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 16:28:33 -50.870757 1.9759 BFGS: 1 16:28:33 -50.652910 5.8533 BFGS: 2 16:28:33 -51.120545 1.4565 BFGS: 3 16:28:33 -51.222688 0.9165 BFGS: 4 16:28:34 -51.340941 4.6609 BFGS: 5 16:28:34 -51.520717 1.2138 BFGS: 6 16:28:34 -51.622860 0.5641 BFGS: 7 16:28:34 -51.720533 0.5411 BFGS: 8 16:28:35 -51.800025 0.8264 BFGS: 9 16:28:35 -51.861863 0.6527 BFGS: 10 16:28:35 -51.886119 0.4115 BFGS: 11 16:28:35 -51.894148 0.4817 BFGS: 12 16:28:35 -51.906229 0.4412 BFGS: 13 16:28:35 -51.935089 0.6821 BFGS: 14 16:28:35 -51.983505 0.8876 BFGS: 15 16:28:35 -52.036049 1.0213 BFGS: 16 16:28:36 -52.089175 1.0834 BFGS: 17 16:28:36 -52.135548 1.0713 BFGS: 18 16:28:36 -52.168283 0.9373 BFGS: 19 16:28:36 -52.187694 0.5782 BFGS: 20 16:28:36 -52.193860 0.1751 BFGS: 21 16:28:36 -52.195521 0.0547 BFGS: 22 16:28:36 -52.196224 0.0552 BFGS: 23 16:28:36 -52.196367 0.0576 BFGS: 24 16:28:36 -52.196547 0.0410 BFGS: 25 16:28:36 -52.196859 0.0378 BFGS: 26 16:28:36 -52.197599 0.0816 BFGS: 27 16:28:36 -52.199294 0.1830 BFGS: 28 16:28:37 -52.203601 0.3788 BFGS: 29 16:28:37 -52.210335 0.5902 BFGS: 30 16:28:37 -52.218536 0.5814 BFGS: 31 16:28:37 -52.226129 0.4244 BFGS: 32 16:28:37 -52.231984 0.4846 BFGS: 33 16:28:37 -52.236929 0.2732 BFGS: 34 16:28:37 -52.240535 0.6222 BFGS: 35 16:28:37 -52.244642 0.8148 BFGS: 36 16:28:37 -52.249750 0.9550 BFGS: 37 16:28:37 -52.256074 1.0656 BFGS: 38 16:28:37 -52.263759 1.1536 BFGS: 39 16:28:37 -52.272950 1.2165 BFGS: 40 16:28:37 -52.283824 1.2492 BFGS: 41 16:28:37 -52.296584 1.2520 BFGS: 42 16:28:37 -52.311502 1.2295 BFGS: 43 16:28:37 -52.328421 1.1794 BFGS: 44 16:28:37 -52.349286 1.1553 BFGS: 45 16:28:37 -52.375200 0.8241 BFGS: 46 16:28:37 -52.392484 1.7299 BFGS: 47 16:28:37 -52.425619 1.7525 BFGS: 48 16:28:38 -52.474409 1.1487 BFGS: 49 16:28:38 -52.516147 1.3778 BFGS: 50 16:28:38 -52.549072 0.3211 BFGS: 51 16:28:38 -52.558340 1.6433 BFGS: 52 16:28:38 -52.579310 1.1539 BFGS: 53 16:28:38 -52.591604 0.2598 BFGS: 54 16:28:38 -52.600012 0.7622 BFGS: 55 16:28:38 -52.606955 0.3942 BFGS: 56 16:28:38 -52.611021 0.5144 BFGS: 57 16:28:38 -52.615135 0.2999 BFGS: 58 16:28:38 -52.620786 0.1669 BFGS: 59 16:28:38 -52.620409 1.4658 BFGS: 60 16:28:38 -52.627450 0.1596 BFGS: 61 16:28:38 -52.628916 0.0362 BFGS: 62 16:28:38 -52.629931 0.3914 BFGS: 63 16:28:38 -52.630441 0.1452 BFGS: 64 16:28:38 -52.631199 0.0321 BFGS: 65 16:28:38 -52.632977 0.0486 BFGS: 66 16:28:38 -52.635252 0.2992 BFGS: 67 16:28:38 -52.637668 0.6395 BFGS: 68 16:28:38 -52.642942 0.6796 BFGS: 69 16:28:39 -52.650108 0.4161 BFGS: 70 16:28:39 -52.653355 0.7342 BFGS: 71 16:28:39 -52.657863 0.4167 BFGS: 72 16:28:39 -52.661826 0.4806 BFGS: 73 16:28:39 -52.667187 0.1779 BFGS: 74 16:28:39 -52.671124 0.3205 BFGS: 75 16:28:39 -52.676207 0.1533 BFGS: 76 16:28:39 -52.680138 0.1796 BFGS: 77 16:28:39 -52.683199 0.1824 BFGS: 78 16:28:39 -52.685472 0.1275 BFGS: 79 16:28:39 -52.687026 0.0951 BFGS: 80 16:28:39 -52.687909 0.2672 BFGS: 81 16:28:39 -52.688259 0.2051 BFGS: 82 16:28:39 -52.689540 0.0864 BFGS: 83 16:28:39 -52.691039 0.0892 BFGS: 84 16:28:39 -52.695379 0.2885 BFGS: 85 16:28:39 -52.700486 0.3719 BFGS: 86 16:28:39 -52.705324 0.3966 BFGS: 87 16:28:39 -52.709380 0.3680 BFGS: 88 16:28:39 -52.713290 0.3239 BFGS: 89 16:28:40 -52.716980 0.2739 BFGS: 90 16:28:40 -52.720388 0.2207 BFGS: 91 16:28:40 -52.723428 0.1687 BFGS: 92 16:28:40 -52.726068 0.1246 BFGS: 93 16:28:40 -52.728314 0.0976 BFGS: 94 16:28:40 -52.730128 0.1055 BFGS: 95 16:28:40 -52.731587 0.1365 BFGS: 96 16:28:40 -52.732614 0.1808 BFGS: 97 16:28:40 -52.733407 0.2220 BFGS: 98 16:28:40 -52.733909 0.2665 BFGS: 99 16:28:40 -52.734461 0.2832 BFGS: 100 16:28:40 -52.735274 0.3020 BFGS: 101 16:28:40 -52.736431 0.3093 BFGS: 102 16:28:40 -52.737905 0.3106 BFGS: 103 16:28:40 -52.739670 0.3042 BFGS: 104 16:28:40 -52.741615 0.2895 BFGS: 105 16:28:40 -52.743607 0.2848 BFGS: 106 16:28:40 -52.745749 0.2708 BFGS: 107 16:28:40 -52.747961 0.2576 BFGS: 108 16:28:40 -52.750402 0.2394 BFGS: 109 16:28:40 -52.752883 0.2291 BFGS: 110 16:28:40 -52.755409 0.2111 BFGS: 111 16:28:40 -52.757925 0.2012 BFGS: 112 16:28:41 -52.760435 0.1828 BFGS: 113 16:28:41 -52.762890 0.1772 BFGS: 114 16:28:41 -52.765310 0.1541 BFGS: 115 16:28:41 -52.767630 0.1611 BFGS: 116 16:28:41 -52.769904 0.1178 BFGS: 117 16:28:41 -52.772025 0.1544 BFGS: 118 16:28:41 -52.774087 0.0893 BFGS: 119 16:28:41 -52.775996 0.1201 BFGS: 120 16:28:41 -52.777799 0.0790 BFGS: 121 16:28:41 -52.779462 0.0923 BFGS: 122 16:28:41 -52.780960 0.0529 BFGS: 123 16:28:41 -52.782137 0.0692 BFGS: 124 16:28:41 -52.782750 0.0588 BFGS: 125 16:28:41 -52.783207 0.0446 BFGS: 126 16:28:41 -52.783586 0.0898 BFGS: 127 16:28:41 -52.783919 0.0155 BFGS: 128 16:28:41 -52.784166 0.0188 BFGS: 129 16:28:41 -52.784336 0.0413 BFGS: 130 16:28:41 -52.784423 0.0528 BFGS: 131 16:28:41 -52.784442 0.0472 BFGS: 132 16:28:41 -52.784484 0.0189 BFGS: 133 16:28:42 -52.784508 0.0044 BFGS: 134 16:28:42 -52.784524 0.0106 BFGS: 135 16:28:42 -52.784530 0.0098 BFGS: 136 16:28:42 -52.784538 0.0067 BFGS: 137 16:28:42 -52.784554 0.0059 BFGS: 138 16:28:42 -52.784585 0.0135 BFGS: 139 16:28:42 -52.784630 0.0197 BFGS: 140 16:28:42 -52.784661 0.0143 BFGS: 141 16:28:42 -52.784667 0.0037 BFGS: 142 16:28:42 -52.784665 0.0002 BFGS: 143 16:28:42 -52.784665 0.0002 BFGS: 144 16:28:42 -52.784665 0.0002 BFGS: 145 16:28:42 -52.784665 0.0001 BFGS: 146 16:28:42 -52.784665 0.0000 BFGS: 147 16:28:42 -52.784665 0.0000 BFGS: 148 16:28:42 -52.784665 0.0000 BFGS: 149 16:28:42 -52.784665 0.0000 BFGS: 150 16:28:42 -52.784665 0.0000 Minimization converged after 150 steps. Maximum force component: 2.4264394457455876e-09 eV/Angstrom Maximum stress component: 3.6610859295956804e-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([[3.7600772392105797, -1.6423211515845278e-35, -1.3542218190116902e-36], [-6.042671509713999e-36, 3.7600772392105806, -5.603106073411325e-18], [9.858403420842146e-37, 1.3371898093674847e-18, 9.39900841616553]]) forces = [[ 1.51435716e-10 -5.52908980e-11 -2.38813742e-11] [-1.51435716e-10 5.52908980e-11 -2.38813742e-11] [ 5.52908980e-11 1.51435716e-10 -2.38813742e-11] [-5.52908980e-11 -1.51435716e-10 -2.38813742e-11] [-1.51435716e-10 -5.52908980e-11 2.38813742e-11] [ 1.51435716e-10 5.52908980e-11 2.38813742e-11] [-5.52908980e-11 1.51435716e-10 2.38813742e-11] [ 5.52908980e-11 -1.51435716e-10 2.38813742e-11] [ 2.42643945e-09 2.08180573e-09 8.96758061e-10] [-2.42643945e-09 -2.08180573e-09 8.96758061e-10] [-2.08180573e-09 2.42643945e-09 8.96758061e-10] [ 2.08180573e-09 -2.42643945e-09 8.96758061e-10] [-2.42643945e-09 2.08180573e-09 -8.96758061e-10] [ 2.42643945e-09 -2.08180573e-09 -8.96758061e-10] [ 2.08180573e-09 2.42643945e-09 -8.96758061e-10] [-2.08180573e-09 -2.42643945e-09 -8.96758061e-10]] stress = [-3.60748410e-11 -3.60748410e-11 3.66108593e-11 5.11637032e-28 6.69642306e-32 1.39368028e-48] energy per atom = -3.2455008001089425 =============================================== ==== 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 16:28:44 -50.539340 1.9578 BFGS: 1 16:28:44 -50.666795 4.9960 BFGS: 2 16:28:44 -50.885653 1.6725 BFGS: 3 16:28:44 -51.021660 1.5184 BFGS: 4 16:28:44 -51.200403 4.3487 BFGS: 5 16:28:45 -51.407656 0.7782 BFGS: 6 16:28:45 -51.536572 1.1669 BFGS: 7 16:28:45 -51.572885 0.6726 BFGS: 8 16:28:45 -51.587847 0.2886 BFGS: 9 16:28:45 -51.601896 0.3363 BFGS: 10 16:28:45 -51.637000 0.7412 BFGS: 11 16:28:45 -51.675421 0.9858 BFGS: 12 16:28:45 -51.717004 1.1612 BFGS: 13 16:28:45 -51.745440 1.2856 BFGS: 14 16:28:45 -51.786876 1.2740 BFGS: 15 16:28:45 -51.830891 1.4153 BFGS: 16 16:28:45 -51.874379 1.4253 BFGS: 17 16:28:45 -51.917157 1.4359 BFGS: 18 16:28:45 -51.958431 1.4001 BFGS: 19 16:28:45 -51.997760 1.3390 BFGS: 20 16:28:45 -52.034565 1.2359 BFGS: 21 16:28:45 -52.068279 1.0945 BFGS: 22 16:28:46 -52.098091 0.8956 BFGS: 23 16:28:46 -52.122774 0.6260 BFGS: 24 16:28:46 -52.139440 0.2030 BFGS: 25 16:28:46 -52.143088 0.0659 BFGS: 26 16:28:46 -52.145602 0.0966 BFGS: 27 16:28:46 -52.147179 0.2035 BFGS: 28 16:28:46 -52.149271 0.1276 BFGS: 29 16:28:46 -52.152639 0.2417 BFGS: 30 16:28:46 -52.162962 0.2313 BFGS: 31 16:28:46 -52.178348 0.8608 BFGS: 32 16:28:46 -52.203230 1.1214 BFGS: 33 16:28:46 -52.228400 0.4362 BFGS: 34 16:28:46 -52.248984 0.9553 BFGS: 35 16:28:46 -52.268277 0.8610 BFGS: 36 16:28:46 -52.280278 0.3243 BFGS: 37 16:28:46 -52.282107 0.6854 BFGS: 38 16:28:47 -52.283984 0.2332 BFGS: 39 16:28:47 -52.286254 0.1875 BFGS: 40 16:28:47 -52.297334 0.8490 BFGS: 41 16:28:47 -52.301629 0.3139 BFGS: 42 16:28:47 -52.304957 0.0931 BFGS: 43 16:28:47 -52.306618 0.4966 BFGS: 44 16:28:47 -52.308451 0.0993 BFGS: 45 16:28:47 -52.309872 0.0744 BFGS: 46 16:28:47 -52.312118 0.0910 BFGS: 47 16:28:47 -52.314803 0.0964 BFGS: 48 16:28:47 -52.319674 0.3222 BFGS: 49 16:28:47 -52.321281 0.4422 BFGS: 50 16:28:47 -52.328972 0.1961 BFGS: 51 16:28:47 -52.336057 0.1864 BFGS: 52 16:28:47 -52.344242 0.2005 BFGS: 53 16:28:47 -52.351518 0.2440 BFGS: 54 16:28:47 -52.359970 0.3352 BFGS: 55 16:28:47 -52.367365 0.5831 BFGS: 56 16:28:47 -52.378157 0.4597 BFGS: 57 16:28:47 -52.388174 0.4713 BFGS: 58 16:28:47 -52.398862 0.4421 BFGS: 59 16:28:47 -52.409526 0.4470 BFGS: 60 16:28:47 -52.420696 0.4117 BFGS: 61 16:28:47 -52.431616 0.4286 BFGS: 62 16:28:47 -52.443236 0.3626 BFGS: 63 16:28:48 -52.454122 0.4042 BFGS: 64 16:28:48 -52.465828 0.3288 BFGS: 65 16:28:48 -52.476852 0.3433 BFGS: 66 16:28:48 -52.488299 0.2815 BFGS: 67 16:28:48 -52.499181 0.2792 BFGS: 68 16:28:48 -52.510245 0.2220 BFGS: 69 16:28:48 -52.520632 0.2207 BFGS: 70 16:28:48 -52.531118 0.1781 BFGS: 71 16:28:48 -52.540686 0.1833 BFGS: 72 16:28:48 -52.550333 0.1942 BFGS: 73 16:28:48 -52.558852 0.1892 BFGS: 74 16:28:48 -52.567299 0.2595 BFGS: 75 16:28:48 -52.574646 0.2544 BFGS: 76 16:28:48 -52.581653 0.3436 BFGS: 77 16:28:48 -52.587682 0.3491 BFGS: 78 16:28:48 -52.593213 0.4431 BFGS: 79 16:28:48 -52.597875 0.4501 BFGS: 80 16:28:48 -52.602060 0.5559 BFGS: 81 16:28:48 -52.605660 0.5528 BFGS: 82 16:28:48 -52.608552 0.6135 BFGS: 83 16:28:48 -52.611600 0.6568 BFGS: 84 16:28:48 -52.615445 0.6959 BFGS: 85 16:28:48 -52.621620 0.7092 BFGS: 86 16:28:49 -52.633610 0.7102 BFGS: 87 16:28:49 -52.653423 0.5167 BFGS: 88 16:28:49 -52.667213 0.3928 BFGS: 89 16:28:49 -52.679564 0.2644 BFGS: 90 16:28:49 -52.693232 0.2103 BFGS: 91 16:28:49 -52.708969 0.2191 BFGS: 92 16:28:49 -52.723914 0.2219 BFGS: 93 16:28:49 -52.734773 0.1580 BFGS: 94 16:28:49 -52.739733 0.1804 BFGS: 95 16:28:49 -52.740864 0.0898 BFGS: 96 16:28:49 -52.741408 0.1423 BFGS: 97 16:28:49 -52.741608 0.0918 BFGS: 98 16:28:49 -52.741782 0.0825 BFGS: 99 16:28:49 -52.741907 0.0850 BFGS: 100 16:28:49 -52.742417 0.1741 BFGS: 101 16:28:49 -52.744306 0.3984 BFGS: 102 16:28:49 -52.747176 0.5820 BFGS: 103 16:28:49 -52.750297 0.6859 BFGS: 104 16:28:49 -52.753666 0.7458 BFGS: 105 16:28:50 -52.757210 0.7768 BFGS: 106 16:28:50 -52.760854 0.7867 BFGS: 107 16:28:50 -52.764527 0.7807 BFGS: 108 16:28:50 -52.768161 0.7625 BFGS: 109 16:28:50 -52.771698 0.7355 BFGS: 110 16:28:50 -52.775091 0.7022 BFGS: 111 16:28:50 -52.778309 0.6647 BFGS: 112 16:28:50 -52.781333 0.6247 BFGS: 113 16:28:50 -52.784152 0.5832 BFGS: 114 16:28:50 -52.786762 0.5409 BFGS: 115 16:28:50 -52.789163 0.4982 BFGS: 116 16:28:50 -52.791356 0.4555 BFGS: 117 16:28:50 -52.793344 0.4128 BFGS: 118 16:28:50 -52.795129 0.3704 BFGS: 119 16:28:51 -52.796716 0.3284 BFGS: 120 16:28:51 -52.798106 0.2867 BFGS: 121 16:28:51 -52.799304 0.2454 BFGS: 122 16:28:51 -52.800311 0.2046 BFGS: 123 16:28:51 -52.801130 0.1641 BFGS: 124 16:28:51 -52.801765 0.1240 BFGS: 125 16:28:51 -52.802217 0.0843 BFGS: 126 16:28:51 -52.802488 0.0450 BFGS: 127 16:28:51 -52.802579 0.0101 BFGS: 128 16:28:51 -52.802580 0.0097 BFGS: 129 16:28:51 -52.802583 0.0129 BFGS: 130 16:28:51 -52.802585 0.0151 BFGS: 131 16:28:52 -52.802590 0.0229 BFGS: 132 16:28:52 -52.802598 0.0238 BFGS: 133 16:28:52 -52.802613 0.0303 BFGS: 134 16:28:52 -52.802651 0.0345 BFGS: 135 16:28:52 -52.802733 0.0433 BFGS: 136 16:28:52 -52.802920 0.0548 BFGS: 137 16:28:52 -52.803343 0.0753 BFGS: 138 16:28:52 -52.804208 0.1152 BFGS: 139 16:28:52 -52.805520 0.1880 BFGS: 140 16:28:52 -52.806373 0.1673 BFGS: 141 16:28:53 -52.807043 0.1381 BFGS: 142 16:28:53 -52.807558 0.0993 BFGS: 143 16:28:53 -52.807869 0.0680 BFGS: 144 16:28:53 -52.807957 0.0057 BFGS: 145 16:28:53 -52.807944 0.0577 BFGS: 146 16:28:53 -52.807971 0.0119 BFGS: 147 16:28:53 -52.807979 0.0027 BFGS: 148 16:28:53 -52.807985 0.0013 BFGS: 149 16:28:53 -52.807985 0.0002 BFGS: 150 16:28:53 -52.807985 0.0000 BFGS: 151 16:28:53 -52.807985 0.0000 BFGS: 152 16:28:53 -52.807985 0.0000 BFGS: 153 16:28:54 -52.807985 0.0000 BFGS: 154 16:28:54 -52.807985 0.0000 BFGS: 155 16:28:54 -52.807985 0.0000 BFGS: 156 16:28:54 -52.807985 0.0000 Minimization converged after 156 steps. Maximum force component: 4.104986638575976e-09 eV/Angstrom Maximum stress component: 1.6394734361895215e-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([[3.6895693942453884, 1.1212198697725631e-35, 1.41297976824676e-37], [7.380861955505068e-36, 3.689569394245386, -2.378895079586048e-19], [4.943078132829277e-37, -1.8344138173424785e-18, 9.101839714874382]]) forces = [[-6.37910490e-10 2.68857583e-09 -2.88797363e-09] [ 6.37910490e-10 -2.68857583e-09 -2.88797363e-09] [-2.68857583e-09 -6.37910490e-10 -2.88797363e-09] [ 2.68857583e-09 6.37910490e-10 -2.88797363e-09] [ 6.37910490e-10 2.68857583e-09 2.88797363e-09] [-6.37910490e-10 -2.68857583e-09 2.88797363e-09] [ 2.68857583e-09 -6.37910490e-10 2.88797363e-09] [-2.68857583e-09 6.37910490e-10 2.88797363e-09] [ 4.10498664e-09 2.27279701e-10 2.12676510e-09] [-4.10498664e-09 -2.27279701e-10 2.12676510e-09] [-2.27279701e-10 4.10498664e-09 2.12676510e-09] [ 2.27279701e-10 -4.10498664e-09 2.12676510e-09] [-4.10498664e-09 2.27279701e-10 -2.12676510e-09] [ 4.10498664e-09 -2.27279701e-10 -2.12676510e-09] [ 2.27279701e-10 4.10498664e-09 -2.12676510e-09] [-2.27279701e-10 -4.10498664e-09 -2.12676510e-09]] stress = [-1.63947344e-10 -1.63947344e-10 -7.79219217e-11 1.24076440e-26 -1.68496779e-47 2.83935066e-62] energy per atom = -3.24695827628391 =============================================== ==== 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 16:28:56 -51.131671 1.8991 BFGS: 1 16:28:56 -50.751550 5.9679 BFGS: 2 16:28:56 -51.337292 1.1067 BFGS: 3 16:28:57 -51.414479 0.5684 BFGS: 4 16:28:57 -51.629345 2.3016 BFGS: 5 16:28:57 -51.765013 0.9281 BFGS: 6 16:28:57 -51.841451 0.7967 BFGS: 7 16:28:57 -51.946317 0.7967 BFGS: 8 16:28:57 -52.001959 0.4484 BFGS: 9 16:28:57 -52.025441 1.1944 BFGS: 10 16:28:58 -52.037237 0.1656 BFGS: 11 16:28:58 -52.041681 0.2393 BFGS: 12 16:28:58 -52.048682 0.4974 BFGS: 13 16:28:58 -52.066130 0.8315 BFGS: 14 16:28:58 -52.086294 0.9728 BFGS: 15 16:28:58 -52.109636 1.0101 BFGS: 16 16:28:58 -52.135599 0.9842 BFGS: 17 16:28:58 -52.162512 0.9069 BFGS: 18 16:28:59 -52.187017 0.7722 BFGS: 19 16:28:59 -52.204036 0.5406 BFGS: 20 16:28:59 -52.208997 0.0761 BFGS: 21 16:28:59 -52.209584 0.0625 BFGS: 22 16:28:59 -52.209984 0.0782 BFGS: 23 16:28:59 -52.211690 0.1876 BFGS: 24 16:28:59 -52.213448 0.2675 BFGS: 25 16:28:59 -52.218871 0.4119 BFGS: 26 16:29:00 -52.224892 0.4663 BFGS: 27 16:29:00 -52.231621 0.4571 BFGS: 28 16:29:00 -52.238673 0.4072 BFGS: 29 16:29:00 -52.245642 0.3385 BFGS: 30 16:29:00 -52.252241 0.2725 BFGS: 31 16:29:00 -52.258321 0.2310 BFGS: 32 16:29:00 -52.263831 0.2265 BFGS: 33 16:29:00 -52.268067 0.2482 BFGS: 34 16:29:00 -52.272473 0.2839 BFGS: 35 16:29:01 -52.276297 0.3088 BFGS: 36 16:29:01 -52.279573 0.3365 BFGS: 37 16:29:01 -52.282271 0.3386 BFGS: 38 16:29:01 -52.284459 0.3613 BFGS: 39 16:29:01 -52.286358 0.2639 BFGS: 40 16:29:01 -52.287755 0.5060 BFGS: 41 16:29:01 -52.291560 0.1533 BFGS: 42 16:29:01 -52.294209 0.2660 BFGS: 43 16:29:01 -52.298037 0.0620 BFGS: 44 16:29:01 -52.299159 0.4449 BFGS: 45 16:29:01 -52.302307 0.1153 BFGS: 46 16:29:01 -52.304374 0.1146 BFGS: 47 16:29:02 -52.306588 0.0944 BFGS: 48 16:29:02 -52.308989 0.1687 BFGS: 49 16:29:02 -52.312044 0.1112 BFGS: 50 16:29:02 -52.315301 0.3251 BFGS: 51 16:29:02 -52.319568 0.3792 BFGS: 52 16:29:02 -52.325447 0.4185 BFGS: 53 16:29:02 -52.332530 0.4585 BFGS: 54 16:29:02 -52.341762 0.4941 BFGS: 55 16:29:02 -52.352628 0.5091 BFGS: 56 16:29:02 -52.364846 0.5567 BFGS: 57 16:29:02 -52.378652 0.5427 BFGS: 58 16:29:02 -52.392959 0.7333 BFGS: 59 16:29:02 -52.408661 0.8073 BFGS: 60 16:29:02 -52.425306 0.9406 BFGS: 61 16:29:02 -52.442944 1.0700 BFGS: 62 16:29:02 -52.461481 1.2097 BFGS: 63 16:29:02 -52.480904 1.3488 BFGS: 64 16:29:02 -52.501204 1.4813 BFGS: 65 16:29:02 -52.522397 1.5997 BFGS: 66 16:29:02 -52.544489 1.6961 BFGS: 67 16:29:02 -52.567479 1.7616 BFGS: 68 16:29:02 -52.591452 1.7872 BFGS: 69 16:29:02 -52.613302 1.7593 BFGS: 70 16:29:03 -52.636064 1.6827 BFGS: 71 16:29:03 -52.659995 1.5097 BFGS: 72 16:29:03 -52.681506 1.4580 BFGS: 73 16:29:03 -52.703264 1.0029 BFGS: 74 16:29:03 -52.713992 0.8403 BFGS: 75 16:29:03 -52.717892 0.3505 BFGS: 76 16:29:03 -52.721047 0.1374 BFGS: 77 16:29:03 -52.723085 0.1019 BFGS: 78 16:29:03 -52.724536 0.1049 BFGS: 79 16:29:03 -52.725817 0.1022 BFGS: 80 16:29:03 -52.726649 0.1192 BFGS: 81 16:29:03 -52.726915 0.1678 BFGS: 82 16:29:03 -52.727291 0.2196 BFGS: 83 16:29:03 -52.727979 0.2884 BFGS: 84 16:29:03 -52.729332 0.3590 BFGS: 85 16:29:03 -52.731823 0.4356 BFGS: 86 16:29:03 -52.735663 0.4829 BFGS: 87 16:29:03 -52.739941 0.4365 BFGS: 88 16:29:03 -52.744236 0.2705 BFGS: 89 16:29:03 -52.749634 0.2199 BFGS: 90 16:29:03 -52.754369 0.2355 BFGS: 91 16:29:03 -52.760415 0.1232 BFGS: 92 16:29:03 -52.765246 0.2355 BFGS: 93 16:29:03 -52.771090 0.1294 BFGS: 94 16:29:03 -52.773897 0.3805 BFGS: 95 16:29:04 -52.776177 0.4210 BFGS: 96 16:29:04 -52.777691 0.0404 BFGS: 97 16:29:04 -52.778007 0.0429 BFGS: 98 16:29:04 -52.778076 0.0285 BFGS: 99 16:29:04 -52.778150 0.0255 BFGS: 100 16:29:04 -52.778129 0.0179 BFGS: 101 16:29:04 -52.778183 0.0150 BFGS: 102 16:29:04 -52.778104 0.0274 BFGS: 103 16:29:04 -52.778185 0.0247 BFGS: 104 16:29:04 -52.777961 0.0553 BFGS: 105 16:29:04 -52.778239 0.0348 BFGS: 106 16:29:04 -52.778061 0.0282 BFGS: 107 16:29:04 -52.778217 0.0279 BFGS: 108 16:29:04 -52.777895 0.0760 BFGS: 109 16:29:04 -52.778322 0.0439 BFGS: 110 16:29:04 -52.778064 0.0278 BFGS: 111 16:29:04 -52.778278 0.0327 BFGS: 112 16:29:04 -52.777701 0.0894 BFGS: 113 16:29:05 -52.778425 0.0491 BFGS: 114 16:29:05 -52.778103 0.0271 BFGS: 115 16:29:05 -52.778380 0.0367 BFGS: 116 16:29:05 -52.777530 0.0975 BFGS: 117 16:29:05 -52.778561 0.0525 BFGS: 118 16:29:05 -52.778188 0.0291 BFGS: 119 16:29:05 -52.778536 0.0400 BFGS: 120 16:29:05 -52.777414 0.1008 BFGS: 121 16:29:05 -52.778746 0.0547 BFGS: 122 16:29:05 -52.778350 0.0345 BFGS: 123 16:29:05 -52.778771 0.0425 BFGS: 124 16:29:05 -52.777393 0.0985 BFGS: 125 16:29:05 -52.779012 0.0563 BFGS: 126 16:29:05 -52.778631 0.0379 BFGS: 127 16:29:05 -52.779131 0.0442 BFGS: 128 16:29:05 -52.777548 0.0888 BFGS: 129 16:29:05 -52.779429 0.0574 BFGS: 130 16:29:05 -52.779128 0.0385 BFGS: 131 16:29:05 -52.779719 0.0447 BFGS: 132 16:29:05 -52.778737 0.0653 BFGS: 133 16:29:05 -52.780343 0.0556 BFGS: 134 16:29:05 -52.780152 0.0383 BFGS: 135 16:29:05 -52.780835 0.0418 BFGS: 136 16:29:05 -52.781673 0.0408 BFGS: 137 16:29:05 -52.782533 0.0328 BFGS: 138 16:29:05 -52.783362 0.0188 BFGS: 139 16:29:05 -52.783914 0.0058 BFGS: 140 16:29:06 -52.784305 0.0109 BFGS: 141 16:29:06 -52.784543 0.0167 BFGS: 142 16:29:06 -52.784640 0.0153 BFGS: 143 16:29:06 -52.784650 0.0075 BFGS: 144 16:29:06 -52.784660 0.0051 BFGS: 145 16:29:06 -52.784669 0.0155 BFGS: 146 16:29:06 -52.784672 0.0159 BFGS: 147 16:29:06 -52.784671 0.0097 BFGS: 148 16:29:06 -52.784669 0.0035 BFGS: 149 16:29:06 -52.784667 0.0008 BFGS: 150 16:29:06 -52.784666 0.0007 BFGS: 151 16:29:06 -52.784666 0.0002 BFGS: 152 16:29:06 -52.784666 0.0001 BFGS: 153 16:29:06 -52.784666 0.0000 BFGS: 154 16:29:06 -52.784665 0.0000 BFGS: 155 16:29:06 -52.784665 0.0000 BFGS: 156 16:29:06 -52.784665 0.0000 BFGS: 157 16:29:06 -52.784665 0.0000 BFGS: 158 16:29:06 -52.784665 0.0000 Minimization converged after 158 steps. Maximum force component: 5.8107161698983834e-09 eV/Angstrom Maximum stress component: 1.5478872873223908e-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([[3.76007723897678, 7.615711562694048e-36, -2.2379669196016496e-36], [2.0684859176117773e-35, 3.7600772389767796, 8.36388002559618e-18], [2.004287759141226e-35, 2.2636036909502472e-17, 9.39900841554688]]) forces = [[ 1.67118160e-10 2.36536973e-09 -2.22557626e-09] [-1.67118160e-10 -2.36536973e-09 -2.22557626e-09] [-2.36536973e-09 1.67118160e-10 -2.22557626e-09] [ 2.36536973e-09 -1.67118160e-10 -2.22557626e-09] [-1.67118160e-10 2.36536973e-09 2.22557626e-09] [ 1.67118160e-10 -2.36536973e-09 2.22557626e-09] [ 2.36536973e-09 1.67118160e-10 2.22557626e-09] [-2.36536973e-09 -1.67118160e-10 2.22557626e-09] [-2.94424532e-09 -5.81071617e-09 2.67150788e-09] [ 2.94424532e-09 5.81071617e-09 2.67150788e-09] [ 5.81071617e-09 -2.94424532e-09 2.67150788e-09] [-5.81071617e-09 2.94424532e-09 2.67150788e-09] [ 2.94424532e-09 -5.81071617e-09 -2.67150788e-09] [-2.94424532e-09 5.81071617e-09 -2.67150788e-09] [-5.81071617e-09 -2.94424532e-09 -2.67150788e-09] [ 5.81071617e-09 2.94424532e-09 -2.67150788e-09]] stress = [ 1.54788729e-10 1.54788729e-10 -5.65070739e-11 2.31579860e-26 -8.92856409e-32 1.48659230e-47] energy per atom = -3.245500800109577 =============================================== 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