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 11:04:31 -50.144751 2.779159 BFGS: 1 11:04:31 -51.117315 1.647166 BFGS: 2 11:04:31 -51.562568 1.364026 BFGS: 3 11:04:31 -51.655874 1.676593 BFGS: 4 11:04:31 -51.745599 1.155947 BFGS: 5 11:04:31 -51.876990 1.104220 BFGS: 6 11:04:31 -52.006614 1.140860 BFGS: 7 11:04:31 -52.126538 1.137857 BFGS: 8 11:04:31 -52.235039 0.957147 BFGS: 9 11:04:31 -52.330609 0.807597 BFGS: 10 11:04:31 -52.414710 0.743783 BFGS: 11 11:04:32 -52.489956 0.689878 BFGS: 12 11:04:32 -52.558295 0.641642 BFGS: 13 11:04:32 -52.620274 0.598186 BFGS: 14 11:04:32 -52.678428 0.559719 BFGS: 15 11:04:32 -52.733162 0.528019 BFGS: 16 11:04:32 -52.784822 0.487774 BFGS: 17 11:04:32 -52.833614 0.481427 BFGS: 18 11:04:32 -52.880303 0.426291 BFGS: 19 11:04:32 -52.924662 0.474117 BFGS: 20 11:04:32 -52.967650 0.386540 BFGS: 21 11:04:32 -53.008410 0.477996 BFGS: 22 11:04:32 -53.048384 0.364897 BFGS: 23 11:04:32 -53.086222 0.450141 BFGS: 24 11:04:32 -53.128452 0.385059 BFGS: 25 11:04:32 -53.164146 0.394344 BFGS: 26 11:04:32 -53.198894 0.371210 BFGS: 27 11:04:32 -53.232413 0.369007 BFGS: 28 11:04:32 -53.264903 0.348811 BFGS: 29 11:04:32 -53.299166 0.345989 BFGS: 30 11:04:32 -53.329536 0.317369 BFGS: 31 11:04:32 -53.358451 0.313926 BFGS: 32 11:04:32 -53.386293 0.289620 BFGS: 33 11:04:32 -53.412686 0.282144 BFGS: 34 11:04:32 -53.437887 0.261716 BFGS: 35 11:04:32 -53.461569 0.251856 BFGS: 36 11:04:32 -53.483955 0.236314 BFGS: 37 11:04:33 -53.504746 0.225212 BFGS: 38 11:04:33 -53.524163 0.216909 BFGS: 39 11:04:33 -53.541922 0.204426 BFGS: 40 11:04:33 -53.558273 0.207197 BFGS: 41 11:04:33 -53.572936 0.190594 BFGS: 42 11:04:33 -53.586212 0.210270 BFGS: 43 11:04:33 -53.597820 0.182064 BFGS: 44 11:04:33 -53.608142 0.228143 BFGS: 45 11:04:33 -53.616902 0.174481 BFGS: 46 11:04:33 -53.624575 0.259972 BFGS: 47 11:04:33 -53.630978 0.169001 BFGS: 48 11:04:33 -53.636687 0.289466 BFGS: 49 11:04:33 -53.641899 0.178492 BFGS: 50 11:04:33 -53.647571 0.293758 BFGS: 51 11:04:33 -53.654968 0.200942 BFGS: 52 11:04:33 -53.664771 0.284317 BFGS: 53 11:04:33 -53.678525 0.229744 BFGS: 54 11:04:33 -53.697485 0.275350 BFGS: 55 11:04:33 -53.725146 0.118198 BFGS: 56 11:04:33 -53.737793 0.120968 BFGS: 57 11:04:33 -53.745320 0.314633 BFGS: 58 11:04:33 -53.750285 0.150418 BFGS: 59 11:04:33 -53.753708 0.255840 BFGS: 60 11:04:33 -53.755783 0.291117 BFGS: 61 11:04:33 -53.757790 0.271541 BFGS: 62 11:04:33 -53.760299 0.129681 BFGS: 63 11:04:33 -53.761880 0.193575 BFGS: 64 11:04:33 -53.762909 0.154471 BFGS: 65 11:04:33 -53.765767 0.125545 BFGS: 66 11:04:33 -53.769238 0.141137 BFGS: 67 11:04:33 -53.772902 0.196527 BFGS: 68 11:04:33 -53.776815 0.208505 BFGS: 69 11:04:33 -53.780701 0.218777 BFGS: 70 11:04:33 -53.784533 0.198908 BFGS: 71 11:04:33 -53.788115 0.200900 BFGS: 72 11:04:33 -53.791622 0.152874 BFGS: 73 11:04:33 -53.794780 0.172704 BFGS: 74 11:04:34 -53.798016 0.098754 BFGS: 75 11:04:34 -53.800882 0.120796 BFGS: 76 11:04:34 -53.803860 0.088737 BFGS: 77 11:04:34 -53.806695 0.091076 BFGS: 78 11:04:34 -53.809605 0.101530 BFGS: 79 11:04:34 -53.812527 0.114575 BFGS: 80 11:04:34 -53.815537 0.136461 BFGS: 81 11:04:34 -53.818621 0.155906 BFGS: 82 11:04:34 -53.821811 0.178300 BFGS: 83 11:04:34 -53.825102 0.198234 BFGS: 84 11:04:34 -53.828507 0.218609 BFGS: 85 11:04:34 -53.832021 0.236825 BFGS: 86 11:04:34 -53.835649 0.254583 BFGS: 87 11:04:34 -53.839385 0.270409 BFGS: 88 11:04:34 -53.843229 0.285497 BFGS: 89 11:04:34 -53.847173 0.298808 BFGS: 90 11:04:34 -53.851214 0.311359 BFGS: 91 11:04:34 -53.855345 0.322220 BFGS: 92 11:04:34 -53.859562 0.332445 BFGS: 93 11:04:34 -53.863855 0.340969 BFGS: 94 11:04:34 -53.868220 0.349148 BFGS: 95 11:04:34 -53.872647 0.355425 BFGS: 96 11:04:34 -53.877133 0.361968 BFGS: 97 11:04:34 -53.881665 0.365899 BFGS: 98 11:04:34 -53.886244 0.371575 BFGS: 99 11:04:34 -53.890851 0.372354 BFGS: 100 11:04:34 -53.895496 0.379262 BFGS: 101 11:04:34 -53.900144 0.373413 BFGS: 102 11:04:34 -53.904835 0.388626 BFGS: 103 11:04:34 -53.909479 0.365570 BFGS: 104 11:04:34 -53.914183 0.396349 BFGS: 105 11:04:34 -53.918808 0.369153 BFGS: 106 11:04:34 -53.923461 0.384560 BFGS: 107 11:04:34 -53.928066 0.372605 BFGS: 108 11:04:34 -53.932658 0.376589 BFGS: 109 11:04:34 -53.937208 0.369509 BFGS: 110 11:04:34 -53.941723 0.369594 BFGS: 111 11:04:34 -53.946190 0.363409 BFGS: 112 11:04:34 -53.950607 0.361925 BFGS: 113 11:04:35 -53.954965 0.355369 BFGS: 114 11:04:35 -53.959262 0.353341 BFGS: 115 11:04:35 -53.963489 0.345639 BFGS: 116 11:04:35 -53.967644 0.344100 BFGS: 117 11:04:35 -53.971720 0.333972 BFGS: 118 11:04:35 -53.975716 0.335071 BFGS: 119 11:04:35 -53.979623 0.319158 BFGS: 120 11:04:35 -53.983441 0.328429 BFGS: 121 11:04:35 -53.984089 0.305030 BFGS: 122 11:04:35 -53.987498 0.323077 BFGS: 123 11:04:35 -53.990843 0.290105 BFGS: 124 11:04:35 -53.994153 0.307612 BFGS: 125 11:04:35 -53.997376 0.279306 BFGS: 126 11:04:35 -54.000523 0.288498 BFGS: 127 11:04:35 -54.003568 0.268119 BFGS: 128 11:04:35 -54.006517 0.270631 BFGS: 129 11:04:35 -54.009359 0.254609 BFGS: 130 11:04:35 -54.012095 0.254042 BFGS: 131 11:04:35 -54.014720 0.239562 BFGS: 132 11:04:35 -54.017236 0.238096 BFGS: 133 11:04:35 -54.019640 0.223423 BFGS: 134 11:04:35 -54.021933 0.222664 BFGS: 135 11:04:35 -54.024115 0.206165 BFGS: 136 11:04:35 -54.026185 0.208055 BFGS: 137 11:04:35 -54.028146 0.187429 BFGS: 138 11:04:35 -54.029997 0.194711 BFGS: 139 11:04:35 -54.031741 0.167465 BFGS: 140 11:04:35 -54.025372 0.187765 BFGS: 141 11:04:35 -54.026804 0.224679 BFGS: 142 11:04:35 -54.028115 0.191961 BFGS: 143 11:04:35 -54.029335 0.201792 BFGS: 144 11:04:35 -54.030470 0.182206 BFGS: 145 11:04:35 -54.031525 0.181115 BFGS: 146 11:04:35 -54.032500 0.166384 BFGS: 147 11:04:35 -54.033398 0.161001 BFGS: 148 11:04:35 -54.034220 0.147822 BFGS: 149 11:04:35 -54.034968 0.140715 BFGS: 150 11:04:36 -54.035643 0.127882 BFGS: 151 11:04:36 -54.036246 0.120233 BFGS: 152 11:04:36 -54.036779 0.107109 BFGS: 153 11:04:36 -54.037244 0.099785 BFGS: 154 11:04:36 -54.037644 0.085590 BFGS: 155 11:04:36 -54.037980 0.079865 BFGS: 156 11:04:36 -54.038256 0.062795 BFGS: 157 11:04:36 -54.038475 0.061834 BFGS: 158 11:04:36 -54.038639 0.036758 BFGS: 159 11:04:36 -54.038754 0.048975 BFGS: 160 11:04:36 -54.038824 0.012079 BFGS: 161 11:04:36 -54.038857 0.035065 BFGS: 162 11:04:36 -54.038874 0.010207 BFGS: 163 11:04:36 -54.038906 0.026467 BFGS: 164 11:04:36 -54.038934 0.029739 BFGS: 165 11:04:36 -54.038941 0.013907 BFGS: 166 11:04:36 -54.038945 0.005128 BFGS: 167 11:04:36 -54.038952 0.015019 BFGS: 168 11:04:36 -54.038972 0.040762 BFGS: 169 11:04:36 -54.039021 0.080091 BFGS: 170 11:04:36 -54.039147 0.139627 BFGS: 171 11:04:36 -54.039436 0.215913 BFGS: 172 11:04:36 -54.040029 0.290808 BFGS: 173 11:04:36 -54.041063 0.318985 BFGS: 174 11:04:36 -54.042195 0.235881 BFGS: 175 11:04:36 -54.042864 0.137518 BFGS: 176 11:04:36 -54.043391 0.036944 BFGS: 177 11:04:36 -54.043743 0.060892 BFGS: 178 11:04:36 -54.043845 0.089599 BFGS: 179 11:04:36 -54.043878 0.079277 BFGS: 180 11:04:36 -54.043915 0.048004 BFGS: 181 11:04:36 -54.043939 0.024743 BFGS: 182 11:04:36 -54.043990 0.018883 BFGS: 183 11:04:36 -54.044060 0.050185 BFGS: 184 11:04:36 -54.044132 0.049909 BFGS: 185 11:04:36 -54.044158 0.017252 BFGS: 186 11:04:36 -54.044159 0.002707 BFGS: 187 11:04:36 -54.044159 0.000081 BFGS: 188 11:04:36 -54.044159 0.000006 BFGS: 189 11:04:36 -54.044159 0.000001 BFGS: 190 11:04:37 -54.044159 0.000000 BFGS: 191 11:04:37 -54.044159 0.000000 BFGS: 192 11:04:37 -54.044159 0.000000 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 11:04:38 -50.815238 3.998313 BFGS: 1 11:04:38 -52.361114 1.758859 BFGS: 2 11:04:38 -52.236253 4.011435 BFGS: 3 11:04:38 -52.739554 1.480272 BFGS: 4 11:04:38 -52.767747 1.311001 BFGS: 5 11:04:38 -52.794111 0.497043 BFGS: 6 11:04:38 -52.832888 0.603847 BFGS: 7 11:04:38 -52.895639 1.013518 BFGS: 8 11:04:38 -52.942456 1.011955 BFGS: 9 11:04:38 -52.979779 0.753549 BFGS: 10 11:04:38 -53.010620 0.500528 BFGS: 11 11:04:38 -53.038293 0.437421 BFGS: 12 11:04:38 -53.065813 0.392162 BFGS: 13 11:04:38 -53.093472 0.429673 BFGS: 14 11:04:38 -53.123777 0.519944 BFGS: 15 11:04:38 -53.155507 0.579938 BFGS: 16 11:04:38 -53.188470 0.621240 BFGS: 17 11:04:38 -53.222448 0.648309 BFGS: 18 11:04:38 -53.257230 0.665081 BFGS: 19 11:04:38 -53.292624 0.674015 BFGS: 20 11:04:38 -53.328452 0.676943 BFGS: 21 11:04:38 -53.364556 0.675165 BFGS: 22 11:04:38 -53.400789 0.669649 BFGS: 23 11:04:38 -53.437016 0.661115 BFGS: 24 11:04:39 -53.473113 0.650108 BFGS: 25 11:04:39 -53.508961 0.637044 BFGS: 26 11:04:39 -53.544453 0.622243 BFGS: 27 11:04:39 -53.579486 0.605959 BFGS: 28 11:04:39 -53.613960 0.588387 BFGS: 29 11:04:39 -53.647786 0.569684 BFGS: 30 11:04:39 -53.680876 0.549975 BFGS: 31 11:04:39 -53.713148 0.529363 BFGS: 32 11:04:39 -53.744524 0.507932 BFGS: 33 11:04:39 -53.774933 0.485755 BFGS: 34 11:04:39 -53.804305 0.462895 BFGS: 35 11:04:39 -53.832615 0.439312 BFGS: 36 11:04:39 -53.859742 0.415589 BFGS: 37 11:04:39 -53.885646 0.390402 BFGS: 38 11:04:39 -53.910282 0.365689 BFGS: 39 11:04:39 -53.933604 0.340077 BFGS: 40 11:04:39 -53.955570 0.314558 BFGS: 41 11:04:39 -53.976146 0.288553 BFGS: 42 11:04:39 -53.995300 0.262629 BFGS: 43 11:04:39 -54.013006 0.236560 BFGS: 44 11:04:39 -54.029245 0.210753 BFGS: 45 11:04:39 -54.046865 0.183260 BFGS: 46 11:04:39 -54.060260 0.164122 BFGS: 47 11:04:39 -54.072143 0.137792 BFGS: 48 11:04:39 -54.082567 0.115804 BFGS: 49 11:04:39 -54.091595 0.093366 BFGS: 50 11:04:39 -54.099358 0.104768 BFGS: 51 11:04:39 -54.106065 0.118891 BFGS: 52 11:04:39 -54.112109 0.133759 BFGS: 53 11:04:39 -54.118168 0.148513 BFGS: 54 11:04:39 -54.125433 0.163241 BFGS: 55 11:04:39 -54.135193 0.175752 BFGS: 56 11:04:39 -54.146691 0.186045 BFGS: 57 11:04:39 -54.164008 0.193372 BFGS: 58 11:04:39 -54.185256 0.202344 BFGS: 59 11:04:39 -54.210621 0.239024 BFGS: 60 11:04:39 -54.236506 0.210390 BFGS: 61 11:04:40 -54.264968 0.497324 BFGS: 62 11:04:40 -54.286278 0.198246 BFGS: 63 11:04:40 -54.309576 0.279560 BFGS: 64 11:04:40 -54.326578 0.188280 BFGS: 65 11:04:40 -54.340966 0.248096 BFGS: 66 11:04:40 -54.351030 0.177818 BFGS: 67 11:04:40 -54.359324 0.238540 BFGS: 68 11:04:40 -54.365163 0.138794 BFGS: 69 11:04:40 -54.370302 0.232196 BFGS: 70 11:04:40 -54.374017 0.124449 BFGS: 71 11:04:40 -54.377188 0.177697 BFGS: 72 11:04:40 -54.379625 0.124935 BFGS: 73 11:04:40 -54.381622 0.145790 BFGS: 74 11:04:40 -54.383160 0.113563 BFGS: 75 11:04:40 -54.384339 0.127426 BFGS: 76 11:04:40 -54.385154 0.092110 BFGS: 77 11:04:40 -54.385640 0.116868 BFGS: 78 11:04:40 -54.385808 0.041978 BFGS: 79 11:04:40 -54.385925 0.082741 BFGS: 80 11:04:40 -54.386061 0.035727 BFGS: 81 11:04:40 -54.386155 0.037213 BFGS: 82 11:04:40 -54.386251 0.026002 BFGS: 83 11:04:40 -54.386337 0.010655 BFGS: 84 11:04:40 -54.386379 0.010776 BFGS: 85 11:04:40 -54.386389 0.011983 BFGS: 86 11:04:40 -54.386396 0.012836 BFGS: 87 11:04:40 -54.386412 0.017390 BFGS: 88 11:04:40 -54.386455 0.032646 BFGS: 89 11:04:40 -54.386568 0.055863 BFGS: 90 11:04:40 -54.386848 0.087994 BFGS: 91 11:04:40 -54.387405 0.116394 BFGS: 92 11:04:40 -54.388010 0.130183 BFGS: 93 11:04:40 -54.388506 0.131827 BFGS: 94 11:04:40 -54.388930 0.123417 BFGS: 95 11:04:40 -54.389279 0.105941 BFGS: 96 11:04:40 -54.389546 0.080546 BFGS: 97 11:04:40 -54.389738 0.046666 BFGS: 98 11:04:40 -54.389881 0.020482 BFGS: 99 11:04:40 -54.390122 0.031355 BFGS: 100 11:04:40 -54.390536 0.072041 BFGS: 101 11:04:40 -54.391067 0.103845 BFGS: 102 11:04:40 -54.391692 0.128779 BFGS: 103 11:04:40 -54.392385 0.146970 BFGS: 104 11:04:40 -54.393129 0.161560 BFGS: 105 11:04:40 -54.393902 0.170143 BFGS: 106 11:04:41 -54.394692 0.178692 BFGS: 107 11:04:41 -54.395469 0.176641 BFGS: 108 11:04:41 -54.396246 0.187193 BFGS: 109 11:04:41 -54.396945 0.159302 BFGS: 110 11:04:41 -54.397652 0.206093 BFGS: 111 11:04:41 -54.398204 0.140771 BFGS: 112 11:04:41 -54.398686 0.160328 BFGS: 113 11:04:41 -54.399070 0.119567 BFGS: 114 11:04:41 -54.399327 0.095292 BFGS: 115 11:04:41 -54.399476 0.042696 BFGS: 116 11:04:41 -54.399511 0.013387 BFGS: 117 11:04:41 -54.399518 0.001467 BFGS: 118 11:04:41 -54.399519 0.003673 BFGS: 119 11:04:41 -54.399519 0.000588 BFGS: 120 11:04:41 -54.399519 0.000484 BFGS: 121 11:04:41 -54.399519 0.000066 BFGS: 122 11:04:41 -54.399519 0.000012 BFGS: 123 11:04:41 -54.399519 0.000007 BFGS: 124 11:04:41 -54.399519 0.000001 BFGS: 125 11:04:41 -54.399519 0.000001 BFGS: 126 11:04:41 -54.399519 0.000000 BFGS: 127 11:04:41 -54.399519 0.000000 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 11:04:42 -50.029203 2.955621 BFGS: 1 11:04:42 -51.158387 1.669106 BFGS: 2 11:04:42 -51.621454 1.396828 BFGS: 3 11:04:42 -51.512618 4.222584 BFGS: 4 11:04:42 -51.758444 1.156011 BFGS: 5 11:04:42 -51.840232 1.098559 BFGS: 6 11:04:42 -51.980360 0.991497 BFGS: 7 11:04:42 -52.102411 0.899114 BFGS: 8 11:04:42 -52.209492 0.831279 BFGS: 9 11:04:43 -52.304406 0.771826 BFGS: 10 11:04:43 -52.389150 0.718891 BFGS: 11 11:04:43 -52.465399 0.670515 BFGS: 12 11:04:43 -52.534506 0.626348 BFGS: 13 11:04:43 -52.596824 0.585493 BFGS: 14 11:04:43 -52.654793 0.547649 BFGS: 15 11:04:43 -52.708784 0.516383 BFGS: 16 11:04:43 -52.759348 0.483982 BFGS: 17 11:04:43 -52.806732 0.453519 BFGS: 18 11:04:43 -52.851490 0.423639 BFGS: 19 11:04:43 -52.893959 0.397462 BFGS: 20 11:04:43 -52.934518 0.369068 BFGS: 21 11:04:43 -52.973300 0.348948 BFGS: 22 11:04:43 -53.010746 0.317004 BFGS: 23 11:04:43 -53.046550 0.329095 BFGS: 24 11:04:43 -53.087429 0.282531 BFGS: 25 11:04:43 -53.120596 0.347135 BFGS: 26 11:04:43 -53.153556 0.286812 BFGS: 27 11:04:43 -53.184945 0.315719 BFGS: 28 11:04:43 -53.215832 0.293854 BFGS: 29 11:04:43 -53.248664 0.302904 BFGS: 30 11:04:43 -53.277950 0.290176 BFGS: 31 11:04:43 -53.306250 0.288392 BFGS: 32 11:04:43 -53.333802 0.280607 BFGS: 33 11:04:44 -53.360453 0.275197 BFGS: 34 11:04:44 -53.386246 0.268495 BFGS: 35 11:04:44 -53.411097 0.262448 BFGS: 36 11:04:44 -53.434989 0.256740 BFGS: 37 11:04:44 -53.457857 0.251557 BFGS: 38 11:04:44 -53.479662 0.247427 BFGS: 39 11:04:44 -53.500344 0.243975 BFGS: 40 11:04:44 -53.519860 0.241868 BFGS: 41 11:04:44 -53.538156 0.240439 BFGS: 42 11:04:44 -53.555193 0.240301 BFGS: 43 11:04:44 -53.570928 0.240529 BFGS: 44 11:04:44 -53.585332 0.241691 BFGS: 45 11:04:44 -53.598377 0.242561 BFGS: 46 11:04:44 -53.610050 0.243789 BFGS: 47 11:04:44 -53.620344 0.243658 BFGS: 48 11:04:44 -53.629271 0.243158 BFGS: 49 11:04:44 -53.636853 0.239417 BFGS: 50 11:04:44 -53.643145 0.234419 BFGS: 51 11:04:44 -53.648245 0.221495 BFGS: 52 11:04:44 -53.652355 0.206934 BFGS: 53 11:04:44 -53.655964 0.163011 BFGS: 54 11:04:44 -53.659799 0.138023 BFGS: 55 11:04:44 -53.667196 0.126067 BFGS: 56 11:04:44 -53.679739 0.260000 BFGS: 57 11:04:44 -53.691851 0.279938 BFGS: 58 11:04:44 -53.699991 0.136209 BFGS: 59 11:04:44 -53.706047 0.265865 BFGS: 60 11:04:44 -53.711165 0.297907 BFGS: 61 11:04:44 -53.715542 0.360199 BFGS: 62 11:04:44 -53.719437 0.368643 BFGS: 63 11:04:44 -53.722957 0.359468 BFGS: 64 11:04:44 -53.726204 0.291018 BFGS: 65 11:04:44 -53.729111 0.153771 BFGS: 66 11:04:45 -53.731349 0.138734 BFGS: 67 11:04:45 -53.733271 0.177544 BFGS: 68 11:04:45 -53.739013 0.284354 BFGS: 69 11:04:45 -53.743208 0.280415 BFGS: 70 11:04:45 -53.746656 0.230146 BFGS: 71 11:04:45 -53.749432 0.164245 BFGS: 72 11:04:45 -53.751606 0.108007 BFGS: 73 11:04:45 -53.753314 0.106379 BFGS: 74 11:04:45 -53.754747 0.104611 BFGS: 75 11:04:45 -53.756133 0.102872 BFGS: 76 11:04:45 -53.757686 0.101534 BFGS: 77 11:04:45 -53.759547 0.142430 BFGS: 78 11:04:45 -53.761777 0.182211 BFGS: 79 11:04:45 -53.764383 0.220936 BFGS: 80 11:04:45 -53.767343 0.258613 BFGS: 81 11:04:45 -53.770625 0.295252 BFGS: 82 11:04:45 -53.774193 0.330838 BFGS: 83 11:04:45 -53.778015 0.365367 BFGS: 84 11:04:45 -53.782060 0.398823 BFGS: 85 11:04:45 -53.786305 0.431201 BFGS: 86 11:04:45 -53.790728 0.462493 BFGS: 87 11:04:45 -53.795313 0.492693 BFGS: 88 11:04:45 -53.800048 0.521785 BFGS: 89 11:04:45 -53.804924 0.549751 BFGS: 90 11:04:45 -53.809934 0.576548 BFGS: 91 11:04:45 -53.815074 0.602113 BFGS: 92 11:04:45 -53.820343 0.626341 BFGS: 93 11:04:45 -53.825739 0.649084 BFGS: 94 11:04:45 -53.831264 0.670132 BFGS: 95 11:04:45 -53.836917 0.689201 BFGS: 96 11:04:45 -53.842700 0.705914 BFGS: 97 11:04:45 -53.848613 0.719780 BFGS: 98 11:04:45 -53.854654 0.730159 BFGS: 99 11:04:45 -53.860820 0.736222 BFGS: 100 11:04:45 -53.867100 0.736887 BFGS: 101 11:04:45 -53.873479 0.730771 BFGS: 102 11:04:46 -53.879936 0.716423 BFGS: 103 11:04:46 -53.886452 0.692891 BFGS: 104 11:04:46 -53.893009 0.659800 BFGS: 105 11:04:46 -53.899590 0.617195 BFGS: 106 11:04:46 -53.906174 0.565541 BFGS: 107 11:04:46 -53.912740 0.505787 BFGS: 108 11:04:46 -53.919263 0.439409 BFGS: 109 11:04:46 -53.925718 0.368393 BFGS: 110 11:04:46 -53.932078 0.295153 BFGS: 111 11:04:46 -53.938315 0.222408 BFGS: 112 11:04:46 -53.944405 0.153172 BFGS: 113 11:04:46 -53.950321 0.091591 BFGS: 114 11:04:46 -53.953114 0.059678 BFGS: 115 11:04:46 -53.958384 0.067901 BFGS: 116 11:04:46 -53.963453 0.111220 BFGS: 117 11:04:46 -53.968342 0.146774 BFGS: 118 11:04:46 -53.972982 0.181092 BFGS: 119 11:04:46 -53.977389 0.206910 BFGS: 120 11:04:46 -53.981541 0.231664 BFGS: 121 11:04:46 -53.985462 0.250222 BFGS: 122 11:04:47 -53.989148 0.268366 BFGS: 123 11:04:47 -53.992624 0.281527 BFGS: 124 11:04:47 -53.995892 0.295022 BFGS: 125 11:04:47 -53.998976 0.303870 BFGS: 126 11:04:47 -53.993521 0.323832 BFGS: 127 11:04:47 -53.996069 0.423710 BFGS: 128 11:04:47 -53.998511 0.450402 BFGS: 129 11:04:47 -54.000829 0.475283 BFGS: 130 11:04:47 -54.003074 0.477992 BFGS: 131 11:04:47 -54.005216 0.482634 BFGS: 132 11:04:47 -54.007277 0.477428 BFGS: 133 11:04:47 -54.009246 0.474263 BFGS: 134 11:04:47 -54.011137 0.466376 BFGS: 135 11:04:47 -54.012947 0.460093 BFGS: 136 11:04:47 -54.014685 0.451215 BFGS: 137 11:04:47 -54.016352 0.443493 BFGS: 138 11:04:47 -54.017955 0.434096 BFGS: 139 11:04:47 -54.019493 0.425539 BFGS: 140 11:04:47 -54.020973 0.415736 BFGS: 141 11:04:47 -54.022394 0.406593 BFGS: 142 11:04:48 -54.023762 0.396414 BFGS: 143 11:04:48 -54.025076 0.386819 BFGS: 144 11:04:48 -54.026339 0.376281 BFGS: 145 11:04:48 -54.027552 0.366331 BFGS: 146 11:04:48 -54.028717 0.355443 BFGS: 147 11:04:48 -54.029834 0.345226 BFGS: 148 11:04:48 -54.030906 0.333987 BFGS: 149 11:04:48 -54.031932 0.323598 BFGS: 150 11:04:48 -54.032914 0.311981 BFGS: 151 11:04:48 -54.033851 0.301547 BFGS: 152 11:04:48 -54.034746 0.289475 BFGS: 153 11:04:48 -54.035597 0.279193 BFGS: 154 11:04:48 -54.036406 0.266482 BFGS: 155 11:04:48 -54.037172 0.256710 BFGS: 156 11:04:48 -54.037897 0.242942 BFGS: 157 11:04:48 -54.038579 0.234375 BFGS: 158 11:04:48 -54.039221 0.218638 BFGS: 159 11:04:48 -54.039819 0.212615 BFGS: 160 11:04:48 -54.040380 0.193269 BFGS: 161 11:04:48 -54.040896 0.191456 BFGS: 162 11:04:48 -54.041376 0.167836 BFGS: 163 11:04:48 -54.041811 0.168466 BFGS: 164 11:04:48 -54.042210 0.145362 BFGS: 165 11:04:48 -54.042566 0.142901 BFGS: 166 11:04:48 -54.042884 0.124067 BFGS: 167 11:04:48 -54.043162 0.117890 BFGS: 168 11:04:48 -54.043401 0.102086 BFGS: 169 11:04:48 -54.043601 0.093949 BFGS: 170 11:04:48 -54.043762 0.079567 BFGS: 171 11:04:48 -54.043885 0.070760 BFGS: 172 11:04:48 -54.043969 0.056577 BFGS: 173 11:04:48 -54.044016 0.048512 BFGS: 174 11:04:48 -54.044026 0.033397 BFGS: 175 11:04:48 -54.044027 0.038480 BFGS: 176 11:04:48 -54.044035 0.039200 BFGS: 177 11:04:48 -54.044048 0.036953 BFGS: 178 11:04:48 -54.044059 0.022069 BFGS: 179 11:04:48 -54.044067 0.009700 BFGS: 180 11:04:48 -54.044076 0.003517 BFGS: 181 11:04:48 -54.044088 0.008360 BFGS: 182 11:04:49 -54.044098 0.008900 BFGS: 183 11:04:49 -54.044102 0.003883 BFGS: 184 11:04:49 -54.044102 0.001078 BFGS: 185 11:04:49 -54.044101 0.000519 BFGS: 186 11:04:49 -54.044101 0.000398 BFGS: 187 11:04:49 -54.044101 0.000730 BFGS: 188 11:04:49 -54.044101 0.001563 BFGS: 189 11:04:49 -54.044101 0.002857 BFGS: 190 11:04:49 -54.044102 0.004627 BFGS: 191 11:04:49 -54.044107 0.006792 BFGS: 192 11:04:49 -54.044117 0.008512 BFGS: 193 11:04:49 -54.044135 0.007769 BFGS: 194 11:04:49 -54.044151 0.003736 BFGS: 195 11:04:49 -54.044158 0.000478 BFGS: 196 11:04:49 -54.044159 0.000316 BFGS: 197 11:04:49 -54.044159 0.000171 BFGS: 198 11:04:49 -54.044159 0.000066 BFGS: 199 11:04:49 -54.044159 0.000006 BFGS: 200 11:04:49 -54.044159 0.000000 BFGS: 201 11:04:49 -54.044159 0.000000 BFGS: 202 11:04:49 -54.044159 0.000000 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