833614 0.4814 BFGS: 18 16:28:34 -52.880303 0.4263 BFGS: 19 16:28:34 -52.924662 0.4741 BFGS: 20 16:28:34 -52.967650 0.3865 BFGS: 21 16:28:34 -53.008410 0.4780 BFGS: 22 16:28:35 -53.048384 0.3649 BFGS: 23 16:28:35 -53.086222 0.4501 BFGS: 24 16:28:35 -53.128452 0.3851 BFGS: 25 16:28:35 -53.164146 0.3943 BFGS: 26 16:28:35 -53.198894 0.3712 BFGS: 27 16:28:35 -53.232413 0.3690 BFGS: 28 16:28:35 -53.264903 0.3488 BFGS: 29 16:28:35 -53.299166 0.3460 BFGS: 30 16:28:35 -53.329536 0.3174 BFGS: 31 16:28:35 -53.358451 0.3139 BFGS: 32 16:28:35 -53.386293 0.2896 BFGS: 33 16:28:35 -53.412686 0.2821 BFGS: 34 16:28:35 -53.437887 0.2617 BFGS: 35 16:28:35 -53.461569 0.2519 BFGS: 36 16:28:35 -53.483955 0.2363 BFGS: 37 16:28:35 -53.504746 0.2252 BFGS: 38 16:28:35 -53.524163 0.2169 BFGS: 39 16:28:35 -53.541922 0.2044 BFGS: 40 16:28:36 -53.558273 0.2072 BFGS: 41 16:28:36 -53.572936 0.1906 BFGS: 42 16:28:36 -53.586212 0.2103 BFGS: 43 16:28:36 -53.597820 0.1821 BFGS: 44 16:28:36 -53.608142 0.2281 BFGS: 45 16:28:36 -53.616902 0.1745 BFGS: 46 16:28:36 -53.624575 0.2600 BFGS: 47 16:28:36 -53.630978 0.1690 BFGS: 48 16:28:36 -53.636687 0.2895 BFGS: 49 16:28:36 -53.641899 0.1785 BFGS: 50 16:28:36 -53.647571 0.2938 BFGS: 51 16:28:36 -53.654968 0.2009 BFGS: 52 16:28:36 -53.664771 0.2843 BFGS: 53 16:28:36 -53.678525 0.2297 BFGS: 54 16:28:36 -53.697485 0.2754 BFGS: 55 16:28:36 -53.725146 0.1182 BFGS: 56 16:28:36 -53.737793 0.1210 BFGS: 57 16:28:36 -53.745320 0.3146 BFGS: 58 16:28:36 -53.750285 0.1504 BFGS: 59 16:28:36 -53.753708 0.2558 BFGS: 60 16:28:36 -53.755783 0.2911 BFGS: 61 16:28:36 -53.757790 0.2715 BFGS: 62 16:28:36 -53.760299 0.1297 BFGS: 63 16:28:36 -53.761880 0.1936 BFGS: 64 16:28:36 -53.762909 0.1545 BFGS: 65 16:28:36 -53.765767 0.1255 BFGS: 66 16:28:36 -53.769238 0.1411 BFGS: 67 16:28:36 -53.772902 0.1965 BFGS: 68 16:28:36 -53.776815 0.2085 BFGS: 69 16:28:36 -53.780701 0.2188 BFGS: 70 16:28:36 -53.784533 0.1989 BFGS: 71 16:28:37 -53.788115 0.2009 BFGS: 72 16:28:37 -53.791622 0.1529 BFGS: 73 16:28:37 -53.794780 0.1727 BFGS: 74 16:28:37 -53.798016 0.0988 BFGS: 75 16:28:37 -53.800882 0.1208 BFGS: 76 16:28:37 -53.803860 0.0887 BFGS: 77 16:28:37 -53.806695 0.0911 BFGS: 78 16:28:37 -53.809605 0.1015 BFGS: 79 16:28:37 -53.812527 0.1146 BFGS: 80 16:28:37 -53.815537 0.1365 BFGS: 81 16:28:37 -53.818621 0.1559 BFGS: 82 16:28:37 -53.821811 0.1783 BFGS: 83 16:28:37 -53.825102 0.1982 BFGS: 84 16:28:37 -53.828507 0.2186 BFGS: 85 16:28:37 -53.832021 0.2368 BFGS: 86 16:28:37 -53.835649 0.2546 BFGS: 87 16:28:37 -53.839385 0.2704 BFGS: 88 16:28:37 -53.843229 0.2855 BFGS: 89 16:28:37 -53.847173 0.2988 BFGS: 90 16:28:37 -53.851214 0.3114 BFGS: 91 16:28:37 -53.855345 0.3222 BFGS: 92 16:28:37 -53.859562 0.3324 BFGS: 93 16:28:37 -53.863855 0.3410 BFGS: 94 16:28:37 -53.868220 0.3491 BFGS: 95 16:28:37 -53.872647 0.3554 BFGS: 96 16:28:37 -53.877133 0.3620 BFGS: 97 16:28:37 -53.881665 0.3659 BFGS: 98 16:28:37 -53.886244 0.3716 BFGS: 99 16:28:37 -53.890851 0.3724 BFGS: 100 16:28:37 -53.895496 0.3793 BFGS: 101 16:28:37 -53.900144 0.3734 BFGS: 102 16:28:37 -53.904835 0.3886 BFGS: 103 16:28:37 -53.909479 0.3656 BFGS: 104 16:28:37 -53.914183 0.3963 BFGS: 105 16:28:38 -53.918808 0.3692 BFGS: 106 16:28:38 -53.923461 0.3846 BFGS: 107 16:28:38 -53.928066 0.3726 BFGS: 108 16:28:38 -53.932658 0.3766 BFGS: 109 16:28:38 -53.937208 0.3695 BFGS: 110 16:28:38 -53.941723 0.3696 BFGS: 111 16:28:38 -53.946190 0.3634 BFGS: 112 16:28:38 -53.950607 0.3619 BFGS: 113 16:28:38 -53.954965 0.3554 BFGS: 114 16:28:38 -53.959262 0.3533 BFGS: 115 16:28:38 -53.963489 0.3456 BFGS: 116 16:28:38 -53.967644 0.3441 BFGS: 117 16:28:38 -53.971720 0.3340 BFGS: 118 16:28:38 -53.975716 0.3351 BFGS: 119 16:28:38 -53.979623 0.3192 BFGS: 120 16:28:38 -53.983441 0.3284 BFGS: 121 16:28:38 -53.984089 0.3050 BFGS: 122 16:28:38 -53.987498 0.3231 BFGS: 123 16:28:38 -53.990843 0.2901 BFGS: 124 16:28:38 -53.994153 0.3076 BFGS: 125 16:28:38 -53.997376 0.2793 BFGS: 126 16:28:38 -54.000523 0.2885 BFGS: 127 16:28:38 -54.003568 0.2681 BFGS: 128 16:28:38 -54.006517 0.2706 BFGS: 129 16:28:38 -54.009359 0.2546 BFGS: 130 16:28:38 -54.012095 0.2540 BFGS: 131 16:28:38 -54.014720 0.2396 BFGS: 132 16:28:38 -54.017236 0.2381 BFGS: 133 16:28:38 -54.019640 0.2234 BFGS: 134 16:28:38 -54.021933 0.2227 BFGS: 135 16:28:38 -54.024115 0.2062 BFGS: 136 16:28:38 -54.026185 0.2081 BFGS: 137 16:28:38 -54.028146 0.1874 BFGS: 138 16:28:38 -54.029997 0.1947 BFGS: 139 16:28:38 -54.031741 0.1675 BFGS: 140 16:28:39 -54.025372 0.1878 BFGS: 141 16:28:39 -54.026804 0.2247 BFGS: 142 16:28:39 -54.028115 0.1920 BFGS: 143 16:28:39 -54.029335 0.2018 BFGS: 144 16:28:39 -54.030470 0.1822 BFGS: 145 16:28:39 -54.031525 0.1811 BFGS: 146 16:28:39 -54.032500 0.1664 BFGS: 147 16:28:39 -54.033398 0.1610 BFGS: 148 16:28:39 -54.034220 0.1478 BFGS: 149 16:28:39 -54.034968 0.1407 BFGS: 150 16:28:39 -54.035643 0.1279 BFGS: 151 16:28:39 -54.036246 0.1202 BFGS: 152 16:28:39 -54.036779 0.1071 BFGS: 153 16:28:39 -54.037244 0.0998 BFGS: 154 16:28:39 -54.037644 0.0856 BFGS: 155 16:28:39 -54.037980 0.0799 BFGS: 156 16:28:39 -54.038256 0.0628 BFGS: 157 16:28:39 -54.038475 0.0618 BFGS: 158 16:28:39 -54.038639 0.0368 BFGS: 159 16:28:39 -54.038754 0.0490 BFGS: 160 16:28:39 -54.038824 0.0121 BFGS: 161 16:28:39 -54.038857 0.0351 BFGS: 162 16:28:39 -54.038874 0.0102 BFGS: 163 16:28:39 -54.038906 0.0265 BFGS: 164 16:28:39 -54.038934 0.0297 BFGS: 165 16:28:39 -54.038941 0.0139 BFGS: 166 16:28:39 -54.038945 0.0051 BFGS: 167 16:28:39 -54.038952 0.0150 BFGS: 168 16:28:39 -54.038972 0.0408 BFGS: 169 16:28:39 -54.039021 0.0801 BFGS: 170 16:28:39 -54.039147 0.1396 BFGS: 171 16:28:39 -54.039436 0.2159 BFGS: 172 16:28:40 -54.040029 0.2908 BFGS: 173 16:28:40 -54.041063 0.3190 BFGS: 174 16:28:40 -54.042195 0.2359 BFGS: 175 16:28:40 -54.042864 0.1375 BFGS: 176 16:28:40 -54.043391 0.0369 BFGS: 177 16:28:40 -54.043743 0.0609 BFGS: 178 16:28:40 -54.043845 0.0896 BFGS: 179 16:28:40 -54.043878 0.0793 BFGS: 180 16:28:40 -54.043915 0.0480 BFGS: 181 16:28:40 -54.043939 0.0247 BFGS: 182 16:28:40 -54.043990 0.0189 BFGS: 183 16:28:40 -54.044060 0.0502 BFGS: 184 16:28:40 -54.044132 0.0499 BFGS: 185 16:28:40 -54.044158 0.0173 BFGS: 186 16:28:40 -54.044159 0.0027 BFGS: 187 16:28:40 -54.044159 0.0001 BFGS: 188 16:28:40 -54.044159 0.0000 BFGS: 189 16:28:40 -54.044159 0.0000 BFGS: 190 16:28:40 -54.044159 0.0000 BFGS: 191 16:28:40 -54.044159 0.0000 BFGS: 192 16:28:40 -54.044159 0.0000 Minimization converged after 192 steps. Maximum force component: 5.390838815043237e-10 eV/Angstrom Maximum stress component: 2.6433477641436544e-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 = [[0.81014146 0.36663307 0.00375296] [0.18985854 0.63336693 0.50375296] [0.13336693 0.31014146 0.25375296] [0.86663307 0.68985854 0.75375296] [0.68985854 0.86663307 0.24624704] [0.31014146 0.13336693 0.74624704] [0.36663307 0.81014146 0.99624704] [0.63336693 0.18985854 0.49624704] [0.18731745 0.05514059 0.27143616] [0.81268255 0.94485941 0.77143616] [0.44485941 0.68731745 0.52143616] [0.55514059 0.31268255 0.02143616] [0.31268255 0.55514059 0.97856384] [0.68731745 0.44485941 0.47856384] [0.05514059 0.18731745 0.72856384] [0.94485941 0.81268255 0.22856384]] cellpar = Cell([[3.6620226494979202, 6.023873217459379e-36, -3.9936010369265094e-35], [-9.887740751982021e-36, 3.6620226494979233, -5.0456002214683244e-17], [-1.0110385859755671e-33, -1.9192369956106457e-16, 16.101977305162656]]) forces = [[-1.64500643e-11 -5.56753770e-11 -2.26580814e-12] [ 1.64500643e-11 5.56753770e-11 -2.26580814e-12] [ 5.56753770e-11 -1.64500643e-11 -2.26580814e-12] [-5.56753770e-11 1.64500643e-11 -2.26580814e-12] [ 1.64500643e-11 -5.56753770e-11 2.26580814e-12] [-1.64500643e-11 5.56753770e-11 2.26580814e-12] [-5.56753770e-11 -1.64500643e-11 2.26580814e-12] [ 5.56753770e-11 1.64500643e-11 2.26580814e-12] [ 2.93758888e-10 3.57426807e-10 5.39083882e-10] [-2.93758888e-10 -3.57426807e-10 5.39083882e-10] [-3.57426807e-10 2.93758888e-10 5.39083882e-10] [ 3.57426807e-10 -2.93758888e-10 5.39083882e-10] [-2.93758888e-10 3.57426807e-10 -5.39083882e-10] [ 2.93758888e-10 -3.57426807e-10 -5.39083882e-10] [ 3.57426807e-10 2.93758888e-10 -5.39083882e-10] [-3.57426807e-10 -2.93758888e-10 -5.39083882e-10]] stress = [-2.64334776e-11 -2.64334776e-11 -6.63432495e-12 6.78984295e-28 5.35131097e-32 -2.37645946e-47] energy per atom = -3.3234386372739078 =============================================== ==== 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 16:28:41 -50.815238 3.9983 BFGS: 1 16:28:42 -52.361114 1.7589 BFGS: 2 16:28:42 -52.236253 4.0114 BFGS: 3 16:28:42 -52.739554 1.4803 BFGS: 4 16:28:42 -52.767747 1.3110 BFGS: 5 16:28:42 -52.794111 0.4970 BFGS: 6 16:28:42 -52.832888 0.6038 BFGS: 7 16:28:42 -52.895639 1.0135 BFGS: 8 16:28:42 -52.942456 1.0120 BFGS: 9 16:28:42 -52.979779 0.7535 BFGS: 10 16:28:42 -53.010620 0.5005 BFGS: 11 16:28:42 -53.038293 0.4374 BFGS: 12 16:28:42 -53.065813 0.3922 BFGS: 13 16:28:42 -53.093472 0.4297 BFGS: 14 16:28:42 -53.123777 0.5199 BFGS: 15 16:28:42 -53.155507 0.5799 BFGS: 16 16:28:42 -53.188470 0.6212 BFGS: 17 16:28:42 -53.222448 0.6483 BFGS: 18 16:28:42 -53.257230 0.6651 BFGS: 19 16:28:42 -53.292624 0.6740 BFGS: 20 16:28:42 -53.328452 0.6769 BFGS: 21 16:28:42 -53.364556 0.6752 BFGS: 22 16:28:42 -53.400789 0.6696 BFGS: 23 16:28:43 -53.437016 0.6611 BFGS: 24 16:28:43 -53.473113 0.6501 BFGS: 25 16:28:43 -53.508961 0.6370 BFGS: 26 16:28:43 -53.544453 0.6222 BFGS: 27 16:28:43 -53.579486 0.6060 BFGS: 28 16:28:43 -53.613960 0.5884 BFGS: 29 16:28:43 -53.647786 0.5697 BFGS: 30 16:28:43 -53.680876 0.5500 BFGS: 31 16:28:43 -53.713148 0.5294 BFGS: 32 16:28:43 -53.744524 0.5079 BFGS: 33 16:28:43 -53.774933 0.4858 BFGS: 34 16:28:43 -53.804305 0.4629 BFGS: 35 16:28:43 -53.832615 0.4393 BFGS: 36 16:28:43 -53.859742 0.4156 BFGS: 37 16:28:43 -53.885646 0.3904 BFGS: 38 16:28:43 -53.910282 0.3657 BFGS: 39 16:28:43 -53.933604 0.3401 BFGS: 40 16:28:43 -53.955570 0.3146 BFGS: 41 16:28:43 -53.976146 0.2886 BFGS: 42 16:28:43 -53.995300 0.2626 BFGS: 43 16:28:43 -54.013006 0.2366 BFGS: 44 16:28:43 -54.029245 0.2108 BFGS: 45 16:28:43 -54.046865 0.1833 BFGS: 46 16:28:43 -54.060260 0.1641 BFGS: 47 16:28:43 -54.072143 0.1378 BFGS: 48 16:28:43 -54.082567 0.1158 BFGS: 49 16:28:43 -54.091595 0.0934 BFGS: 50 16:28:43 -54.099358 0.1048 BFGS: 51 16:28:43 -54.106065 0.1189 BFGS: 52 16:28:43 -54.112109 0.1338 BFGS: 53 16:28:43 -54.118168 0.1485 BFGS: 54 16:28:43 -54.125433 0.1632 BFGS: 55 16:28:43 -54.135193 0.1758 BFGS: 56 16:28:43 -54.146691 0.1860 BFGS: 57 16:28:44 -54.164008 0.1934 BFGS: 58 16:28:44 -54.185256 0.2023 BFGS: 59 16:28:44 -54.210621 0.2390 BFGS: 60 16:28:44 -54.236506 0.2104 BFGS: 61 16:28:44 -54.264968 0.4973 BFGS: 62 16:28:44 -54.286278 0.1982 BFGS: 63 16:28:44 -54.309576 0.2796 BFGS: 64 16:28:44 -54.326578 0.1883 BFGS: 65 16:28:44 -54.340966 0.2481 BFGS: 66 16:28:44 -54.351030 0.1778 BFGS: 67 16:28:44 -54.359324 0.2385 BFGS: 68 16:28:44 -54.365163 0.1388 BFGS: 69 16:28:44 -54.370302 0.2322 BFGS: 70 16:28:44 -54.374017 0.1244 BFGS: 71 16:28:44 -54.377188 0.1777 BFGS: 72 16:28:44 -54.379625 0.1249 BFGS: 73 16:28:44 -54.381622 0.1458 BFGS: 74 16:28:44 -54.383160 0.1136 BFGS: 75 16:28:44 -54.384339 0.1274 BFGS: 76 16:28:44 -54.385154 0.0921 BFGS: 77 16:28:44 -54.385640 0.1169 BFGS: 78 16:28:44 -54.385808 0.0420 BFGS: 79 16:28:44 -54.385925 0.0827 BFGS: 80 16:28:44 -54.386061 0.0357 BFGS: 81 16:28:44 -54.386155 0.0372 BFGS: 82 16:28:44 -54.386251 0.0260 BFGS: 83 16:28:44 -54.386337 0.0107 BFGS: 84 16:28:44 -54.386379 0.0108 BFGS: 85 16:28:44 -54.386389 0.0120 BFGS: 86 16:28:44 -54.386396 0.0128 BFGS: 87 16:28:44 -54.386412 0.0174 BFGS: 88 16:28:44 -54.386455 0.0326 BFGS: 89 16:28:44 -54.386568 0.0559 BFGS: 90 16:28:44 -54.386848 0.0880 BFGS: 91 16:28:44 -54.387405 0.1164 BFGS: 92 16:28:44 -54.388010 0.1302 BFGS: 93 16:28:44 -54.388506 0.1318 BFGS: 94 16:28:44 -54.388930 0.1234 BFGS: 95 16:28:44 -54.389279 0.1059 BFGS: 96 16:28:44 -54.389546 0.0805 BFGS: 97 16:28:44 -54.389738 0.0467 BFGS: 98 16:28:44 -54.389881 0.0205 BFGS: 99 16:28:44 -54.390122 0.0314 BFGS: 100 16:28:44 -54.390536 0.0720 BFGS: 101 16:28:45 -54.391067 0.1038 BFGS: 102 16:28:45 -54.391692 0.1288 BFGS: 103 16:28:45 -54.392385 0.1470 BFGS: 104 16:28:45 -54.393129 0.1616 BFGS: 105 16:28:45 -54.393902 0.1701 BFGS: 106 16:28:45 -54.394692 0.1787 BFGS: 107 16:28:45 -54.395469 0.1766 BFGS: 108 16:28:45 -54.396246 0.1872 BFGS: 109 16:28:45 -54.396945 0.1593 BFGS: 110 16:28:45 -54.397652 0.2061 BFGS: 111 16:28:45 -54.398204 0.1408 BFGS: 112 16:28:45 -54.398686 0.1603 BFGS: 113 16:28:45 -54.399070 0.1196 BFGS: 114 16:28:45 -54.399327 0.0953 BFGS: 115 16:28:45 -54.399476 0.0427 BFGS: 116 16:28:45 -54.399511 0.0134 BFGS: 117 16:28:45 -54.399518 0.0015 BFGS: 118 16:28:45 -54.399519 0.0037 BFGS: 119 16:28:45 -54.399519 0.0006 BFGS: 120 16:28:45 -54.399519 0.0005 BFGS: 121 16:28:45 -54.399519 0.0001 BFGS: 122 16:28:45 -54.399519 0.0000 BFGS: 123 16:28:45 -54.399519 0.0000 BFGS: 124 16:28:45 -54.399519 0.0000 BFGS: 125 16:28:45 -54.399519 0.0000 BFGS: 126 16:28:45 -54.399519 0.0000 BFGS: 127 16:28:45 -54.399519 0.0000 Minimization converged after 127 steps. Maximum force component: 2.667026534635773e-09 eV/Angstrom Maximum stress component: 5.86135836399923e-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 = [[0.84822785 0.3433038 0.13816017] [0.15177215 0.6566962 0.63816017] [0.1566962 0.34822785 0.38816017] [0.8433038 0.65177215 0.88816017] [0.65177215 0.8433038 0.11183983] [0.34822785 0.1566962 0.61183983] [0.3433038 0.84822785 0.86183983] [0.6566962 0.15177215 0.36183983] [0.94157038 0.23989378 0.21666196] [0.05842962 0.76010622 0.71666196] [0.26010622 0.44157038 0.46666196] [0.73989378 0.55842962 0.96666196] [0.55842962 0.73989378 0.03333804] [0.44157038 0.26010622 0.53333804] [0.23989378 0.94157038 0.78333804] [0.76010622 0.05842962 0.28333804]] cellpar = Cell([[5.100271879531368, -1.306400253844714e-35, 1.6446945796135292e-51], [-2.7851788322350147e-35, 5.100271879531368, -4.0004203332322114e-16], [4.2391345884802205e-51, -9.099283819064067e-16, 8.915867472105997]]) forces = [[ 3.71872666e-10 7.59007245e-10 4.63175391e-11] [-3.71872666e-10 -7.59007245e-10 4.63175391e-11] [-7.59007245e-10 3.71872666e-10 4.63175391e-11] [ 7.59007245e-10 -3.71872666e-10 4.63175391e-11] [-3.71872666e-10 7.59007245e-10 -4.63175391e-11] [ 3.71872666e-10 -7.59007245e-10 -4.63175391e-11] [ 7.59007245e-10 3.71872666e-10 -4.63175391e-11] [-7.59007245e-10 -3.71872666e-10 -4.63175391e-11] [-2.66702653e-09 -1.97334747e-09 5.33711572e-10] [ 2.66702653e-09 1.97334747e-09 5.33711572e-10] [ 1.97334747e-09 -2.66702653e-09 5.33711572e-10] [-1.97334747e-09 2.66702653e-09 5.33711572e-10] [ 2.66702653e-09 -1.97334747e-09 -5.33711572e-10] [-2.66702653e-09 1.97334747e-09 -5.33711572e-10] [-1.97334747e-09 -2.66702653e-09 -5.33711572e-10] [ 1.97334747e-09 2.66702653e-09 -5.33711572e-10]] stress = [ 5.86135836e-11 5.86135836e-11 4.53006460e-11 -3.37306819e-26 3.79517120e-62 2.92173351e-62] energy per atom = -3.3456486386082553 =============================================== ==== 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 16:28:47 -50.029203 2.9556 BFGS: 1 16:28:47 -51.158387 1.6691 BFGS: 2 16:28:47 -51.621454 1.3968 BFGS: 3 16:28:47 -51.512618 4.2226 BFGS: 4 16:28:48 -51.758444 1.1560 BFGS: 5 16:28:48 -51.840232 1.0986 BFGS: 6 16:28:48 -51.980360 0.9915 BFGS: 7 16:28:48 -52.102411 0.8991 BFGS: 8 16:28:48 -52.209492 0.8313 BFGS: 9 16:28:49 -52.304406 0.7718 BFGS: 10 16:28:49 -52.389150 0.7189 BFGS: 11 16:28:49 -52.465399 0.6705 BFGS: 12 16:28:49 -52.534506 0.6263 BFGS: 13 16:28:49 -52.596824 0.5855 BFGS: 14 16:28:49 -52.654793 0.5476 BFGS: 15 16:28:49 -52.708784 0.5164 BFGS: 16 16:28:49 -52.759348 0.4840 BFGS: 17 16:28:49 -52.806732 0.4535 BFGS: 18 16:28:49 -52.851490 0.4236 BFGS: 19 16:28:49 -52.893959 0.3975 BFGS: 20 16:28:49 -52.934518 0.3691 BFGS: 21 16:28:49 -52.973300 0.3489 BFGS: 22 16:28:49 -53.010746 0.3170 BFGS: 23 16:28:49 -53.046550 0.3291 BFGS: 24 16:28:49 -53.087429 0.2825 BFGS: 25 16:28:49 -53.120596 0.3471 BFGS: 26 16:28:49 -53.153556 0.2868 BFGS: 27 16:28:49 -53.184945 0.3157 BFGS: 28 16:28:50 -53.215832 0.2939 BFGS: 29 16:28:50 -53.248664 0.3029 BFGS: 30 16:28:50 -53.277950 0.2902 BFGS: 31 16:28:50 -53.306250 0.2884 BFGS: 32 16:28:50 -53.333802 0.2806 BFGS: 33 16:28:50 -53.360453 0.2752 BFGS: 34 16:28:50 -53.386246 0.2685 BFGS: 35 16:28:50 -53.411097 0.2624 BFGS: 36 16:28:50 -53.434989 0.2567 BFGS: 37 16:28:50 -53.457857 0.2516 BFGS: 38 16:28:50 -53.479662 0.2474 BFGS: 39 16:28:50 -53.500344 0.2440 BFGS: 40 16:28:50 -53.519860 0.2419 BFGS: 41 16:28:50 -53.538156 0.2404 BFGS: 42 16:28:50 -53.555193 0.2403 BFGS: 43 16:28:50 -53.570928 0.2405 BFGS: 44 16:28:50 -53.585332 0.2417 BFGS: 45 16:28:50 -53.598377 0.2426 BFGS: 46 16:28:50 -53.610050 0.2438 BFGS: 47 16:28:50 -53.620344 0.2437 BFGS: 48 16:28:50 -53.629271 0.2432 BFGS: 49 16:28:50 -53.636853 0.2394 BFGS: 50 16:28:50 -53.643145 0.2344 BFGS: 51 16:28:50 -53.648245 0.2215 BFGS: 52 16:28:50 -53.652355 0.2069 BFGS: 53 16:28:50 -53.655964 0.1630 BFGS: 54 16:28:50 -53.659799 0.1380 BFGS: 55 16:28:50 -53.667196 0.1261 BFGS: 56 16:28:50 -53.679739 0.2600 BFGS: 57 16:28:50 -53.691851 0.2799 BFGS: 58 16:28:50 -53.699991 0.1362 BFGS: 59 16:28:50 -53.706047 0.2659 BFGS: 60 16:28:50 -53.711165 0.2979 BFGS: 61 16:28:50 -53.715542 0.3602 BFGS: 62 16:28:51 -53.719437 0.3686 BFGS: 63 16:28:51 -53.722957 0.3595 BFGS: 64 16:28:51 -53.726204 0.2910 BFGS: 65 16:28:51 -53.729111 0.1538 BFGS: 66 16:28:51 -53.731349 0.1387 BFGS: 67 16:28:51 -53.733271 0.1775 BFGS: 68 16:28:51 -53.739013 0.2844 BFGS: 69 16:28:51 -53.743208 0.2804 BFGS: 70 16:28:51 -53.746656 0.2301 BFGS: 71 16:28:51 -53.749432 0.1642 BFGS: 72 16:28:51 -53.751606 0.1080 BFGS: 73 16:28:51 -53.753314 0.1064 BFGS: 74 16:28:51 -53.754747 0.1046 BFGS: 75 16:28:51 -53.756133 0.1029 BFGS: 76 16:28:51 -53.757686 0.1015 BFGS: 77 16:28:51 -53.759547 0.1424 BFGS: 78 16:28:51 -53.761777 0.1822 BFGS: 79 16:28:51 -53.764383 0.2209 BFGS: 80 16:28:51 -53.767343 0.2586 BFGS: 81 16:28:51 -53.770625 0.2953 BFGS: 82 16:28:51 -53.774193 0.3308 BFGS: 83 16:28:51 -53.778015 0.3654 BFGS: 84 16:28:51 -53.782060 0.3988 BFGS: 85 16:28:51 -53.786305 0.4312 BFGS: 86 16:28:51 -53.790728 0.4625 BFGS: 87 16:28:51 -53.795313 0.4927 BFGS: 88 16:28:51 -53.800048 0.5218 BFGS: 89 16:28:51 -53.804924 0.5498 BFGS: 90 16:28:51 -53.809934 0.5765 BFGS: 91 16:28:51 -53.815074 0.6021 BFGS: 92 16:28:51 -53.820343 0.6263 BFGS: 93 16:28:51 -53.825739 0.6491 BFGS: 94 16:28:51 -53.831264 0.6701 BFGS: 95 16:28:51 -53.836917 0.6892 BFGS: 96 16:28:51 -53.842700 0.7059 BFGS: 97 16:28:51 -53.848613 0.7198 BFGS: 98 16:28:52 -53.854654 0.7302 BFGS: 99 16:28:52 -53.860820 0.7362 BFGS: 100 16:28:52 -53.867100 0.7369 BFGS: 101 16:28:52 -53.873479 0.7308 BFGS: 102 16:28:52 -53.879936 0.7164 BFGS: 103 16:28:52 -53.886452 0.6929 BFGS: 104 16:28:52 -53.893009 0.6598 BFGS: 105 16:28:52 -53.899590 0.6172 BFGS: 106 16:28:52 -53.906174 0.5655 BFGS: 107 16:28:52 -53.912740 0.5058 BFGS: 108 16:28:52 -53.919263 0.4394 BFGS: 109 16:28:52 -53.925718 0.3684 BFGS: 110 16:28:52 -53.932078 0.2952 BFGS: 111 16:28:52 -53.938315 0.2224 BFGS: 112 16:28:52 -53.944405 0.1532 BFGS: 113 16:28:52 -53.950321 0.0916 BFGS: 114 16:28:52 -53.953114 0.0597 BFGS: 115 16:28:52 -53.958384 0.0679 BFGS: 116 16:28:52 -53.963453 0.1112 BFGS: 117 16:28:52 -53.968342 0.1468 BFGS: 118 16:28:52 -53.972982 0.1811 BFGS: 119 16:28:52 -53.977389 0.2069 BFGS: 120 16:28:52 -53.981541 0.2317 BFGS: 121 16:28:52 -53.985462 0.2502 BFGS: 122 16:28:52 -53.989148 0.2684 BFGS: 123 16:28:52 -53.992624 0.2815 BFGS: 124 16:28:52 -53.995892 0.2950 BFGS: 125 16:28:52 -53.998976 0.3039 BFGS: 126 16:28:52 -53.993521 0.3238 BFGS: 127 16:28:52 -53.996069 0.4237 BFGS: 128 16:28:52 -53.998511 0.4504 BFGS: 129 16:28:52 -54.000829 0.4753 BFGS: 130 16:28:52 -54.003074 0.4780 BFGS: 131 16:28:52 -54.005216 0.4826 BFGS: 132 16:28:52 -54.007277 0.4774 BFGS: 133 16:28:52 -54.009246 0.4743 BFGS: 134 16:28:52 -54.011137 0.4664 BFGS: 135 16:28:53 -54.012947 0.4601 BFGS: 136 16:28:53 -54.014685 0.4512 BFGS: 137 16:28:53 -54.016352 0.4435 BFGS: 138 16:28:53 -54.017955 0.4341 BFGS: 139 16:28:53 -54.019493 0.4255 BFGS: 140 16:28:53 -54.020973 0.4157 BFGS: 141 16:28:53 -54.022394 0.4066 BFGS: 142 16:28:53 -54.023762 0.3964 BFGS: 143 16:28:53 -54.025076 0.3868 BFGS: 144 16:28:53 -54.026339 0.3763 BFGS: 145 16:28:53 -54.027552 0.3663 BFGS: 146 16:28:54 -54.028717 0.3554 BFGS: 147 16:28:54 -54.029834 0.3452 BFGS: 148 16:28:54 -54.030906 0.3340 BFGS: 149 16:28:54 -54.031932 0.3236 BFGS: 150 16:28:54 -54.032914 0.3120 BFGS: 151 16:28:54 -54.033851 0.3015 BFGS: 152 16:28:54 -54.034746 0.2895 BFGS: 153 16:28:54 -54.035597 0.2792 BFGS: 154 16:28:54 -54.036406 0.2665 BFGS: 155 16:28:54 -54.037172 0.2567 BFGS: 156 16:28:54 -54.037897 0.2429 BFGS: 157 16:28:54 -54.038579 0.2344 BFGS: 158 16:28:54 -54.039221 0.2186 BFGS: 159 16:28:54 -54.039819 0.2126 BFGS: 160 16:28:55 -54.040380 0.1933 BFGS: 161 16:28:55 -54.040896 0.1915 BFGS: 162 16:28:55 -54.041376 0.1678 BFGS: 163 16:28:55 -54.041811 0.1685 BFGS: 164 16:28:55 -54.042210 0.1454 BFGS: 165 16:28:55 -54.042566 0.1429 BFGS: 166 16:28:55 -54.042884 0.1241 BFGS: 167 16:28:55 -54.043162 0.1179 BFGS: 168 16:28:55 -54.043401 0.1021 BFGS: 169 16:28:56 -54.043601 0.0939 BFGS: 170 16:28:56 -54.043762 0.0796 BFGS: 171 16:28:56 -54.043885 0.0708 BFGS: 172 16:28:56 -54.043969 0.0566 BFGS: 173 16:28:56 -54.044016 0.0485 BFGS: 174 16:28:56 -54.044026 0.0334 BFGS: 175 16:28:56 -54.044027 0.0385 BFGS: 176 16:28:56 -54.044035 0.0392 BFGS: 177 16:28:56 -54.044048 0.0370 BFGS: 178 16:28:56 -54.044059 0.0221 BFGS: 179 16:28:56 -54.044067 0.0097 BFGS: 180 16:28:56 -54.044076 0.0035 BFGS: 181 16:28:57 -54.044088 0.0084 BFGS: 182 16:28:57 -54.044098 0.0089 BFGS: 183 16:28:57 -54.044102 0.0039 BFGS: 184 16:28:57 -54.044102 0.0011 BFGS: 185 16:28:57 -54.044101 0.0005 BFGS: 186 16:28:57 -54.044101 0.0004 BFGS: 187 16:28:57 -54.044101 0.0007 BFGS: 188 16:28:57 -54.044101 0.0016 BFGS: 189 16:28:57 -54.044101 0.0029 BFGS: 190 16:28:57 -54.044102 0.0046 BFGS: 191 16:28:57 -54.044107 0.0068 BFGS: 192 16:28:57 -54.044117 0.0085 BFGS: 193 16:28:57 -54.044135 0.0078 BFGS: 194 16:28:58 -54.044151 0.0037 BFGS: 195 16:28:58 -54.044158 0.0005 BFGS: 196 16:28:58 -54.044159 0.0003 BFGS: 197 16:28:58 -54.044159 0.0002 BFGS: 198 16:28:58 -54.044159 0.0001 BFGS: 199 16:28:58 -54.044159 0.0000 BFGS: 200 16:28:58 -54.044159 0.0000 BFGS: 201 16:28:58 -54.044159 0.0000 BFGS: 202 16:28:58 -54.044159 0.0000 Minimization converged after 202 steps. Maximum force component: 4.60243211902899e-09 eV/Angstrom Maximum stress component: 6.514547264595467e-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 = [[0.81014146 0.36663307 0.00375296] [0.18985854 0.63336693 0.50375296] [0.13336693 0.31014146 0.25375296] [0.86663307 0.68985854 0.75375296] [0.68985854 0.86663307 0.24624704] [0.31014146 0.13336693 0.74624704] [0.36663307 0.81014146 0.99624704] [0.63336693 0.18985854 0.49624704] [0.18731745 0.05514059 0.27143616] [0.81268255 0.94485941 0.77143616] [0.44485941 0.68731745 0.52143616] [0.55514059 0.31268255 0.02143616] [0.31268255 0.55514059 0.97856384] [0.68731745 0.44485941 0.47856384] [0.05514059 0.18731745 0.72856384] [0.94485941 0.81268255 0.22856384]] cellpar = Cell([[3.6620226501278927, -3.2563767047368243e-35, -6.49209014017759e-35], [-6.537427817475906e-35, 3.6620226501278927, -9.543851092358032e-17], [-2.5310339669655124e-34, -2.9012736612611504e-16, 16.101977297783282]]) forces = [[ 2.30888332e-09 1.64621674e-09 -1.72078652e-09] [-2.30888332e-09 -1.64621674e-09 -1.72078652e-09] [-1.64621674e-09 2.30888332e-09 -1.72078652e-09] [ 1.64621674e-09 -2.30888332e-09 -1.72078652e-09] [-2.30888332e-09 1.64621674e-09 1.72078652e-09] [ 2.30888332e-09 -1.64621674e-09 1.72078652e-09] [ 1.64621674e-09 2.30888332e-09 1.72078652e-09] [-1.64621674e-09 -2.30888332e-09 1.72078652e-09] [-5.58777905e-10 -4.60243212e-09 -7.67904274e-10] [ 5.58777905e-10 4.60243212e-09 -7.67904274e-10] [ 4.60243212e-09 -5.58777905e-10 -7.67904274e-10] [-4.60243212e-09 5.58777905e-10 -7.67904274e-10] [ 5.58777905e-10 -4.60243212e-09 7.67904274e-10] [-5.58777905e-10 4.60243212e-09 7.67904274e-10] [-4.60243212e-09 -5.58777905e-10 7.67904274e-10] [ 4.60243212e-09 5.58777905e-10 7.67904274e-10]] stress = [ 6.51454726e-11 6.51454726e-11 -3.78062300e-13 4.16956966e-27 1.13890149e-45 -8.57046469e-61] energy per atom = -3.3234386372735463 =============================================== 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