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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 14:51:52 -50.870757 1.975885 BFGS: 1 14:51:52 -50.652910 5.853272 BFGS: 2 14:51:52 -51.120545 1.456478 BFGS: 3 14:51:52 -51.222688 0.916545 BFGS: 4 14:51:52 -51.340941 4.660901 BFGS: 5 14:51:52 -51.520717 1.213827 BFGS: 6 14:51:52 -51.622860 0.564141 BFGS: 7 14:51:52 -51.720533 0.541123 BFGS: 8 14:51:52 -51.800025 0.826364 BFGS: 9 14:51:52 -51.861863 0.652708 BFGS: 10 14:51:52 -51.886119 0.411462 BFGS: 11 14:51:53 -51.894148 0.481746 BFGS: 12 14:51:53 -51.906229 0.441160 BFGS: 13 14:51:53 -51.935089 0.682079 BFGS: 14 14:51:53 -51.983505 0.887567 BFGS: 15 14:51:53 -52.036049 1.021347 BFGS: 16 14:51:53 -52.089175 1.083394 BFGS: 17 14:51:53 -52.135548 1.071275 BFGS: 18 14:51:53 -52.168283 0.937286 BFGS: 19 14:51:53 -52.187694 0.578152 BFGS: 20 14:51:53 -52.193860 0.175109 BFGS: 21 14:51:53 -52.195521 0.054695 BFGS: 22 14:51:53 -52.196224 0.055155 BFGS: 23 14:51:53 -52.196367 0.057605 BFGS: 24 14:51:53 -52.196547 0.041014 BFGS: 25 14:51:53 -52.196859 0.037781 BFGS: 26 14:51:53 -52.197599 0.081606 BFGS: 27 14:51:53 -52.199294 0.182955 BFGS: 28 14:51:53 -52.203601 0.378830 BFGS: 29 14:51:53 -52.210335 0.590187 BFGS: 30 14:51:53 -52.218536 0.581422 BFGS: 31 14:51:53 -52.226129 0.424374 BFGS: 32 14:51:53 -52.231984 0.484577 BFGS: 33 14:51:53 -52.236929 0.273211 BFGS: 34 14:51:53 -52.240535 0.622191 BFGS: 35 14:51:53 -52.244642 0.814773 BFGS: 36 14:51:53 -52.249750 0.954954 BFGS: 37 14:51:53 -52.256074 1.065589 BFGS: 38 14:51:54 -52.263759 1.153618 BFGS: 39 14:51:54 -52.272950 1.216504 BFGS: 40 14:51:54 -52.283824 1.249181 BFGS: 41 14:51:54 -52.296584 1.251986 BFGS: 42 14:51:54 -52.311502 1.229533 BFGS: 43 14:51:54 -52.328421 1.179437 BFGS: 44 14:51:54 -52.349286 1.155259 BFGS: 45 14:51:54 -52.375200 0.824107 BFGS: 46 14:51:54 -52.392484 1.729916 BFGS: 47 14:51:54 -52.425619 1.752519 BFGS: 48 14:51:54 -52.474409 1.148662 BFGS: 49 14:51:54 -52.516147 1.377792 BFGS: 50 14:51:54 -52.549072 0.321123 BFGS: 51 14:51:54 -52.558340 1.643339 BFGS: 52 14:51:54 -52.579310 1.153926 BFGS: 53 14:51:54 -52.591604 0.259767 BFGS: 54 14:51:54 -52.600012 0.762243 BFGS: 55 14:51:54 -52.606955 0.394228 BFGS: 56 14:51:54 -52.611021 0.514413 BFGS: 57 14:51:54 -52.615135 0.299863 BFGS: 58 14:51:54 -52.620786 0.166895 BFGS: 59 14:51:54 -52.620409 1.465754 BFGS: 60 14:51:54 -52.627450 0.159596 BFGS: 61 14:51:54 -52.628916 0.036229 BFGS: 62 14:51:54 -52.629931 0.391412 BFGS: 63 14:51:54 -52.630441 0.145152 BFGS: 64 14:51:54 -52.631199 0.032131 BFGS: 65 14:51:54 -52.632977 0.048571 BFGS: 66 14:51:54 -52.635252 0.299173 BFGS: 67 14:51:54 -52.637668 0.639476 BFGS: 68 14:51:54 -52.642942 0.679616 BFGS: 69 14:51:55 -52.650108 0.416061 BFGS: 70 14:51:55 -52.653355 0.734217 BFGS: 71 14:51:55 -52.657863 0.416715 BFGS: 72 14:51:55 -52.661826 0.480583 BFGS: 73 14:51:55 -52.667187 0.177920 BFGS: 74 14:51:55 -52.671124 0.320493 BFGS: 75 14:51:55 -52.676207 0.153297 BFGS: 76 14:51:55 -52.680138 0.179617 BFGS: 77 14:51:55 -52.683199 0.182383 BFGS: 78 14:51:55 -52.685472 0.127532 BFGS: 79 14:51:55 -52.687026 0.095096 BFGS: 80 14:51:55 -52.687909 0.267196 BFGS: 81 14:51:55 -52.688259 0.205116 BFGS: 82 14:51:55 -52.689540 0.086437 BFGS: 83 14:51:55 -52.691039 0.089235 BFGS: 84 14:51:55 -52.695379 0.288467 BFGS: 85 14:51:55 -52.700486 0.371934 BFGS: 86 14:51:55 -52.705324 0.396599 BFGS: 87 14:51:55 -52.709380 0.368047 BFGS: 88 14:51:55 -52.713290 0.323852 BFGS: 89 14:51:55 -52.716980 0.273919 BFGS: 90 14:51:55 -52.720388 0.220723 BFGS: 91 14:51:55 -52.723428 0.168706 BFGS: 92 14:51:55 -52.726068 0.124560 BFGS: 93 14:51:55 -52.728314 0.097611 BFGS: 94 14:51:55 -52.730128 0.105535 BFGS: 95 14:51:55 -52.731587 0.136504 BFGS: 96 14:51:55 -52.732614 0.180843 BFGS: 97 14:51:55 -52.733407 0.222032 BFGS: 98 14:51:55 -52.733909 0.266530 BFGS: 99 14:51:55 -52.734461 0.283201 BFGS: 100 14:51:55 -52.735274 0.302005 BFGS: 101 14:51:56 -52.736431 0.309256 BFGS: 102 14:51:56 -52.737905 0.310618 BFGS: 103 14:51:56 -52.739670 0.304234 BFGS: 104 14:51:56 -52.741615 0.289495 BFGS: 105 14:51:56 -52.743607 0.284800 BFGS: 106 14:51:56 -52.745749 0.270805 BFGS: 107 14:51:56 -52.747961 0.257632 BFGS: 108 14:51:56 -52.750402 0.239389 BFGS: 109 14:51:56 -52.752883 0.229075 BFGS: 110 14:51:56 -52.755409 0.211071 BFGS: 111 14:51:56 -52.757925 0.201248 BFGS: 112 14:51:56 -52.760435 0.182813 BFGS: 113 14:51:56 -52.762890 0.177207 BFGS: 114 14:51:56 -52.765310 0.154100 BFGS: 115 14:51:56 -52.767630 0.161082 BFGS: 116 14:51:56 -52.769904 0.117759 BFGS: 117 14:51:56 -52.772025 0.154364 BFGS: 118 14:51:56 -52.774087 0.089325 BFGS: 119 14:51:56 -52.775996 0.120115 BFGS: 120 14:51:56 -52.777799 0.079023 BFGS: 121 14:51:56 -52.779462 0.092345 BFGS: 122 14:51:56 -52.780960 0.052904 BFGS: 123 14:51:56 -52.782137 0.069162 BFGS: 124 14:51:56 -52.782750 0.058837 BFGS: 125 14:51:56 -52.783207 0.044596 BFGS: 126 14:51:56 -52.783586 0.089807 BFGS: 127 14:51:56 -52.783919 0.015544 BFGS: 128 14:51:56 -52.784166 0.018840 BFGS: 129 14:51:56 -52.784336 0.041301 BFGS: 130 14:51:57 -52.784423 0.052793 BFGS: 131 14:51:57 -52.784442 0.047217 BFGS: 132 14:51:57 -52.784484 0.018941 BFGS: 133 14:51:57 -52.784508 0.004429 BFGS: 134 14:51:57 -52.784524 0.010632 BFGS: 135 14:51:57 -52.784530 0.009820 BFGS: 136 14:51:57 -52.784538 0.006746 BFGS: 137 14:51:57 -52.784554 0.005904 BFGS: 138 14:51:57 -52.784585 0.013469 BFGS: 139 14:51:57 -52.784630 0.019715 BFGS: 140 14:51:57 -52.784661 0.014330 BFGS: 141 14:51:57 -52.784667 0.003669 BFGS: 142 14:51:57 -52.784665 0.000174 BFGS: 143 14:51:57 -52.784665 0.000249 BFGS: 144 14:51:57 -52.784665 0.000173 BFGS: 145 14:51:57 -52.784665 0.000052 BFGS: 146 14:51:57 -52.784665 0.000011 BFGS: 147 14:51:57 -52.784665 0.000001 BFGS: 148 14:51:57 -52.784665 0.000000 BFGS: 149 14:51:57 -52.784665 0.000000 BFGS: 150 14:51:57 -52.784665 0.000000 Minimization converged after 150 steps. Maximum force component: 2.426495179446443e-09 eV/Angstrom Maximum stress component: 3.6611626616826274e-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 = [[0.72311244 0.33372612 0.94262484] [0.27688756 0.66627388 0.44262484] [0.16627388 0.22311244 0.19262484] [0.83372612 0.77688756 0.69262484] [0.77688756 0.83372612 0.30737516] [0.22311244 0.16627388 0.80737516] [0.33372612 0.72311244 0.05737516] [0.66627388 0.27688756 0.55737516] [0.22036117 0.04605248 0.26686156] [0.77963883 0.95394752 0.76686156] [0.45394752 0.72036117 0.51686156] [0.54605248 0.27963883 0.01686156] [0.27963883 0.54605248 0.98313844] [0.72036117 0.45394752 0.48313844] [0.04605248 0.22036117 0.73313844] [0.95394752 0.77963883 0.23313844]] cellpar = Cell([[3.760077239210574, 7.496606828169992e-36, 7.026876630185982e-36], [3.886063492476058e-36, 3.760077239210576, -4.099115929740592e-17], [-5.0768512321154624e-36, -1.6072130960406256e-16, 9.399008416165577]]) forces = [[ 1.51429515e-10 -5.52947712e-11 -2.38846063e-11] [-1.51429515e-10 5.52947712e-11 -2.38846063e-11] [ 5.52947712e-11 1.51429515e-10 -2.38846063e-11] [-5.52947712e-11 -1.51429515e-10 -2.38846063e-11] [-1.51429515e-10 -5.52947712e-11 2.38846063e-11] [ 1.51429515e-10 5.52947712e-11 2.38846063e-11] [-5.52947712e-11 1.51429515e-10 2.38846063e-11] [ 5.52947712e-11 -1.51429515e-10 2.38846063e-11] [ 2.42649518e-09 2.08187055e-09 8.96774018e-10] [-2.42649518e-09 -2.08187055e-09 8.96774018e-10] [-2.08187055e-09 2.42649518e-09 8.96774018e-10] [ 2.08187055e-09 -2.42649518e-09 8.96774018e-10] [-2.42649518e-09 2.08187055e-09 -8.96774018e-10] [ 2.42649518e-09 -2.08187055e-09 -8.96774018e-10] [ 2.08187055e-09 2.42649518e-09 -8.96774018e-10] [-2.08187055e-09 -2.42649518e-09 -8.96774018e-10]] stress = [-3.60764231e-11 -3.60764231e-11 3.66116266e-11 -3.63467050e-27 -1.43053439e-46 2.13266549e-62] energy per atom = -3.245500800108941 =============================================== ==== 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 14:51:58 -50.539340 1.957831 BFGS: 1 14:51:58 -50.666795 4.995988 BFGS: 2 14:51:58 -50.885653 1.672470 BFGS: 3 14:51:58 -51.021660 1.518381 BFGS: 4 14:51:58 -51.200403 4.348740 BFGS: 5 14:51:58 -51.407656 0.778185 BFGS: 6 14:51:58 -51.536572 1.166899 BFGS: 7 14:51:59 -51.572885 0.672570 BFGS: 8 14:51:59 -51.587847 0.288646 BFGS: 9 14:51:59 -51.601896 0.336335 BFGS: 10 14:51:59 -51.637000 0.741212 BFGS: 11 14:51:59 -51.675421 0.985757 BFGS: 12 14:51:59 -51.717004 1.161152 BFGS: 13 14:51:59 -51.745440 1.285591 BFGS: 14 14:51:59 -51.786876 1.274000 BFGS: 15 14:51:59 -51.830891 1.415309 BFGS: 16 14:51:59 -51.874379 1.425342 BFGS: 17 14:51:59 -51.917157 1.435883 BFGS: 18 14:51:59 -51.958431 1.400140 BFGS: 19 14:51:59 -51.997760 1.338971 BFGS: 20 14:51:59 -52.034565 1.235909 BFGS: 21 14:51:59 -52.068279 1.094454 BFGS: 22 14:51:59 -52.098091 0.895597 BFGS: 23 14:51:59 -52.122774 0.626010 BFGS: 24 14:51:59 -52.139440 0.202978 BFGS: 25 14:51:59 -52.143088 0.065898 BFGS: 26 14:51:59 -52.145602 0.096593 BFGS: 27 14:51:59 -52.147179 0.203476 BFGS: 28 14:51:59 -52.149271 0.127585 BFGS: 29 14:51:59 -52.152639 0.241668 BFGS: 30 14:51:59 -52.162962 0.231308 BFGS: 31 14:51:59 -52.178348 0.860751 BFGS: 32 14:51:59 -52.203230 1.121395 BFGS: 33 14:51:59 -52.228400 0.436173 BFGS: 34 14:51:59 -52.248984 0.955254 BFGS: 35 14:51:59 -52.268277 0.861002 BFGS: 36 14:51:59 -52.280278 0.324315 BFGS: 37 14:51:59 -52.282107 0.685436 BFGS: 38 14:51:59 -52.283984 0.233151 BFGS: 39 14:52:00 -52.286254 0.187490 BFGS: 40 14:52:00 -52.297334 0.848974 BFGS: 41 14:52:00 -52.301629 0.313861 BFGS: 42 14:52:00 -52.304957 0.093146 BFGS: 43 14:52:00 -52.306618 0.496569 BFGS: 44 14:52:00 -52.308451 0.099332 BFGS: 45 14:52:00 -52.309872 0.074362 BFGS: 46 14:52:00 -52.312118 0.090996 BFGS: 47 14:52:00 -52.314803 0.096403 BFGS: 48 14:52:00 -52.319674 0.322175 BFGS: 49 14:52:00 -52.321281 0.442179 BFGS: 50 14:52:00 -52.328972 0.196104 BFGS: 51 14:52:00 -52.336057 0.186376 BFGS: 52 14:52:00 -52.344242 0.200472 BFGS: 53 14:52:00 -52.351518 0.244034 BFGS: 54 14:52:00 -52.359970 0.335232 BFGS: 55 14:52:00 -52.367365 0.583121 BFGS: 56 14:52:00 -52.378157 0.459667 BFGS: 57 14:52:00 -52.388174 0.471317 BFGS: 58 14:52:00 -52.398862 0.442116 BFGS: 59 14:52:00 -52.409526 0.446987 BFGS: 60 14:52:00 -52.420696 0.411660 BFGS: 61 14:52:00 -52.431616 0.428583 BFGS: 62 14:52:00 -52.443236 0.362623 BFGS: 63 14:52:00 -52.454122 0.404163 BFGS: 64 14:52:00 -52.465828 0.328830 BFGS: 65 14:52:00 -52.476852 0.343256 BFGS: 66 14:52:00 -52.488299 0.281544 BFGS: 67 14:52:00 -52.499181 0.279151 BFGS: 68 14:52:00 -52.510245 0.222012 BFGS: 69 14:52:00 -52.520633 0.220705 BFGS: 70 14:52:00 -52.531118 0.178109 BFGS: 71 14:52:01 -52.540686 0.183341 BFGS: 72 14:52:01 -52.550333 0.194208 BFGS: 73 14:52:01 -52.558852 0.189178 BFGS: 74 14:52:01 -52.567299 0.259509 BFGS: 75 14:52:01 -52.574646 0.254377 BFGS: 76 14:52:01 -52.581653 0.343639 BFGS: 77 14:52:01 -52.587682 0.349145 BFGS: 78 14:52:01 -52.593213 0.443130 BFGS: 79 14:52:01 -52.597875 0.450146 BFGS: 80 14:52:01 -52.602060 0.555938 BFGS: 81 14:52:01 -52.605660 0.552794 BFGS: 82 14:52:01 -52.608552 0.613545 BFGS: 83 14:52:01 -52.611600 0.656779 BFGS: 84 14:52:01 -52.615445 0.695935 BFGS: 85 14:52:01 -52.621620 0.709220 BFGS: 86 14:52:01 -52.633610 0.710151 BFGS: 87 14:52:01 -52.653423 0.516676 BFGS: 88 14:52:01 -52.667213 0.392809 BFGS: 89 14:52:01 -52.679564 0.264404 BFGS: 90 14:52:01 -52.693232 0.210272 BFGS: 91 14:52:01 -52.708969 0.219091 BFGS: 92 14:52:01 -52.723914 0.221909 BFGS: 93 14:52:01 -52.734773 0.157962 BFGS: 94 14:52:01 -52.739733 0.180364 BFGS: 95 14:52:01 -52.740864 0.089787 BFGS: 96 14:52:01 -52.741408 0.142313 BFGS: 97 14:52:01 -52.741608 0.091815 BFGS: 98 14:52:02 -52.741782 0.082544 BFGS: 99 14:52:02 -52.741907 0.085024 BFGS: 100 14:52:02 -52.742417 0.174141 BFGS: 101 14:52:02 -52.744306 0.398394 BFGS: 102 14:52:02 -52.747176 0.581961 BFGS: 103 14:52:02 -52.750297 0.685942 BFGS: 104 14:52:02 -52.753666 0.745834 BFGS: 105 14:52:02 -52.757209 0.776800 BFGS: 106 14:52:02 -52.760854 0.786733 BFGS: 107 14:52:02 -52.764527 0.780687 BFGS: 108 14:52:02 -52.768161 0.762522 BFGS: 109 14:52:02 -52.771698 0.735454 BFGS: 110 14:52:02 -52.775091 0.702158 BFGS: 111 14:52:02 -52.778309 0.664742 BFGS: 112 14:52:02 -52.781333 0.624745 BFGS: 113 14:52:02 -52.784152 0.583229 BFGS: 114 14:52:02 -52.786762 0.540899 BFGS: 115 14:52:02 -52.789163 0.498211 BFGS: 116 14:52:02 -52.791356 0.455457 BFGS: 117 14:52:02 -52.793344 0.412828 BFGS: 118 14:52:02 -52.795129 0.370448 BFGS: 119 14:52:02 -52.796716 0.328394 BFGS: 120 14:52:02 -52.798106 0.286714 BFGS: 121 14:52:02 -52.799304 0.245434 BFGS: 122 14:52:02 -52.800311 0.204567 BFGS: 123 14:52:03 -52.801130 0.164107 BFGS: 124 14:52:03 -52.801765 0.124038 BFGS: 125 14:52:03 -52.802217 0.084332 BFGS: 126 14:52:03 -52.802488 0.045039 BFGS: 127 14:52:03 -52.802579 0.010100 BFGS: 128 14:52:03 -52.802580 0.009699 BFGS: 129 14:52:03 -52.802583 0.012924 BFGS: 130 14:52:03 -52.802586 0.015095 BFGS: 131 14:52:03 -52.802590 0.022948 BFGS: 132 14:52:03 -52.802598 0.023768 BFGS: 133 14:52:03 -52.802613 0.030275 BFGS: 134 14:52:03 -52.802651 0.034539 BFGS: 135 14:52:03 -52.802733 0.043352 BFGS: 136 14:52:03 -52.802920 0.054820 BFGS: 137 14:52:03 -52.803343 0.075260 BFGS: 138 14:52:03 -52.804208 0.115229 BFGS: 139 14:52:03 -52.805520 0.188031 BFGS: 140 14:52:03 -52.806373 0.167279 BFGS: 141 14:52:03 -52.807043 0.138068 BFGS: 142 14:52:03 -52.807558 0.099325 BFGS: 143 14:52:03 -52.807869 0.067966 BFGS: 144 14:52:03 -52.807957 0.005767 BFGS: 145 14:52:03 -52.807944 0.057782 BFGS: 146 14:52:03 -52.807971 0.011925 BFGS: 147 14:52:03 -52.807979 0.002675 BFGS: 148 14:52:03 -52.807985 0.001321 BFGS: 149 14:52:04 -52.807985 0.000243 BFGS: 150 14:52:04 -52.807985 0.000006 BFGS: 151 14:52:04 -52.807985 0.000006 BFGS: 152 14:52:04 -52.807985 0.000002 BFGS: 153 14:52:04 -52.807985 0.000001 BFGS: 154 14:52:04 -52.807985 0.000000 BFGS: 155 14:52:04 -52.807985 0.000000 BFGS: 156 14:52:04 -52.807985 0.000000 Minimization converged after 156 steps. Maximum force component: 4.092487815142997e-09 eV/Angstrom Maximum stress component: 1.633643775610072e-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 = [[0.08487173 0.2733319 0.17534297] [0.91512827 0.7266681 0.67534297] [0.2266681 0.58487173 0.42534297] [0.7733319 0.41512827 0.92534297] [0.41512827 0.7733319 0.07465703] [0.58487173 0.2266681 0.57465703] [0.2733319 0.08487173 0.82465703] [0.7266681 0.91512827 0.32465703] [0.16518494 0.11238788 0.25551489] [0.83481506 0.88761212 0.75551489] [0.38761212 0.66518494 0.50551489] [0.61238788 0.33481506 0.00551489] [0.33481506 0.61238788 0.99448511] [0.66518494 0.38761212 0.49448511] [0.11238788 0.16518494 0.74448511] [0.88761212 0.83481506 0.24448511]] cellpar = Cell([[3.689569394246518, -1.653813988519139e-35, -1.725461109993398e-36], [-2.3136485740636056e-35, 3.689569394246501, 1.0459482954570687e-19], [-6.036243002481825e-36, -7.867124981782956e-18, 9.101839714868715]]) forces = [[-6.38549600e-10 2.68213140e-09 -2.88394859e-09] [ 6.38549600e-10 -2.68213140e-09 -2.88394859e-09] [-2.68213140e-09 -6.38549600e-10 -2.88394859e-09] [ 2.68213140e-09 6.38549600e-10 -2.88394859e-09] [ 6.38549600e-10 2.68213140e-09 2.88394859e-09] [-6.38549600e-10 -2.68213140e-09 2.88394859e-09] [ 2.68213140e-09 -6.38549600e-10 2.88394859e-09] [-2.68213140e-09 6.38549600e-10 2.88394859e-09] [ 4.09248782e-09 2.20522507e-10 2.12511543e-09] [-4.09248782e-09 -2.20522507e-10 2.12511543e-09] [-2.20522507e-10 4.09248782e-09 2.12511543e-09] [ 2.20522507e-10 -4.09248782e-09 2.12511543e-09] [-4.09248782e-09 2.20522507e-10 -2.12511543e-09] [ 4.09248782e-09 -2.20522507e-10 -2.12511543e-09] [ 2.20522507e-10 4.09248782e-09 -2.12511543e-09] [-2.20522507e-10 -4.09248782e-09 -2.12511543e-09]] stress = [-1.63364378e-10 -1.63364378e-10 -7.77962627e-11 4.47618040e-26 2.34906788e-32 -1.02593660e-47] energy per atom = -3.246958276283896 =============================================== ==== 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 14:52:05 -51.131671 1.899130 BFGS: 1 14:52:05 -50.751550 5.967895 BFGS: 2 14:52:05 -51.337292 1.106706 BFGS: 3 14:52:05 -51.414479 0.568375 BFGS: 4 14:52:05 -51.629345 2.301594 BFGS: 5 14:52:05 -51.765013 0.928121 BFGS: 6 14:52:05 -51.841451 0.796667 BFGS: 7 14:52:05 -51.946317 0.796653 BFGS: 8 14:52:05 -52.001959 0.448433 BFGS: 9 14:52:05 -52.025441 1.194399 BFGS: 10 14:52:05 -52.037237 0.165598 BFGS: 11 14:52:05 -52.041681 0.239337 BFGS: 12 14:52:05 -52.048682 0.497438 BFGS: 13 14:52:05 -52.066130 0.831540 BFGS: 14 14:52:05 -52.086294 0.972847 BFGS: 15 14:52:05 -52.109636 1.010149 BFGS: 16 14:52:06 -52.135599 0.984230 BFGS: 17 14:52:06 -52.162512 0.906876 BFGS: 18 14:52:06 -52.187017 0.772167 BFGS: 19 14:52:06 -52.204036 0.540595 BFGS: 20 14:52:06 -52.208997 0.076083 BFGS: 21 14:52:06 -52.209584 0.062549 BFGS: 22 14:52:06 -52.209984 0.078167 BFGS: 23 14:52:06 -52.211690 0.187566 BFGS: 24 14:52:06 -52.213448 0.267500 BFGS: 25 14:52:06 -52.218871 0.411860 BFGS: 26 14:52:06 -52.224892 0.466325 BFGS: 27 14:52:06 -52.231621 0.457149 BFGS: 28 14:52:06 -52.238673 0.407180 BFGS: 29 14:52:06 -52.245642 0.338545 BFGS: 30 14:52:06 -52.252241 0.272516 BFGS: 31 14:52:06 -52.258321 0.231008 BFGS: 32 14:52:06 -52.263831 0.226483 BFGS: 33 14:52:06 -52.268067 0.248187 BFGS: 34 14:52:06 -52.272473 0.283898 BFGS: 35 14:52:06 -52.276297 0.308838 BFGS: 36 14:52:06 -52.279573 0.336511 BFGS: 37 14:52:06 -52.282271 0.338599 BFGS: 38 14:52:06 -52.284459 0.361302 BFGS: 39 14:52:06 -52.286358 0.263894 BFGS: 40 14:52:06 -52.287755 0.505959 BFGS: 41 14:52:06 -52.291560 0.153318 BFGS: 42 14:52:06 -52.294209 0.265974 BFGS: 43 14:52:07 -52.298037 0.062004 BFGS: 44 14:52:07 -52.299159 0.444853 BFGS: 45 14:52:07 -52.302307 0.115290 BFGS: 46 14:52:07 -52.304374 0.114570 BFGS: 47 14:52:07 -52.306588 0.094432 BFGS: 48 14:52:07 -52.308989 0.168742 BFGS: 49 14:52:07 -52.312044 0.111238 BFGS: 50 14:52:07 -52.315301 0.325131 BFGS: 51 14:52:07 -52.319568 0.379220 BFGS: 52 14:52:07 -52.325447 0.418480 BFGS: 53 14:52:07 -52.332530 0.458483 BFGS: 54 14:52:07 -52.341762 0.494139 BFGS: 55 14:52:07 -52.352628 0.509055 BFGS: 56 14:52:07 -52.364846 0.556692 BFGS: 57 14:52:07 -52.378652 0.542741 BFGS: 58 14:52:07 -52.392959 0.733299 BFGS: 59 14:52:07 -52.408661 0.807290 BFGS: 60 14:52:07 -52.425306 0.940555 BFGS: 61 14:52:07 -52.442944 1.070009 BFGS: 62 14:52:07 -52.461481 1.209679 BFGS: 63 14:52:07 -52.480904 1.348770 BFGS: 64 14:52:07 -52.501204 1.481305 BFGS: 65 14:52:07 -52.522397 1.599743 BFGS: 66 14:52:07 -52.544489 1.696058 BFGS: 67 14:52:07 -52.567479 1.761560 BFGS: 68 14:52:07 -52.591452 1.787166 BFGS: 69 14:52:07 -52.613302 1.759304 BFGS: 70 14:52:07 -52.636064 1.682662 BFGS: 71 14:52:07 -52.659995 1.509695 BFGS: 72 14:52:07 -52.681506 1.457984 BFGS: 73 14:52:07 -52.703264 1.002944 BFGS: 74 14:52:07 -52.713992 0.840338 BFGS: 75 14:52:07 -52.717892 0.350502 BFGS: 76 14:52:08 -52.721047 0.137442 BFGS: 77 14:52:08 -52.723085 0.101854 BFGS: 78 14:52:08 -52.724536 0.104875 BFGS: 79 14:52:08 -52.725817 0.102191 BFGS: 80 14:52:08 -52.726649 0.119199 BFGS: 81 14:52:08 -52.726915 0.167846 BFGS: 82 14:52:08 -52.727291 0.219609 BFGS: 83 14:52:08 -52.727979 0.288370 BFGS: 84 14:52:08 -52.729332 0.358978 BFGS: 85 14:52:08 -52.731823 0.435643 BFGS: 86 14:52:08 -52.735663 0.482871 BFGS: 87 14:52:08 -52.739941 0.436520 BFGS: 88 14:52:08 -52.744236 0.270493 BFGS: 89 14:52:08 -52.749634 0.219942 BFGS: 90 14:52:08 -52.754369 0.235546 BFGS: 91 14:52:08 -52.760415 0.123193 BFGS: 92 14:52:08 -52.765246 0.235467 BFGS: 93 14:52:08 -52.771090 0.129435 BFGS: 94 14:52:08 -52.773897 0.380523 BFGS: 95 14:52:08 -52.776177 0.421036 BFGS: 96 14:52:08 -52.777691 0.040354 BFGS: 97 14:52:08 -52.778007 0.042907 BFGS: 98 14:52:08 -52.778076 0.028528 BFGS: 99 14:52:08 -52.778150 0.025492 BFGS: 100 14:52:08 -52.778129 0.017876 BFGS: 101 14:52:08 -52.778183 0.014970 BFGS: 102 14:52:08 -52.778104 0.027381 BFGS: 103 14:52:08 -52.778185 0.024702 BFGS: 104 14:52:08 -52.777961 0.055343 BFGS: 105 14:52:08 -52.778239 0.034849 BFGS: 106 14:52:08 -52.778061 0.028166 BFGS: 107 14:52:08 -52.778217 0.027935 BFGS: 108 14:52:09 -52.777895 0.076012 BFGS: 109 14:52:09 -52.778322 0.043892 BFGS: 110 14:52:09 -52.778064 0.027826 BFGS: 111 14:52:09 -52.778278 0.032732 BFGS: 112 14:52:09 -52.777701 0.089446 BFGS: 113 14:52:09 -52.778425 0.049102 BFGS: 114 14:52:09 -52.778103 0.027150 BFGS: 115 14:52:09 -52.778380 0.036704 BFGS: 116 14:52:09 -52.777530 0.097546 BFGS: 117 14:52:09 -52.778561 0.052494 BFGS: 118 14:52:09 -52.778188 0.029098 BFGS: 119 14:52:09 -52.778536 0.039975 BFGS: 120 14:52:09 -52.777414 0.100779 BFGS: 121 14:52:09 -52.778746 0.054712 BFGS: 122 14:52:09 -52.778350 0.034542 BFGS: 123 14:52:09 -52.778771 0.042523 BFGS: 124 14:52:09 -52.777393 0.098529 BFGS: 125 14:52:09 -52.779012 0.056256 BFGS: 126 14:52:09 -52.778631 0.037948 BFGS: 127 14:52:09 -52.779131 0.044186 BFGS: 128 14:52:09 -52.777548 0.088754 BFGS: 129 14:52:09 -52.779429 0.057350 BFGS: 130 14:52:09 -52.779128 0.038476 BFGS: 131 14:52:09 -52.779719 0.044656 BFGS: 132 14:52:09 -52.778737 0.065275 BFGS: 133 14:52:09 -52.780343 0.055604 BFGS: 134 14:52:09 -52.780152 0.038259 BFGS: 135 14:52:09 -52.780835 0.041829 BFGS: 136 14:52:09 -52.781673 0.040820 BFGS: 137 14:52:09 -52.782533 0.032796 BFGS: 138 14:52:09 -52.783362 0.018801 BFGS: 139 14:52:09 -52.783914 0.005780 BFGS: 140 14:52:10 -52.784305 0.010898 BFGS: 141 14:52:10 -52.784543 0.016670 BFGS: 142 14:52:10 -52.784640 0.015258 BFGS: 143 14:52:10 -52.784650 0.007487 BFGS: 144 14:52:10 -52.784660 0.005124 BFGS: 145 14:52:10 -52.784669 0.015465 BFGS: 146 14:52:10 -52.784672 0.015920 BFGS: 147 14:52:10 -52.784671 0.009733 BFGS: 148 14:52:10 -52.784669 0.003483 BFGS: 149 14:52:10 -52.784667 0.000800 BFGS: 150 14:52:10 -52.784666 0.000727 BFGS: 151 14:52:10 -52.784666 0.000210 BFGS: 152 14:52:10 -52.784666 0.000056 BFGS: 153 14:52:10 -52.784666 0.000038 BFGS: 154 14:52:10 -52.784665 0.000011 BFGS: 155 14:52:10 -52.784665 0.000001 BFGS: 156 14:52:10 -52.784665 0.000000 BFGS: 157 14:52:10 -52.784665 0.000000 BFGS: 158 14:52:10 -52.784665 0.000000 Minimization converged after 158 steps. Maximum force component: 5.810768277767296e-09 eV/Angstrom Maximum stress component: 1.5478766696570963e-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 = [[0.72311244 0.33372612 0.94262484] [0.27688756 0.66627388 0.44262484] [0.16627388 0.22311244 0.19262484] [0.83372612 0.77688756 0.69262484] [0.77688756 0.83372612 0.30737516] [0.22311244 0.16627388 0.80737516] [0.33372612 0.72311244 0.05737516] [0.66627388 0.27688756 0.55737516] [0.22036117 0.04605248 0.26686156] [0.77963883 0.95394752 0.76686156] [0.45394752 0.72036117 0.51686156] [0.54605248 0.27963883 0.01686156] [0.27963883 0.54605248 0.98313844] [0.72036117 0.45394752 0.48313844] [0.04605248 0.22036117 0.73313844] [0.95394752 0.77963883 0.23313844]] cellpar = Cell([[3.760077238976782, 1.3353146127912744e-36, 4.889408234175946e-37], [-2.627574889717706e-35, 3.7600772389767814, 4.604185502915003e-18], [-4.252122491075215e-37, 1.4590674247156322e-17, 9.39900841554721]]) forces = [[ 1.67161201e-10 2.36535740e-09 -2.22562857e-09] [-1.67161201e-10 -2.36535740e-09 -2.22562857e-09] [-2.36535740e-09 1.67161201e-10 -2.22562857e-09] [ 2.36535740e-09 -1.67161201e-10 -2.22562857e-09] [-1.67161201e-10 2.36535740e-09 2.22562857e-09] [ 1.67161201e-10 -2.36535740e-09 2.22562857e-09] [ 2.36535740e-09 1.67161201e-10 2.22562857e-09] [-2.36535740e-09 -1.67161201e-10 2.22562857e-09] [-2.94426272e-09 -5.81076828e-09 2.67154012e-09] [ 2.94426272e-09 5.81076828e-09 2.67154012e-09] [ 5.81076828e-09 -2.94426272e-09 2.67154012e-09] [-5.81076828e-09 2.94426272e-09 2.67154012e-09] [ 2.94426272e-09 -5.81076828e-09 -2.67154012e-09] [-2.94426272e-09 5.81076828e-09 -2.67154012e-09] [-5.81076828e-09 -2.94426272e-09 -2.67154012e-09] [ 5.81076828e-09 2.94426272e-09 -2.67154012e-09]] stress = [ 1.54787667e-10 1.54787667e-10 -5.65071058e-11 6.39061175e-28 2.29760112e-47 1.24589290e-61] energy per atom = -3.245500800109612 =============================================== 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