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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 15:51:29 -56.392831 1.919073 BFGS: 1 15:51:30 -56.096203 5.795111 BFGS: 2 15:51:30 -56.526183 1.395629 BFGS: 3 15:51:30 -56.581581 0.773819 BFGS: 4 15:51:31 -56.575707 3.778479 BFGS: 5 15:51:31 -56.654163 0.547505 BFGS: 6 15:51:32 -56.691168 0.392363 BFGS: 7 15:51:32 -56.765717 0.364036 BFGS: 8 15:51:32 -56.807660 0.400984 BFGS: 9 15:51:32 -56.849438 0.418684 BFGS: 10 15:51:32 -56.889253 0.397304 BFGS: 11 15:51:32 -56.921790 0.373580 BFGS: 12 15:51:32 -56.939831 0.358079 BFGS: 13 15:51:33 -56.951639 0.350444 BFGS: 14 15:51:33 -56.964185 0.349543 BFGS: 15 15:51:33 -56.978713 0.347625 BFGS: 16 15:51:33 -56.995024 0.346423 BFGS: 17 15:51:34 -57.012804 0.343597 BFGS: 18 15:51:34 -57.031665 0.341398 BFGS: 19 15:51:34 -57.053882 0.338559 BFGS: 20 15:51:35 -57.074280 0.336993 BFGS: 21 15:51:35 -57.095686 0.343841 BFGS: 22 15:51:35 -57.117154 0.351928 BFGS: 23 15:51:35 -57.139415 0.355733 BFGS: 24 15:51:35 -57.163119 0.362560 BFGS: 25 15:51:36 -57.187941 0.364539 BFGS: 26 15:51:36 -57.210814 0.369928 BFGS: 27 15:51:36 -57.234370 0.371400 BFGS: 28 15:51:37 -57.259835 0.375073 BFGS: 29 15:51:37 -57.284154 0.376611 BFGS: 30 15:51:38 -57.308211 0.378660 BFGS: 31 15:51:38 -57.333091 0.374696 BFGS: 32 15:51:39 -57.359378 0.378536 BFGS: 33 15:51:39 -57.383769 0.378520 BFGS: 34 15:51:39 -57.408168 0.379218 BFGS: 35 15:51:39 -57.433956 0.378775 BFGS: 36 15:51:39 -57.458598 0.378384 BFGS: 37 15:51:40 -57.483365 0.377388 BFGS: 38 15:51:40 -57.508295 0.376097 BFGS: 39 15:51:40 -57.534739 0.374302 BFGS: 40 15:51:41 -57.560732 0.372783 BFGS: 41 15:51:41 -57.586260 0.370390 BFGS: 42 15:51:42 -57.611294 0.367825 BFGS: 43 15:51:42 -57.636532 0.364858 BFGS: 44 15:51:42 -57.661736 0.360190 BFGS: 45 15:51:43 -57.686798 0.354967 BFGS: 46 15:51:43 -57.712262 0.349699 BFGS: 47 15:51:43 -57.739010 0.344444 BFGS: 48 15:51:44 -57.764226 0.338330 BFGS: 49 15:51:44 -57.790649 0.332079 BFGS: 50 15:51:44 -57.815281 0.318607 BFGS: 51 15:51:44 -57.845761 0.341329 BFGS: 52 15:51:44 -57.873982 0.338495 BFGS: 53 15:51:44 -57.905768 0.334293 BFGS: 54 15:51:45 -57.939060 0.325860 BFGS: 55 15:51:45 -57.974675 0.311621 BFGS: 56 15:51:45 -57.991676 0.283970 BFGS: 57 15:51:45 -58.034418 0.211627 BFGS: 58 15:51:46 -58.075232 0.264113 BFGS: 59 15:51:46 -58.027316 0.574392 BFGS: 60 15:51:46 -58.091710 0.202607 BFGS: 61 15:51:47 -58.097094 0.168809 BFGS: 62 15:51:47 -58.107292 0.150304 BFGS: 63 15:51:47 -58.110362 0.162007 BFGS: 64 15:51:48 -58.112898 0.166953 BFGS: 65 15:51:48 -58.117680 0.160701 BFGS: 66 15:51:48 -58.125704 0.279386 BFGS: 67 15:51:49 -58.134287 0.338875 BFGS: 68 15:51:49 -58.142174 0.359587 BFGS: 69 15:51:49 -58.150830 0.369134 BFGS: 70 15:51:50 -58.160660 0.365633 BFGS: 71 15:51:50 -58.170782 0.352926 BFGS: 72 15:51:50 -58.181730 0.332917 BFGS: 73 15:51:51 -58.192002 0.306973 BFGS: 74 15:51:51 -58.202610 0.275647 BFGS: 75 15:51:52 -58.212345 0.240210 BFGS: 76 15:51:52 -58.221742 0.202291 BFGS: 77 15:51:52 -58.239237 0.169476 BFGS: 78 15:51:53 -58.249075 0.154093 BFGS: 79 15:51:53 -58.256589 0.138026 BFGS: 80 15:51:53 -58.263341 0.120726 BFGS: 81 15:51:54 -58.270527 0.101984 BFGS: 82 15:51:54 -58.275823 0.090113 BFGS: 83 15:51:55 -58.279394 0.079992 BFGS: 84 15:51:55 -58.281648 0.065741 BFGS: 85 15:51:55 -58.285526 0.061450 BFGS: 86 15:51:56 -58.289464 0.086352 BFGS: 87 15:51:56 -58.291635 0.134762 BFGS: 88 15:51:56 -58.294095 0.193745 BFGS: 89 15:51:57 -58.292699 0.254988 BFGS: 90 15:51:57 -58.296443 0.312750 BFGS: 91 15:51:57 -58.297709 0.359506 BFGS: 92 15:51:58 -58.300426 0.387690 BFGS: 93 15:51:58 -58.303781 0.384356 BFGS: 94 15:51:58 -58.308308 0.339849 BFGS: 95 15:51:59 -58.326444 0.267794 BFGS: 96 15:51:59 -58.331027 0.311308 BFGS: 97 15:52:00 -58.333756 0.160258 BFGS: 98 15:52:00 -58.334955 0.064977 BFGS: 99 15:52:00 -58.335887 0.052501 BFGS: 100 15:52:01 -58.337808 0.056381 BFGS: 101 15:52:01 -58.339422 0.124697 BFGS: 102 15:52:02 -58.327607 0.277263 BFGS: 103 15:52:02 -58.330847 0.312343 BFGS: 104 15:52:02 -58.349348 0.266208 BFGS: 105 15:52:02 -58.353119 0.266998 BFGS: 106 15:52:03 -58.361247 0.206294 BFGS: 107 15:52:03 -58.365888 0.171519 BFGS: 108 15:52:03 -58.369733 0.077408 BFGS: 109 15:52:04 -58.376435 0.173573 BFGS: 110 15:52:04 -58.359421 0.112816 BFGS: 111 15:52:04 -58.360653 0.075356 BFGS: 112 15:52:04 -58.362018 0.087279 BFGS: 113 15:52:05 -58.363121 0.068962 BFGS: 114 15:52:05 -58.366175 0.098807 BFGS: 115 15:52:05 -58.369829 0.347874 BFGS: 116 15:52:06 -58.402815 0.418588 BFGS: 117 15:52:06 -58.409624 0.213502 BFGS: 118 15:52:06 -58.418657 0.773037 BFGS: 119 15:52:06 -58.432276 0.588079 BFGS: 120 15:52:07 -58.450607 0.132435 BFGS: 121 15:52:07 -58.456191 0.714226 BFGS: 122 15:52:07 -58.462412 0.133822 BFGS: 123 15:52:07 -58.464073 0.149993 BFGS: 124 15:52:08 -58.465581 0.156534 BFGS: 125 15:52:08 -58.466961 0.166218 BFGS: 126 15:52:08 -58.368385 0.251144 BFGS: 127 15:52:09 -58.371452 0.123903 BFGS: 128 15:52:09 -58.372979 0.123399 BFGS: 129 15:52:09 -58.374314 0.094739 BFGS: 130 15:52:10 -58.375246 0.073473 BFGS: 131 15:52:10 -58.375752 0.066114 BFGS: 132 15:52:10 -58.378035 0.133947 BFGS: 133 15:52:10 -58.380044 0.268471 BFGS: 134 15:52:11 -58.382484 0.334524 BFGS: 135 15:52:11 -58.386145 0.406479 BFGS: 136 15:52:11 -58.391862 0.500818 BFGS: 137 15:52:12 -58.399215 0.660816 BFGS: 138 15:52:12 -58.411765 0.926767 BFGS: 139 15:52:12 -58.421292 0.639659 BFGS: 140 15:52:13 -58.429232 0.197485 BFGS: 141 15:52:13 -58.438712 0.399415 BFGS: 142 15:52:13 -58.445709 0.458474 BFGS: 143 15:52:13 -58.450541 0.121685 BFGS: 144 15:52:14 -58.452275 0.172555 BFGS: 145 15:52:14 -58.453203 0.158791 BFGS: 146 15:52:14 -58.455444 0.166165 BFGS: 147 15:52:14 -58.456440 0.109095 BFGS: 148 15:52:15 -58.457121 0.097789 BFGS: 149 15:52:15 -58.457374 0.063502 BFGS: 150 15:52:15 -58.457428 0.064103 BFGS: 151 15:52:16 -58.457472 0.049811 BFGS: 152 15:52:16 -58.457712 0.054460 BFGS: 153 15:52:16 -58.457782 0.019230 BFGS: 154 15:52:16 -58.457873 0.024595 BFGS: 155 15:52:16 -58.458032 0.012499 BFGS: 156 15:52:16 -58.458455 0.013720 BFGS: 157 15:52:17 -58.461561 0.021133 BFGS: 158 15:52:17 -58.462742 0.023749 BFGS: 159 15:52:17 -58.465978 0.021454 BFGS: 160 15:52:18 -58.468826 0.022733 BFGS: 161 15:52:18 -58.469664 0.066329 BFGS: 162 15:52:18 -58.470194 0.015988 BFGS: 163 15:52:19 -58.468446 0.030534 BFGS: 164 15:52:19 -58.468774 0.012358 BFGS: 165 15:52:19 -58.468788 0.012808 BFGS: 166 15:52:19 -58.468786 0.004073 BFGS: 167 15:52:20 -58.468784 0.002491 BFGS: 168 15:52:20 -58.468783 0.000757 BFGS: 169 15:52:20 -58.468783 0.000213 BFGS: 170 15:52:21 -58.468783 0.000027 BFGS: 171 15:52:21 -58.468783 0.000009 BFGS: 172 15:52:21 -58.468783 0.000003 BFGS: 173 15:52:21 -58.468783 0.000001 BFGS: 174 15:52:22 -58.468783 0.000000 BFGS: 175 15:52:22 -58.468783 0.000000 BFGS: 176 15:52:22 -58.468783 0.000000 BFGS: 177 15:52:23 -58.468783 0.000000 Minimization converged after 177 steps. Maximum force component: 4.1592937271182444e-10 eV/Angstrom Maximum stress component: 2.1506028825358666e-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 = [[0.78623746 0.41528929 0.91616916] [0.21376254 0.58471071 0.41616916] [0.08471071 0.28623746 0.16616916] [0.91528929 0.71376254 0.66616916] [0.71376254 0.91528929 0.33383084] [0.28623746 0.08471071 0.83383084] [0.41528929 0.78623746 0.08383084] [0.58471071 0.21376254 0.58383084] [0.16661572 0.12939136 0.25574388] [0.83338428 0.87060864 0.75574388] [0.37060864 0.66661572 0.50574388] [0.62939136 0.33338428 0.00574388] [0.33338428 0.62939136 0.99425612] [0.66661572 0.37060864 0.49425612] [0.12939136 0.16661572 0.74425612] [0.87060864 0.83338428 0.24425612]] cellpar = Cell([[3.4849271965228366, -1.6231390300830429e-37, -5.861968619438948e-37], [-4.031347310039507e-36, 3.4849271965228366, -9.821400720384539e-18], [-1.541803670316943e-35, -2.5073661600012925e-17, 8.428143135271066]]) forces = [[ 2.08899073e-10 2.40947017e-10 -4.11110753e-10] [-2.08899073e-10 -2.40947017e-10 -4.11110753e-10] [-2.40947017e-10 2.08899073e-10 -4.11110753e-10] [ 2.40947017e-10 -2.08899073e-10 -4.11110753e-10] [-2.08899073e-10 2.40947017e-10 4.11110753e-10] [ 2.08899073e-10 -2.40947017e-10 4.11110753e-10] [ 2.40947017e-10 2.08899073e-10 4.11110753e-10] [-2.40947017e-10 -2.08899073e-10 4.11110753e-10] [ 3.49323339e-10 -4.15929373e-10 3.15920550e-10] [-3.49323339e-10 4.15929373e-10 3.15920550e-10] [ 4.15929373e-10 3.49323339e-10 3.15920550e-10] [-4.15929373e-10 -3.49323339e-10 3.15920550e-10] [-3.49323339e-10 -4.15929373e-10 -3.15920550e-10] [ 3.49323339e-10 4.15929373e-10 -3.15920550e-10] [-4.15929373e-10 3.49323339e-10 -3.15920550e-10] [ 4.15929373e-10 -3.49323339e-10 -3.15920550e-10]] stress = [ 2.15060288e-11 2.15060288e-11 -3.75326656e-12 1.46900188e-27 -2.68580712e-32 2.75980721e-47] energy per atom = -3.600758177150001 =============================================== ==== 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 15:52:25 -56.620748 1.804365 BFGS: 1 15:52:25 -56.592846 5.025648 BFGS: 2 15:52:25 -56.769653 1.302323 BFGS: 3 15:52:26 -56.832627 1.110691 BFGS: 4 15:52:26 -56.509760 5.824560 BFGS: 5 15:52:26 -56.956627 0.388086 BFGS: 6 15:52:27 -56.989326 0.509507 BFGS: 7 15:52:27 -57.076695 0.270027 BFGS: 8 15:52:27 -57.088556 0.278596 BFGS: 9 15:52:27 -57.102429 0.272955 BFGS: 10 15:52:27 -57.128667 0.333456 BFGS: 11 15:52:27 -57.163162 0.451972 BFGS: 12 15:52:27 -57.200130 0.535517 BFGS: 13 15:52:27 -57.240028 0.582123 BFGS: 14 15:52:27 -57.282000 0.614629 BFGS: 15 15:52:28 -57.325536 0.631053 BFGS: 16 15:52:28 -57.370061 0.637554 BFGS: 17 15:52:28 -57.415625 0.634044 BFGS: 18 15:52:28 -57.461229 0.622737 BFGS: 19 15:52:28 -57.507207 0.603462 BFGS: 20 15:52:29 -57.552204 0.577609 BFGS: 21 15:52:29 -57.595768 0.544064 BFGS: 22 15:52:29 -57.639153 0.503817 BFGS: 23 15:52:30 -57.679047 0.456637 BFGS: 24 15:52:30 -57.716097 0.401927 BFGS: 25 15:52:30 -57.749514 0.341773 BFGS: 26 15:52:31 -57.778709 0.279714 BFGS: 27 15:52:31 -57.802414 0.225224 BFGS: 28 15:52:31 -57.822985 0.243144 BFGS: 29 15:52:32 -57.840669 0.241857 BFGS: 30 15:52:32 -57.850333 0.197784 BFGS: 31 15:52:32 -57.857485 0.125206 BFGS: 32 15:52:32 -57.862379 0.143714 BFGS: 33 15:52:33 -57.874381 0.394887 BFGS: 34 15:52:33 -57.902807 0.903846 BFGS: 35 15:52:33 -57.932221 1.256669 BFGS: 36 15:52:33 -57.962669 1.453395 BFGS: 37 15:52:33 -57.994269 1.562845 BFGS: 38 15:52:33 -58.024625 1.574445 BFGS: 39 15:52:34 -58.053057 1.569770 BFGS: 40 15:52:34 -58.081450 1.441793 BFGS: 41 15:52:34 -58.108826 1.516204 BFGS: 42 15:52:34 -58.136684 1.073457 BFGS: 43 15:52:34 -58.162177 1.314492 BFGS: 44 15:52:35 -58.186919 1.146145 BFGS: 45 15:52:35 -58.215477 1.059997 BFGS: 46 15:52:36 -58.243453 0.814824 BFGS: 47 15:52:36 -58.401657 0.649297 BFGS: 48 15:52:36 -58.424262 1.178174 BFGS: 49 15:52:36 -58.455792 0.452917 BFGS: 50 15:52:36 -58.480580 0.606388 BFGS: 51 15:52:37 -58.512503 0.415338 BFGS: 52 15:52:37 -58.540724 0.354606 BFGS: 53 15:52:37 -58.452601 0.164894 BFGS: 54 15:52:37 -58.471839 0.501871 BFGS: 55 15:52:37 -58.476028 0.276799 BFGS: 56 15:52:38 -58.483184 0.208854 BFGS: 57 15:52:38 -58.488327 0.166234 BFGS: 58 15:52:38 -58.493246 0.139740 BFGS: 59 15:52:39 -58.504908 0.125503 BFGS: 60 15:52:39 -58.514173 0.183495 BFGS: 61 15:52:39 -58.517566 0.226480 BFGS: 62 15:52:39 -58.523647 0.203074 BFGS: 63 15:52:39 -58.527175 0.103902 BFGS: 64 15:52:40 -58.527818 0.074289 BFGS: 65 15:52:40 -58.528186 0.039614 BFGS: 66 15:52:40 -58.528912 0.057831 BFGS: 67 15:52:41 -58.529713 0.032248 BFGS: 68 15:52:41 -58.530190 0.029642 BFGS: 69 15:52:41 -58.530280 0.021759 BFGS: 70 15:52:42 -58.530309 0.019482 BFGS: 71 15:52:42 -58.530354 0.018636 BFGS: 72 15:52:42 -58.530434 0.018947 BFGS: 73 15:52:43 -58.530562 0.022088 BFGS: 74 15:52:43 -58.530718 0.021908 BFGS: 75 15:52:43 -58.530832 0.019064 BFGS: 76 15:52:43 -58.530875 0.018748 BFGS: 77 15:52:44 -58.530896 0.018006 BFGS: 78 15:52:44 -58.530936 0.022176 BFGS: 79 15:52:44 -58.531041 0.037417 BFGS: 80 15:52:44 -58.531339 0.063569 BFGS: 81 15:52:44 -58.532053 0.100023 BFGS: 82 15:52:45 -58.532905 0.123874 BFGS: 83 15:52:45 -58.533883 0.140284 BFGS: 84 15:52:45 -58.534955 0.151947 BFGS: 85 15:52:45 -58.536094 0.160265 BFGS: 86 15:52:45 -58.537283 0.166097 BFGS: 87 15:52:46 -58.538513 0.170044 BFGS: 88 15:52:46 -58.537630 0.172284 BFGS: 89 15:52:46 -58.539128 0.182496 BFGS: 90 15:52:46 -58.540543 0.174855 BFGS: 91 15:52:46 -58.541856 0.177012 BFGS: 92 15:52:47 -58.543280 0.172689 BFGS: 93 15:52:47 -58.543009 0.171703 BFGS: 94 15:52:47 -58.544375 0.172878 BFGS: 95 15:52:47 -58.545726 0.163728 BFGS: 96 15:52:47 -58.547075 0.164386 BFGS: 97 15:52:47 -58.548392 0.153348 BFGS: 98 15:52:48 -58.551849 0.156901 BFGS: 99 15:52:48 -58.555064 0.139866 BFGS: 100 15:52:48 -58.556248 0.132379 BFGS: 101 15:52:48 -58.557369 0.129928 BFGS: 102 15:52:48 -58.558464 0.118445 BFGS: 103 15:52:48 -58.559520 0.109901 BFGS: 104 15:52:49 -58.560276 0.095424 BFGS: 105 15:52:49 -58.562869 0.083689 BFGS: 106 15:52:49 -58.563653 0.059611 BFGS: 107 15:52:49 -58.564453 0.073781 BFGS: 108 15:52:49 -58.564762 0.038782 BFGS: 109 15:52:50 -58.564890 0.032702 BFGS: 110 15:52:50 -58.564980 0.048496 BFGS: 111 15:52:50 -58.565053 0.039612 BFGS: 112 15:52:50 -58.565078 0.025345 BFGS: 113 15:52:51 -58.565045 0.005068 BFGS: 114 15:52:51 -58.565095 0.005735 BFGS: 115 15:52:51 -58.565082 0.004575 BFGS: 116 15:52:51 -58.565030 0.002064 BFGS: 117 15:52:51 -58.565030 0.002964 BFGS: 118 15:52:52 -58.565031 0.000598 BFGS: 119 15:52:52 -58.565031 0.000272 BFGS: 120 15:52:52 -58.565031 0.000365 BFGS: 121 15:52:52 -58.565031 0.000101 BFGS: 122 15:52:52 -58.565031 0.000042 BFGS: 123 15:52:53 -58.565031 0.000005 BFGS: 124 15:52:53 -58.565031 0.000001 BFGS: 125 15:52:53 -58.565031 0.000000 BFGS: 126 15:52:53 -58.565031 0.000000 BFGS: 127 15:52:53 -58.565031 0.000000 Minimization converged after 127 steps. Maximum force component: 1.7795064557500587e-09 eV/Angstrom Maximum stress component: 1.3933157256011142e-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 = [[8.16018415e-02 2.73318697e-01 1.57895498e-01] [9.18398158e-01 7.26681303e-01 6.57895498e-01] [2.26681303e-01 5.81601842e-01 4.07895498e-01] [7.73318697e-01 4.18398158e-01 9.07895498e-01] [4.18398158e-01 7.73318697e-01 9.21045019e-02] [5.81601842e-01 2.26681303e-01 5.92104502e-01] [2.73318697e-01 8.16018415e-02 8.42104502e-01] [7.26681303e-01 9.18398158e-01 3.42104502e-01] [1.76277768e-01 1.22844316e-01 2.49443429e-01] [8.23722232e-01 8.77155684e-01 7.49443429e-01] [3.77155684e-01 6.76277768e-01 4.99443429e-01] [6.22844316e-01 3.23722232e-01 9.99443429e-01] [3.23722232e-01 6.22844316e-01 5.56571325e-04] [6.76277768e-01 3.77155684e-01 5.00556571e-01] [1.22844316e-01 1.76277768e-01 7.50556571e-01] [8.77155684e-01 8.23722232e-01 2.50556571e-01]] cellpar = Cell([[3.4665316331860088, -9.076898552656308e-36, -1.3875403343151317e-36], [8.53686182204902e-37, 3.466531633186022, 2.0893530821427655e-17], [-7.209541830045368e-36, 3.8596057073526975e-17, 8.287324189939158]]) forces = [[ 5.71743252e-10 -1.56776579e-09 -7.12280156e-10] [-5.71743252e-10 1.56776579e-09 -7.12280156e-10] [ 1.56776579e-09 5.71743252e-10 -7.12280156e-10] [-1.56776579e-09 -5.71743252e-10 -7.12280156e-10] [-5.71743252e-10 -1.56776579e-09 7.12280156e-10] [ 5.71743252e-10 1.56776579e-09 7.12280156e-10] [-1.56776579e-09 5.71743252e-10 7.12280156e-10] [ 1.56776579e-09 -5.71743252e-10 7.12280156e-10] [-1.77950646e-09 5.77026969e-10 -6.46781461e-10] [ 1.77950646e-09 -5.77026969e-10 -6.46781461e-10] [-5.77026969e-10 -1.77950646e-09 -6.46781461e-10] [ 5.77026969e-10 1.77950646e-09 -6.46781461e-10] [ 1.77950646e-09 5.77026969e-10 6.46781461e-10] [-1.77950646e-09 -5.77026969e-10 6.46781461e-10] [ 5.77026969e-10 -1.77950646e-09 6.46781461e-10] [-5.77026969e-10 1.77950646e-09 6.46781461e-10]] stress = [-1.39331573e-10 -1.39331573e-10 -4.10449145e-11 -4.55690091e-27 8.28643332e-47 4.82553564e-63] energy per atom = -3.606773635844376 =============================================== ==== 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 15:52:56 -56.724944 1.841005 BFGS: 1 15:52:56 -56.278501 5.934474 BFGS: 2 15:52:56 -56.834014 1.148411 BFGS: 3 15:52:56 -56.868827 0.404216 BFGS: 4 15:52:56 -56.905176 1.242835 BFGS: 5 15:52:57 -56.979466 1.579343 BFGS: 6 15:52:57 -57.038788 0.710874 BFGS: 7 15:52:57 -57.086228 0.479060 BFGS: 8 15:52:57 -57.135374 0.421873 BFGS: 9 15:52:58 -57.176532 0.577501 BFGS: 10 15:52:58 -57.210010 0.613745 BFGS: 11 15:52:58 -57.233809 0.516220 BFGS: 12 15:52:58 -57.251643 0.388068 BFGS: 13 15:52:58 -57.265127 0.396808 BFGS: 14 15:52:59 -57.279945 0.398316 BFGS: 15 15:52:59 -57.291283 0.424648 BFGS: 16 15:52:59 -57.303723 0.406328 BFGS: 17 15:52:59 -57.315741 0.423964 BFGS: 18 15:53:00 -57.257398 0.405131 BFGS: 19 15:53:00 -57.287173 0.396214 BFGS: 20 15:53:00 -57.308613 0.378277 BFGS: 21 15:53:00 -57.327984 0.369667 BFGS: 22 15:53:01 -57.350483 0.359378 BFGS: 23 15:53:01 -57.372405 0.352223 BFGS: 24 15:53:01 -57.392744 0.344316 BFGS: 25 15:53:01 -57.412702 0.337313 BFGS: 26 15:53:01 -57.432409 0.330089 BFGS: 27 15:53:02 -57.455702 0.324438 BFGS: 28 15:53:02 -57.477068 0.318292 BFGS: 29 15:53:02 -57.497348 0.311461 BFGS: 30 15:53:02 -57.516996 0.302612 BFGS: 31 15:53:02 -57.536592 0.295983 BFGS: 32 15:53:03 -57.557180 0.286111 BFGS: 33 15:53:03 -57.576327 0.276512 BFGS: 34 15:53:03 -57.595138 0.267499 BFGS: 35 15:53:03 -57.613574 0.259158 BFGS: 36 15:53:03 -57.633019 0.249470 BFGS: 37 15:53:03 -57.650537 0.232012 BFGS: 38 15:53:04 -57.665500 0.206029 BFGS: 39 15:53:04 -57.678822 0.192164 BFGS: 40 15:53:04 -57.690942 0.166667 BFGS: 41 15:53:04 -57.701779 0.151263 BFGS: 42 15:53:04 -57.711170 0.137087 BFGS: 43 15:53:05 -57.722666 0.124697 BFGS: 44 15:53:05 -57.728069 0.109354 BFGS: 45 15:53:05 -57.731870 0.127008 BFGS: 46 15:53:05 -57.733031 0.155668 BFGS: 47 15:53:05 -57.733560 0.168767 BFGS: 48 15:53:06 -57.737640 0.271528 BFGS: 49 15:53:06 -57.739893 0.332276 BFGS: 50 15:53:06 -57.742724 0.366398 BFGS: 51 15:53:06 -57.742984 0.352430 BFGS: 52 15:53:07 -57.744428 0.325509 BFGS: 53 15:53:07 -57.748843 0.507730 BFGS: 54 15:53:07 -57.755586 0.591203 BFGS: 55 15:53:07 -57.765007 0.569147 BFGS: 56 15:53:07 -57.775319 0.446533 BFGS: 57 15:53:08 -57.785113 0.296686 BFGS: 58 15:53:08 -57.796307 0.320483 BFGS: 59 15:53:08 -57.808401 0.335412 BFGS: 60 15:53:08 -57.820570 0.649155 BFGS: 61 15:53:08 -57.828777 0.458788 BFGS: 62 15:53:08 -57.831529 0.543294 BFGS: 63 15:53:09 -57.834218 0.237824 BFGS: 64 15:53:09 -57.835523 0.277314 BFGS: 65 15:53:09 -57.836110 0.204081 BFGS: 66 15:53:09 -57.836659 0.203372 BFGS: 67 15:53:09 -57.837013 0.200639 BFGS: 68 15:53:10 -57.838313 0.189574 BFGS: 69 15:53:10 -57.840626 0.203168 BFGS: 70 15:53:10 -57.844989 0.273468 BFGS: 71 15:53:10 -57.850791 0.306897 BFGS: 72 15:53:10 -57.857865 0.350093 BFGS: 73 15:53:10 -57.866176 0.373336 BFGS: 74 15:53:11 -57.875559 0.402865 BFGS: 75 15:53:11 -57.887458 0.411737 BFGS: 76 15:53:11 -57.896542 0.433809 BFGS: 77 15:53:11 -57.906963 0.426107 BFGS: 78 15:53:11 -57.915754 0.427625 BFGS: 79 15:53:11 -57.926127 0.413196 BFGS: 80 15:53:11 -57.935202 0.404080 BFGS: 81 15:53:12 -57.943582 0.388356 BFGS: 82 15:53:12 -57.952105 0.363211 BFGS: 83 15:53:12 -57.959585 0.334793 BFGS: 84 15:53:12 -57.967761 0.320195 BFGS: 85 15:53:12 -57.973489 0.281415 BFGS: 86 15:53:13 -57.979238 0.270359 BFGS: 87 15:53:13 -57.982537 0.223041 BFGS: 88 15:53:13 -57.985276 0.220620 BFGS: 89 15:53:13 -57.986273 0.188375 BFGS: 90 15:53:14 -57.986422 0.188911 BFGS: 91 15:53:14 -57.986708 0.187823 BFGS: 92 15:53:14 -57.986835 0.186594 BFGS: 93 15:53:14 -57.987275 0.184969 BFGS: 94 15:53:14 -57.987945 0.185728 BFGS: 95 15:53:15 -57.989367 0.265216 BFGS: 96 15:53:15 -57.993191 0.401034 BFGS: 97 15:53:15 -57.997220 0.519782 BFGS: 98 15:53:15 -58.001390 0.494226 BFGS: 99 15:53:15 -58.005310 0.314292 BFGS: 100 15:53:16 -58.007276 0.171001 BFGS: 101 15:53:16 -58.007507 0.160008 BFGS: 102 15:53:16 -58.007608 0.150956 BFGS: 103 15:53:16 -58.007629 0.149481 BFGS: 104 15:53:16 -58.007659 0.147307 BFGS: 105 15:53:17 -58.007666 0.146981 BFGS: 106 15:53:17 -58.007700 0.145762 BFGS: 107 15:53:17 -58.007748 0.144380 BFGS: 108 15:53:17 -58.007869 0.141680 BFGS: 109 15:53:18 -58.008133 0.137377 BFGS: 110 15:53:18 -58.008781 0.145916 BFGS: 111 15:53:18 -58.010340 0.216177 BFGS: 112 15:53:18 -58.014118 0.302062 BFGS: 113 15:53:18 -58.021682 0.338912 BFGS: 114 15:53:19 -58.031688 0.345344 BFGS: 115 15:53:19 -58.037483 0.347220 BFGS: 116 15:53:19 -58.042247 0.344063 BFGS: 117 15:53:19 -58.045882 0.346133 BFGS: 118 15:53:20 -58.049992 0.331126 BFGS: 119 15:53:20 -58.054747 0.355697 BFGS: 120 15:53:20 -58.056988 0.271341 BFGS: 121 15:53:20 -58.060879 0.344756 BFGS: 122 15:53:20 -58.063113 0.226062 BFGS: 123 15:53:20 -58.066348 0.178353 BFGS: 124 15:53:20 -58.073253 0.118355 BFGS: 125 15:53:21 -58.075532 0.108876 BFGS: 126 15:53:21 -58.077841 0.102343 BFGS: 127 15:53:21 -58.079942 0.159122 BFGS: 128 15:53:21 -58.082875 0.216897 BFGS: 129 15:53:21 -58.086712 0.269253 BFGS: 130 15:53:21 -58.091195 0.319181 BFGS: 131 15:53:21 -58.093798 0.369750 BFGS: 132 15:53:22 -58.096624 0.408390 BFGS: 133 15:53:22 -58.099730 0.438752 BFGS: 134 15:53:22 -58.102841 0.478829 BFGS: 135 15:53:22 -58.106204 0.512268 BFGS: 136 15:53:22 -58.109783 0.546249 BFGS: 137 15:53:23 -58.113338 0.581468 BFGS: 138 15:53:23 -58.116998 0.616863 BFGS: 139 15:53:23 -58.120800 0.651717 BFGS: 140 15:53:23 -58.123559 0.685092 BFGS: 141 15:53:23 -58.129557 0.719639 BFGS: 142 15:53:23 -58.133316 0.752809 BFGS: 143 15:53:23 -58.137208 0.780435 BFGS: 144 15:53:23 -58.141148 0.809469 BFGS: 145 15:53:23 -58.145224 0.832874 BFGS: 146 15:53:24 -58.149394 0.856459 BFGS: 147 15:53:24 -58.153647 0.874193 BFGS: 148 15:53:24 -58.157990 0.892490 BFGS: 149 15:53:24 -58.162435 0.904414 BFGS: 150 15:53:24 -58.165669 0.918264 BFGS: 151 15:53:24 -58.169019 0.929224 BFGS: 152 15:53:24 -58.173780 0.941556 BFGS: 153 15:53:24 -58.177190 0.942286 BFGS: 154 15:53:24 -58.182223 0.957191 BFGS: 155 15:53:24 -58.187966 0.960278 BFGS: 156 15:53:25 -58.192868 0.972999 BFGS: 157 15:53:25 -58.197828 0.960734 BFGS: 158 15:53:25 -58.203068 0.981354 BFGS: 159 15:53:25 -58.208260 0.951951 BFGS: 160 15:53:25 -58.213531 0.976170 BFGS: 161 15:53:25 -58.220271 0.951478 BFGS: 162 15:53:25 -58.225701 0.958372 BFGS: 163 15:53:25 -58.231238 0.942522 BFGS: 164 15:53:25 -58.240167 0.939083 BFGS: 165 15:53:26 -58.245578 0.929879 BFGS: 166 15:53:26 -58.251355 0.915652 BFGS: 167 15:53:26 -58.257087 0.905878 BFGS: 168 15:53:26 -58.263108 0.888120 BFGS: 169 15:53:26 -58.271603 0.873675 BFGS: 170 15:53:26 -58.277464 0.866662 BFGS: 171 15:53:26 -58.285951 0.837774 BFGS: 172 15:53:27 -58.291827 0.834733 BFGS: 173 15:53:27 -58.298090 0.800564 BFGS: 174 15:53:27 -58.304287 0.786737 BFGS: 175 15:53:27 -58.310640 0.753915 BFGS: 176 15:53:27 -58.316939 0.733749 BFGS: 177 15:53:27 -58.323221 0.699037 BFGS: 178 15:53:28 -58.329446 0.677636 BFGS: 179 15:53:28 -58.335478 0.637496 BFGS: 180 15:53:28 -58.341335 0.622423 BFGS: 181 15:53:28 -58.346929 0.569220 BFGS: 182 15:53:28 -58.352755 0.571164 BFGS: 183 15:53:29 -58.355654 0.505340 BFGS: 184 15:53:29 -58.360691 0.502198 BFGS: 185 15:53:29 -58.365717 0.462297 BFGS: 186 15:53:29 -58.370392 0.436105 BFGS: 187 15:53:29 -58.372695 0.403176 BFGS: 188 15:53:29 -58.376835 0.382038 BFGS: 189 15:53:30 -58.380922 0.344341 BFGS: 190 15:53:30 -58.384481 0.326970 BFGS: 191 15:53:30 -58.387862 0.284341 BFGS: 192 15:53:30 -58.390871 0.278924 BFGS: 193 15:53:30 -58.393875 0.225764 BFGS: 194 15:53:31 -58.396320 0.234927 BFGS: 195 15:53:31 -58.398604 0.177788 BFGS: 196 15:53:31 -58.400517 0.197678 BFGS: 197 15:53:31 -58.402293 0.139725 BFGS: 198 15:53:31 -58.404299 0.179899 BFGS: 199 15:53:32 -58.405619 0.122331 BFGS: 200 15:53:32 -58.406814 0.143743 BFGS: 201 15:53:32 -58.409766 0.123793 BFGS: 202 15:53:32 -58.411796 0.082724 BFGS: 203 15:53:32 -58.415318 0.106626 BFGS: 204 15:53:32 -58.416500 0.100273 BFGS: 205 15:53:33 -58.419147 0.154347 BFGS: 206 15:53:33 -58.422640 0.028878 BFGS: 207 15:53:33 -58.423363 0.202168 BFGS: 208 15:53:33 -58.423449 0.035106 BFGS: 209 15:53:33 -58.422177 0.041243 BFGS: 210 15:53:34 -58.422484 0.057774 BFGS: 211 15:53:34 -58.422491 0.080901 BFGS: 212 15:53:34 -58.422610 0.122641 BFGS: 213 15:53:34 -58.422920 0.199408 BFGS: 214 15:53:34 -58.423372 0.234004 BFGS: 215 15:53:34 -58.422507 0.266611 BFGS: 216 15:53:34 -58.423514 0.283306 BFGS: 217 15:53:35 -58.424597 0.294316 BFGS: 218 15:53:35 -58.424065 0.300658 BFGS: 219 15:53:35 -58.425086 0.314139 BFGS: 220 15:53:35 -58.426191 0.316287 BFGS: 221 15:53:35 -58.427345 0.317094 BFGS: 222 15:53:35 -58.428534 0.333239 BFGS: 223 15:53:35 -58.429936 0.354397 BFGS: 224 15:53:35 -58.431372 0.379749 BFGS: 225 15:53:35 -58.433037 0.419841 BFGS: 226 15:53:35 -58.435076 0.475853 BFGS: 227 15:53:35 -58.437872 0.578357 BFGS: 228 15:53:35 -58.441564 0.537164 BFGS: 229 15:53:35 -58.442415 0.176326 BFGS: 230 15:53:35 -58.442802 0.201139 BFGS: 231 15:53:36 -58.443886 0.168112 BFGS: 232 15:53:36 -58.444560 0.142221 BFGS: 233 15:53:36 -58.445582 0.127864 BFGS: 234 15:53:36 -58.446510 0.117250 BFGS: 235 15:53:36 -58.447109 0.106310 BFGS: 236 15:53:36 -58.447555 0.119804 BFGS: 237 15:53:36 -58.447980 0.111395 BFGS: 238 15:53:36 -58.448220 0.130301 BFGS: 239 15:53:36 -58.449038 0.136836 BFGS: 240 15:53:36 -58.450318 0.196999 BFGS: 241 15:53:36 -58.453105 0.109707 BFGS: 242 15:53:36 -58.455428 0.227003 BFGS: 243 15:53:36 -58.460840 0.181103 BFGS: 244 15:53:36 -58.462653 0.192460 BFGS: 245 15:53:36 -58.466844 0.096627 BFGS: 246 15:53:36 -58.467729 0.106514 BFGS: 247 15:53:36 -58.468502 0.025818 BFGS: 248 15:53:36 -58.468729 0.061298 BFGS: 249 15:53:36 -58.468762 0.012049 BFGS: 250 15:53:36 -58.468773 0.005245 BFGS: 251 15:53:36 -58.468774 0.001077 BFGS: 252 15:53:37 -58.468779 0.000603 BFGS: 253 15:53:37 -58.468784 0.001021 BFGS: 254 15:53:37 -58.468784 0.000972 BFGS: 255 15:53:37 -58.468784 0.000855 BFGS: 256 15:53:37 -58.468784 0.000552 BFGS: 257 15:53:37 -58.468783 0.000174 BFGS: 258 15:53:37 -58.468783 0.000020 BFGS: 259 15:53:37 -58.468783 0.000011 BFGS: 260 15:53:37 -58.468783 0.000002 BFGS: 261 15:53:37 -58.468783 0.000000 BFGS: 262 15:53:37 -58.468783 0.000000 BFGS: 263 15:53:37 -58.468783 0.000000 BFGS: 264 15:53:37 -58.468783 0.000000 Minimization converged after 264 steps. Maximum force component: 9.936773753971964e-10 eV/Angstrom Maximum stress component: 3.90563994578533e-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 = [[0.78623746 0.41528929 0.91616916] [0.21376254 0.58471071 0.41616916] [0.08471071 0.28623746 0.16616916] [0.91528929 0.71376254 0.66616916] [0.71376254 0.91528929 0.33383084] [0.28623746 0.08471071 0.83383084] [0.41528929 0.78623746 0.08383084] [0.58471071 0.21376254 0.58383084] [0.16661572 0.12939136 0.25574388] [0.83338428 0.87060864 0.75574388] [0.37060864 0.66661572 0.50574388] [0.62939136 0.33338428 0.00574388] [0.33338428 0.62939136 0.99425612] [0.66661572 0.37060864 0.49425612] [0.12939136 0.16661572 0.74425612] [0.87060864 0.83338428 0.24425612]] cellpar = Cell([[3.484927196317344, -7.582504800728805e-36, -3.146126717147552e-36], [1.3316368129883009e-36, 3.4849271963173454, 6.891521454954198e-17], [8.368099617228474e-37, 2.471501641121935e-16, 8.42814313608405]]) forces = [[ 2.78804684e-10 1.42143059e-10 -2.64008120e-10] [-2.78804684e-10 -1.42143059e-10 -2.64008120e-10] [-1.42143059e-10 2.78804684e-10 -2.64008120e-10] [ 1.42143059e-10 -2.78804684e-10 -2.64008120e-10] [-2.78804684e-10 1.42143059e-10 2.64008120e-10] [ 2.78804684e-10 -1.42143059e-10 2.64008120e-10] [ 1.42143059e-10 2.78804684e-10 2.64008120e-10] [-1.42143059e-10 -2.78804684e-10 2.64008120e-10] [ 9.93677375e-10 6.61354702e-10 4.84511888e-10] [-9.93677375e-10 -6.61354702e-10 4.84511888e-10] [-6.61354702e-10 9.93677375e-10 4.84511888e-10] [ 6.61354702e-10 -9.93677375e-10 4.84511888e-10] [-9.93677375e-10 6.61354702e-10 -4.84511888e-10] [ 9.93677375e-10 -6.61354702e-10 -4.84511888e-10] [ 6.61354702e-10 9.93677375e-10 -4.84511888e-10] [-6.61354702e-10 -9.93677375e-10 -4.84511888e-10]] stress = [-3.90563995e-11 -3.90563995e-11 -2.10482519e-11 3.01332069e-27 -8.34545318e-48 1.49963106e-63] energy per atom = -3.6007581771504125 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0