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 11:04:30 -56.392831 1.919073 BFGS: 1 11:04:30 -56.096203 5.795111 BFGS: 2 11:04:30 -56.526183 1.395629 BFGS: 3 11:04:30 -56.581581 0.773819 BFGS: 4 11:04:30 -56.575707 3.778479 BFGS: 5 11:04:30 -56.654163 0.547505 BFGS: 6 11:04:30 -56.691168 0.392363 BFGS: 7 11:04:30 -56.765717 0.364036 BFGS: 8 11:04:30 -56.807660 0.400984 BFGS: 9 11:04:31 -56.849438 0.418684 BFGS: 10 11:04:31 -56.889253 0.397304 BFGS: 11 11:04:31 -56.921790 0.373580 BFGS: 12 11:04:31 -56.939831 0.358079 BFGS: 13 11:04:31 -56.951639 0.350444 BFGS: 14 11:04:31 -56.964185 0.349543 BFGS: 15 11:04:31 -56.978713 0.347625 BFGS: 16 11:04:31 -56.995024 0.346423 BFGS: 17 11:04:31 -57.012804 0.343597 BFGS: 18 11:04:31 -57.031665 0.341398 BFGS: 19 11:04:31 -57.053882 0.338559 BFGS: 20 11:04:31 -57.074280 0.336993 BFGS: 21 11:04:32 -57.095686 0.343841 BFGS: 22 11:04:32 -57.117154 0.351928 BFGS: 23 11:04:32 -57.139415 0.355733 BFGS: 24 11:04:32 -57.163119 0.362560 BFGS: 25 11:04:32 -57.187941 0.364539 BFGS: 26 11:04:32 -57.210814 0.369928 BFGS: 27 11:04:32 -57.234370 0.371400 BFGS: 28 11:04:32 -57.259835 0.375073 BFGS: 29 11:04:32 -57.284154 0.376611 BFGS: 30 11:04:32 -57.308211 0.378660 BFGS: 31 11:04:32 -57.333091 0.374696 BFGS: 32 11:04:32 -57.359378 0.378536 BFGS: 33 11:04:32 -57.383769 0.378520 BFGS: 34 11:04:32 -57.408168 0.379218 BFGS: 35 11:04:32 -57.433956 0.378775 BFGS: 36 11:04:32 -57.458598 0.378384 BFGS: 37 11:04:32 -57.483365 0.377388 BFGS: 38 11:04:33 -57.508295 0.376097 BFGS: 39 11:04:33 -57.534739 0.374302 BFGS: 40 11:04:33 -57.560732 0.372783 BFGS: 41 11:04:33 -57.586260 0.370390 BFGS: 42 11:04:33 -57.611294 0.367825 BFGS: 43 11:04:33 -57.636532 0.364858 BFGS: 44 11:04:33 -57.661736 0.360190 BFGS: 45 11:04:33 -57.686798 0.354967 BFGS: 46 11:04:33 -57.712262 0.349699 BFGS: 47 11:04:33 -57.739010 0.344444 BFGS: 48 11:04:33 -57.764226 0.338330 BFGS: 49 11:04:33 -57.790649 0.332079 BFGS: 50 11:04:33 -57.815281 0.318607 BFGS: 51 11:04:33 -57.845761 0.341329 BFGS: 52 11:04:33 -57.873982 0.338495 BFGS: 53 11:04:33 -57.905768 0.334293 BFGS: 54 11:04:34 -57.939060 0.325860 BFGS: 55 11:04:34 -57.974675 0.311621 BFGS: 56 11:04:34 -57.991676 0.283970 BFGS: 57 11:04:34 -58.034418 0.211627 BFGS: 58 11:04:34 -58.075232 0.264113 BFGS: 59 11:04:34 -58.027316 0.574392 BFGS: 60 11:04:34 -58.091710 0.202607 BFGS: 61 11:04:34 -58.097094 0.168809 BFGS: 62 11:04:34 -58.107292 0.150304 BFGS: 63 11:04:34 -58.110362 0.162007 BFGS: 64 11:04:34 -58.112898 0.166953 BFGS: 65 11:04:34 -58.117680 0.160701 BFGS: 66 11:04:34 -58.125704 0.279386 BFGS: 67 11:04:35 -58.134287 0.338875 BFGS: 68 11:04:35 -58.142174 0.359587 BFGS: 69 11:04:35 -58.150830 0.369134 BFGS: 70 11:04:35 -58.160660 0.365633 BFGS: 71 11:04:35 -58.170782 0.352926 BFGS: 72 11:04:35 -58.181730 0.332917 BFGS: 73 11:04:35 -58.192002 0.306973 BFGS: 74 11:04:35 -58.202610 0.275647 BFGS: 75 11:04:35 -58.212345 0.240210 BFGS: 76 11:04:35 -58.221742 0.202291 BFGS: 77 11:04:35 -58.239237 0.169476 BFGS: 78 11:04:35 -58.249075 0.154093 BFGS: 79 11:04:35 -58.256589 0.138026 BFGS: 80 11:04:35 -58.263341 0.120726 BFGS: 81 11:04:35 -58.270527 0.101984 BFGS: 82 11:04:36 -58.275823 0.090113 BFGS: 83 11:04:36 -58.279394 0.079992 BFGS: 84 11:04:36 -58.281648 0.065741 BFGS: 85 11:04:36 -58.285526 0.061450 BFGS: 86 11:04:36 -58.289464 0.086352 BFGS: 87 11:04:36 -58.291635 0.134762 BFGS: 88 11:04:36 -58.294095 0.193745 BFGS: 89 11:04:36 -58.292699 0.254988 BFGS: 90 11:04:36 -58.296443 0.312750 BFGS: 91 11:04:36 -58.297709 0.359506 BFGS: 92 11:04:36 -58.300426 0.387690 BFGS: 93 11:04:36 -58.303781 0.384356 BFGS: 94 11:04:36 -58.308308 0.339849 BFGS: 95 11:04:36 -58.326444 0.267794 BFGS: 96 11:04:36 -58.331027 0.311308 BFGS: 97 11:04:36 -58.333756 0.160258 BFGS: 98 11:04:37 -58.334955 0.064977 BFGS: 99 11:04:37 -58.335887 0.052501 BFGS: 100 11:04:37 -58.337808 0.056381 BFGS: 101 11:04:37 -58.339422 0.124697 BFGS: 102 11:04:37 -58.327607 0.277263 BFGS: 103 11:04:37 -58.330847 0.312343 BFGS: 104 11:04:37 -58.349348 0.266208 BFGS: 105 11:04:37 -58.353119 0.266998 BFGS: 106 11:04:37 -58.361247 0.206294 BFGS: 107 11:04:37 -58.365888 0.171519 BFGS: 108 11:04:37 -58.369733 0.077408 BFGS: 109 11:04:37 -58.376435 0.173573 BFGS: 110 11:04:37 -58.359421 0.112816 BFGS: 111 11:04:37 -58.360653 0.075356 BFGS: 112 11:04:37 -58.362018 0.087279 BFGS: 113 11:04:37 -58.363121 0.068962 BFGS: 114 11:04:38 -58.366175 0.098807 BFGS: 115 11:04:38 -58.369829 0.347874 BFGS: 116 11:04:38 -58.402815 0.418588 BFGS: 117 11:04:38 -58.409624 0.213502 BFGS: 118 11:04:38 -58.418657 0.773037 BFGS: 119 11:04:38 -58.432276 0.588079 BFGS: 120 11:04:38 -58.450607 0.132435 BFGS: 121 11:04:38 -58.456191 0.714226 BFGS: 122 11:04:38 -58.462412 0.133822 BFGS: 123 11:04:38 -58.464073 0.149993 BFGS: 124 11:04:38 -58.465581 0.156534 BFGS: 125 11:04:38 -58.466961 0.166218 BFGS: 126 11:04:38 -58.368385 0.251144 BFGS: 127 11:04:38 -58.371452 0.123903 BFGS: 128 11:04:38 -58.372979 0.123399 BFGS: 129 11:04:38 -58.374314 0.094739 BFGS: 130 11:04:39 -58.375246 0.073473 BFGS: 131 11:04:39 -58.375752 0.066114 BFGS: 132 11:04:39 -58.378035 0.133947 BFGS: 133 11:04:39 -58.380044 0.268471 BFGS: 134 11:04:39 -58.382484 0.334524 BFGS: 135 11:04:39 -58.386145 0.406479 BFGS: 136 11:04:39 -58.391862 0.500818 BFGS: 137 11:04:39 -58.399215 0.660816 BFGS: 138 11:04:39 -58.411765 0.926767 BFGS: 139 11:04:39 -58.421292 0.639659 BFGS: 140 11:04:39 -58.429232 0.197485 BFGS: 141 11:04:39 -58.438712 0.399415 BFGS: 142 11:04:39 -58.445709 0.458474 BFGS: 143 11:04:39 -58.450541 0.121685 BFGS: 144 11:04:39 -58.452275 0.172555 BFGS: 145 11:04:40 -58.453203 0.158791 BFGS: 146 11:04:40 -58.455444 0.166165 BFGS: 147 11:04:40 -58.456440 0.109095 BFGS: 148 11:04:40 -58.457121 0.097789 BFGS: 149 11:04:40 -58.457374 0.063502 BFGS: 150 11:04:40 -58.457428 0.064103 BFGS: 151 11:04:40 -58.457472 0.049811 BFGS: 152 11:04:40 -58.457712 0.054460 BFGS: 153 11:04:40 -58.457782 0.019230 BFGS: 154 11:04:40 -58.457873 0.024595 BFGS: 155 11:04:40 -58.458032 0.012499 BFGS: 156 11:04:40 -58.458455 0.013720 BFGS: 157 11:04:40 -58.461561 0.021133 BFGS: 158 11:04:40 -58.462742 0.023749 BFGS: 159 11:04:40 -58.465978 0.021454 BFGS: 160 11:04:40 -58.468826 0.022733 BFGS: 161 11:04:40 -58.469664 0.066329 BFGS: 162 11:04:41 -58.470194 0.015988 BFGS: 163 11:04:41 -58.468446 0.030534 BFGS: 164 11:04:41 -58.468774 0.012358 BFGS: 165 11:04:41 -58.468788 0.012808 BFGS: 166 11:04:41 -58.468786 0.004073 BFGS: 167 11:04:41 -58.468784 0.002491 BFGS: 168 11:04:41 -58.468783 0.000757 BFGS: 169 11:04:41 -58.468783 0.000213 BFGS: 170 11:04:41 -58.468783 0.000027 BFGS: 171 11:04:41 -58.468783 0.000009 BFGS: 172 11:04:41 -58.468783 0.000003 BFGS: 173 11:04:41 -58.468783 0.000001 BFGS: 174 11:04:41 -58.468783 0.000000 BFGS: 175 11:04:41 -58.468783 0.000000 BFGS: 176 11:04:41 -58.468783 0.000000 BFGS: 177 11:04:41 -58.468783 0.000000 Minimization converged after 177 steps. Maximum force component: 4.159444585798872e-10 eV/Angstrom Maximum stress component: 2.1518790556148245e-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([[3.484927196522719, 1.3949484233283462e-35, -4.8137461521610334e-37], [1.1595139363764949e-35, 3.4849271965227184, 8.227073024674527e-18], [6.838901358613863e-37, 3.3995182636205965e-17, 8.428143135271904]]) forces = [[ 2.08824767e-10 2.40954932e-10 -4.11037642e-10] [-2.08824767e-10 -2.40954932e-10 -4.11037642e-10] [-2.40954932e-10 2.08824767e-10 -4.11037642e-10] [ 2.40954932e-10 -2.08824767e-10 -4.11037642e-10] [-2.08824767e-10 2.40954932e-10 4.11037642e-10] [ 2.08824767e-10 -2.40954932e-10 4.11037642e-10] [ 2.40954932e-10 2.08824767e-10 4.11037642e-10] [-2.40954932e-10 -2.08824767e-10 4.11037642e-10] [ 3.49248603e-10 -4.15944459e-10 3.15858860e-10] [-3.49248603e-10 4.15944459e-10 3.15858860e-10] [ 4.15944459e-10 3.49248603e-10 3.15858860e-10] [-4.15944459e-10 -3.49248603e-10 3.15858860e-10] [-3.49248603e-10 -4.15944459e-10 -3.15858860e-10] [ 3.49248603e-10 4.15944459e-10 -3.15858860e-10] [-4.15944459e-10 3.49248603e-10 -3.15858860e-10] [ 4.15944459e-10 -3.49248603e-10 -3.15858860e-10]] stress = [ 2.15187906e-11 2.15187906e-11 -3.73275853e-12 1.53436548e-28 -3.51769260e-48 1.89832779e-63] energy per atom = -3.6007581771500132 =============================================== ==== 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 11:04:43 -56.620748 1.804365 BFGS: 1 11:04:43 -56.592846 5.025648 BFGS: 2 11:04:43 -56.769653 1.302323 BFGS: 3 11:04:43 -56.832627 1.110691 BFGS: 4 11:04:43 -56.509760 5.824560 BFGS: 5 11:04:43 -56.956627 0.388086 BFGS: 6 11:04:43 -56.989326 0.509507 BFGS: 7 11:04:43 -57.076695 0.270027 BFGS: 8 11:04:43 -57.088556 0.278596 BFGS: 9 11:04:43 -57.102429 0.272955 BFGS: 10 11:04:43 -57.128667 0.333456 BFGS: 11 11:04:43 -57.163162 0.451972 BFGS: 12 11:04:43 -57.200130 0.535517 BFGS: 13 11:04:43 -57.240028 0.582123 BFGS: 14 11:04:43 -57.282000 0.614629 BFGS: 15 11:04:43 -57.325536 0.631053 BFGS: 16 11:04:43 -57.370061 0.637554 BFGS: 17 11:04:43 -57.415625 0.634044 BFGS: 18 11:04:43 -57.461229 0.622737 BFGS: 19 11:04:44 -57.507207 0.603462 BFGS: 20 11:04:44 -57.552204 0.577609 BFGS: 21 11:04:44 -57.595768 0.544064 BFGS: 22 11:04:44 -57.639153 0.503817 BFGS: 23 11:04:44 -57.679047 0.456637 BFGS: 24 11:04:44 -57.716097 0.401927 BFGS: 25 11:04:44 -57.749514 0.341773 BFGS: 26 11:04:44 -57.778709 0.279714 BFGS: 27 11:04:44 -57.802414 0.225224 BFGS: 28 11:04:44 -57.822985 0.243144 BFGS: 29 11:04:44 -57.840669 0.241857 BFGS: 30 11:04:44 -57.850333 0.197784 BFGS: 31 11:04:44 -57.857485 0.125206 BFGS: 32 11:04:45 -57.862379 0.143714 BFGS: 33 11:04:45 -57.874381 0.394887 BFGS: 34 11:04:45 -57.902807 0.903846 BFGS: 35 11:04:45 -57.932221 1.256669 BFGS: 36 11:04:45 -57.962669 1.453395 BFGS: 37 11:04:45 -57.994269 1.562845 BFGS: 38 11:04:45 -58.024625 1.574445 BFGS: 39 11:04:45 -58.053057 1.569770 BFGS: 40 11:04:45 -58.081450 1.441793 BFGS: 41 11:04:45 -58.108826 1.516204 BFGS: 42 11:04:45 -58.136684 1.073457 BFGS: 43 11:04:46 -58.162177 1.314492 BFGS: 44 11:04:46 -58.186919 1.146145 BFGS: 45 11:04:46 -58.215477 1.059997 BFGS: 46 11:04:46 -58.243453 0.814824 BFGS: 47 11:04:46 -58.401657 0.649297 BFGS: 48 11:04:46 -58.424262 1.178174 BFGS: 49 11:04:46 -58.455792 0.452917 BFGS: 50 11:04:46 -58.480580 0.606388 BFGS: 51 11:04:47 -58.512503 0.415338 BFGS: 52 11:04:47 -58.540724 0.354606 BFGS: 53 11:04:47 -58.452601 0.164894 BFGS: 54 11:04:47 -58.471839 0.501871 BFGS: 55 11:04:47 -58.476028 0.276799 BFGS: 56 11:04:47 -58.483184 0.208854 BFGS: 57 11:04:47 -58.488327 0.166234 BFGS: 58 11:04:48 -58.493246 0.139740 BFGS: 59 11:04:48 -58.504908 0.125503 BFGS: 60 11:04:48 -58.514173 0.183495 BFGS: 61 11:04:48 -58.517566 0.226480 BFGS: 62 11:04:49 -58.523647 0.203074 BFGS: 63 11:04:49 -58.527175 0.103902 BFGS: 64 11:04:49 -58.527818 0.074289 BFGS: 65 11:04:49 -58.528186 0.039614 BFGS: 66 11:04:49 -58.528912 0.057831 BFGS: 67 11:04:49 -58.529713 0.032248 BFGS: 68 11:04:49 -58.530190 0.029642 BFGS: 69 11:04:50 -58.530280 0.021759 BFGS: 70 11:04:50 -58.530309 0.019482 BFGS: 71 11:04:50 -58.530354 0.018636 BFGS: 72 11:04:50 -58.530434 0.018947 BFGS: 73 11:04:50 -58.530562 0.022088 BFGS: 74 11:04:50 -58.530718 0.021908 BFGS: 75 11:04:50 -58.530832 0.019064 BFGS: 76 11:04:50 -58.530875 0.018748 BFGS: 77 11:04:50 -58.530896 0.018006 BFGS: 78 11:04:50 -58.530936 0.022176 BFGS: 79 11:04:50 -58.531041 0.037417 BFGS: 80 11:04:50 -58.531339 0.063569 BFGS: 81 11:04:50 -58.532053 0.100023 BFGS: 82 11:04:50 -58.532905 0.123874 BFGS: 83 11:04:50 -58.533883 0.140284 BFGS: 84 11:04:50 -58.534955 0.151947 BFGS: 85 11:04:51 -58.536094 0.160265 BFGS: 86 11:04:51 -58.537283 0.166097 BFGS: 87 11:04:51 -58.538513 0.170044 BFGS: 88 11:04:51 -58.537630 0.172284 BFGS: 89 11:04:51 -58.539128 0.182496 BFGS: 90 11:04:51 -58.540543 0.174855 BFGS: 91 11:04:51 -58.541856 0.177012 BFGS: 92 11:04:51 -58.543280 0.172689 BFGS: 93 11:04:51 -58.543009 0.171703 BFGS: 94 11:04:51 -58.544375 0.172878 BFGS: 95 11:04:51 -58.545726 0.163728 BFGS: 96 11:04:51 -58.547075 0.164386 BFGS: 97 11:04:51 -58.548392 0.153348 BFGS: 98 11:04:51 -58.551849 0.156901 BFGS: 99 11:04:51 -58.555064 0.139866 BFGS: 100 11:04:51 -58.556248 0.132379 BFGS: 101 11:04:52 -58.557369 0.129928 BFGS: 102 11:04:52 -58.558464 0.118445 BFGS: 103 11:04:52 -58.559520 0.109901 BFGS: 104 11:04:52 -58.560276 0.095424 BFGS: 105 11:04:52 -58.562869 0.083689 BFGS: 106 11:04:52 -58.563653 0.059611 BFGS: 107 11:04:52 -58.564453 0.073781 BFGS: 108 11:04:52 -58.564762 0.038782 BFGS: 109 11:04:52 -58.564890 0.032702 BFGS: 110 11:04:52 -58.564980 0.048496 BFGS: 111 11:04:52 -58.565053 0.039612 BFGS: 112 11:04:52 -58.565078 0.025345 BFGS: 113 11:04:52 -58.565045 0.005068 BFGS: 114 11:04:52 -58.565095 0.005735 BFGS: 115 11:04:52 -58.565082 0.004575 BFGS: 116 11:04:52 -58.565030 0.002064 BFGS: 117 11:04:53 -58.565030 0.002964 BFGS: 118 11:04:53 -58.565031 0.000598 BFGS: 119 11:04:53 -58.565031 0.000272 BFGS: 120 11:04:53 -58.565031 0.000365 BFGS: 121 11:04:53 -58.565031 0.000101 BFGS: 122 11:04:53 -58.565031 0.000042 BFGS: 123 11:04:53 -58.565031 0.000005 BFGS: 124 11:04:53 -58.565031 0.000001 BFGS: 125 11:04:53 -58.565031 0.000000 BFGS: 126 11:04:54 -58.565031 0.000000 BFGS: 127 11:04:54 -58.565031 0.000000 Minimization converged after 127 steps. Maximum force component: 1.7791105064770105e-09 eV/Angstrom Maximum stress component: 1.3929273303124606e-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([[3.466531633186027, -1.0345132123815984e-35, 1.0518391857731288e-34], [-3.823087258250043e-37, 3.4665316331860225, 8.407101541497277e-17], [-3.4664297341077497e-38, 1.8486042183678164e-16, 8.287324189939264]]) forces = [[ 5.71620315e-10 -1.56746892e-09 -7.12058680e-10] [-5.71620315e-10 1.56746892e-09 -7.12058680e-10] [ 1.56746892e-09 5.71620315e-10 -7.12058680e-10] [-1.56746892e-09 -5.71620315e-10 -7.12058680e-10] [-5.71620315e-10 -1.56746892e-09 7.12058680e-10] [ 5.71620315e-10 1.56746892e-09 7.12058680e-10] [-1.56746892e-09 5.71620315e-10 7.12058680e-10] [ 1.56746892e-09 -5.71620315e-10 7.12058680e-10] [-1.77911051e-09 5.76957096e-10 -6.46714516e-10] [ 1.77911051e-09 -5.76957096e-10 -6.46714516e-10] [-5.76957096e-10 -1.77911051e-09 -6.46714516e-10] [ 5.76957096e-10 1.77911051e-09 -6.46714516e-10] [ 1.77911051e-09 5.76957096e-10 6.46714516e-10] [-1.77911051e-09 -5.76957096e-10 6.46714516e-10] [ 5.76957096e-10 -1.77911051e-09 6.46714516e-10] [-5.76957096e-10 1.77911051e-09 6.46714516e-10]] stress = [-1.39292733e-10 -1.39292733e-10 -4.10226691e-11 5.71028143e-26 1.09837573e-31 -1.28805633e-46] energy per atom = -3.606773635844369 =============================================== ==== 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 11:04:55 -56.724944 1.841005 BFGS: 1 11:04:55 -56.278501 5.934474 BFGS: 2 11:04:55 -56.834014 1.148411 BFGS: 3 11:04:55 -56.868827 0.404216 BFGS: 4 11:04:55 -56.905176 1.242835 BFGS: 5 11:04:55 -56.979466 1.579343 BFGS: 6 11:04:55 -57.038788 0.710874 BFGS: 7 11:04:55 -57.086228 0.479060 BFGS: 8 11:04:55 -57.135374 0.421873 BFGS: 9 11:04:55 -57.176532 0.577501 BFGS: 10 11:04:55 -57.210010 0.613745 BFGS: 11 11:04:55 -57.233809 0.516220 BFGS: 12 11:04:55 -57.251643 0.388068 BFGS: 13 11:04:55 -57.265127 0.396808 BFGS: 14 11:04:56 -57.279945 0.398316 BFGS: 15 11:04:56 -57.291283 0.424648 BFGS: 16 11:04:56 -57.303723 0.406328 BFGS: 17 11:04:56 -57.315741 0.423964 BFGS: 18 11:04:56 -57.257398 0.405131 BFGS: 19 11:04:56 -57.287173 0.396214 BFGS: 20 11:04:56 -57.308613 0.378277 BFGS: 21 11:04:56 -57.327984 0.369667 BFGS: 22 11:04:56 -57.350483 0.359378 BFGS: 23 11:04:56 -57.372405 0.352223 BFGS: 24 11:04:56 -57.392744 0.344316 BFGS: 25 11:04:56 -57.412702 0.337313 BFGS: 26 11:04:56 -57.432409 0.330089 BFGS: 27 11:04:56 -57.455702 0.324438 BFGS: 28 11:04:56 -57.477068 0.318292 BFGS: 29 11:04:56 -57.497348 0.311461 BFGS: 30 11:04:56 -57.516996 0.302612 BFGS: 31 11:04:56 -57.536592 0.295983 BFGS: 32 11:04:57 -57.557180 0.286111 BFGS: 33 11:04:57 -57.576327 0.276512 BFGS: 34 11:04:57 -57.595138 0.267499 BFGS: 35 11:04:57 -57.613574 0.259158 BFGS: 36 11:04:57 -57.633019 0.249470 BFGS: 37 11:04:57 -57.650537 0.232012 BFGS: 38 11:04:57 -57.665500 0.206029 BFGS: 39 11:04:57 -57.678822 0.192164 BFGS: 40 11:04:57 -57.690942 0.166667 BFGS: 41 11:04:57 -57.701779 0.151263 BFGS: 42 11:04:57 -57.711170 0.137087 BFGS: 43 11:04:57 -57.722666 0.124697 BFGS: 44 11:04:57 -57.728069 0.109354 BFGS: 45 11:04:57 -57.731870 0.127008 BFGS: 46 11:04:57 -57.733031 0.155668 BFGS: 47 11:04:58 -57.733560 0.168767 BFGS: 48 11:04:58 -57.737640 0.271528 BFGS: 49 11:04:58 -57.739893 0.332276 BFGS: 50 11:04:58 -57.742724 0.366398 BFGS: 51 11:04:58 -57.742984 0.352430 BFGS: 52 11:04:58 -57.744428 0.325509 BFGS: 53 11:04:58 -57.748843 0.507730 BFGS: 54 11:04:58 -57.755586 0.591203 BFGS: 55 11:04:58 -57.765007 0.569147 BFGS: 56 11:04:58 -57.775319 0.446533 BFGS: 57 11:04:58 -57.785113 0.296686 BFGS: 58 11:04:58 -57.796307 0.320483 BFGS: 59 11:04:58 -57.808401 0.335412 BFGS: 60 11:04:58 -57.820570 0.649155 BFGS: 61 11:04:58 -57.828777 0.458788 BFGS: 62 11:04:58 -57.831529 0.543294 BFGS: 63 11:04:59 -57.834218 0.237824 BFGS: 64 11:04:59 -57.835523 0.277314 BFGS: 65 11:04:59 -57.836110 0.204081 BFGS: 66 11:04:59 -57.836659 0.203372 BFGS: 67 11:04:59 -57.837013 0.200639 BFGS: 68 11:04:59 -57.838313 0.189574 BFGS: 69 11:04:59 -57.840626 0.203168 BFGS: 70 11:04:59 -57.844989 0.273468 BFGS: 71 11:04:59 -57.850791 0.306897 BFGS: 72 11:04:59 -57.857865 0.350093 BFGS: 73 11:04:59 -57.866176 0.373336 BFGS: 74 11:04:59 -57.875559 0.402865 BFGS: 75 11:04:59 -57.887458 0.411737 BFGS: 76 11:04:59 -57.896542 0.433809 BFGS: 77 11:04:59 -57.906963 0.426107 BFGS: 78 11:04:59 -57.915754 0.427625 BFGS: 79 11:04:59 -57.926127 0.413196 BFGS: 80 11:04:59 -57.935202 0.404080 BFGS: 81 11:05:00 -57.943582 0.388356 BFGS: 82 11:05:00 -57.952105 0.363211 BFGS: 83 11:05:00 -57.959585 0.334793 BFGS: 84 11:05:00 -57.967761 0.320195 BFGS: 85 11:05:00 -57.973489 0.281415 BFGS: 86 11:05:00 -57.979238 0.270359 BFGS: 87 11:05:00 -57.982537 0.223041 BFGS: 88 11:05:00 -57.985276 0.220620 BFGS: 89 11:05:00 -57.986273 0.188375 BFGS: 90 11:05:00 -57.986422 0.188911 BFGS: 91 11:05:00 -57.986708 0.187823 BFGS: 92 11:05:00 -57.986835 0.186594 BFGS: 93 11:05:00 -57.987275 0.184969 BFGS: 94 11:05:00 -57.987945 0.185728 BFGS: 95 11:05:00 -57.989367 0.265216 BFGS: 96 11:05:00 -57.993191 0.401034 BFGS: 97 11:05:01 -57.997220 0.519782 BFGS: 98 11:05:01 -58.001390 0.494226 BFGS: 99 11:05:01 -58.005310 0.314292 BFGS: 100 11:05:01 -58.007276 0.171001 BFGS: 101 11:05:01 -58.007507 0.160008 BFGS: 102 11:05:01 -58.007608 0.150956 BFGS: 103 11:05:01 -58.007629 0.149481 BFGS: 104 11:05:01 -58.007659 0.147307 BFGS: 105 11:05:01 -58.007666 0.146981 BFGS: 106 11:05:01 -58.007700 0.145762 BFGS: 107 11:05:01 -58.007748 0.144380 BFGS: 108 11:05:01 -58.007869 0.141680 BFGS: 109 11:05:01 -58.008133 0.137377 BFGS: 110 11:05:01 -58.008781 0.145916 BFGS: 111 11:05:01 -58.010340 0.216177 BFGS: 112 11:05:02 -58.014118 0.302062 BFGS: 113 11:05:02 -58.021682 0.338913 BFGS: 114 11:05:02 -58.031688 0.345344 BFGS: 115 11:05:02 -58.037483 0.347221 BFGS: 116 11:05:02 -58.042247 0.344063 BFGS: 117 11:05:02 -58.045882 0.346133 BFGS: 118 11:05:02 -58.049992 0.331126 BFGS: 119 11:05:02 -58.054747 0.355699 BFGS: 120 11:05:02 -58.056988 0.271337 BFGS: 121 11:05:02 -58.060879 0.344751 BFGS: 122 11:05:02 -58.063113 0.226063 BFGS: 123 11:05:02 -58.066348 0.178352 BFGS: 124 11:05:02 -58.073253 0.118355 BFGS: 125 11:05:02 -58.075532 0.108876 BFGS: 126 11:05:02 -58.077841 0.102342 BFGS: 127 11:05:02 -58.079942 0.159122 BFGS: 128 11:05:03 -58.082875 0.216897 BFGS: 129 11:05:03 -58.086712 0.269252 BFGS: 130 11:05:03 -58.091195 0.319180 BFGS: 131 11:05:03 -58.093798 0.369750 BFGS: 132 11:05:03 -58.096624 0.408388 BFGS: 133 11:05:03 -58.099730 0.438751 BFGS: 134 11:05:03 -58.102841 0.478828 BFGS: 135 11:05:03 -58.106204 0.512267 BFGS: 136 11:05:03 -58.109783 0.546248 BFGS: 137 11:05:03 -58.113338 0.581467 BFGS: 138 11:05:03 -58.116998 0.616862 BFGS: 139 11:05:03 -58.120800 0.651716 BFGS: 140 11:05:03 -58.123559 0.685092 BFGS: 141 11:05:03 -58.129556 0.719638 BFGS: 142 11:05:03 -58.133316 0.752809 BFGS: 143 11:05:04 -58.137208 0.780435 BFGS: 144 11:05:04 -58.141148 0.809470 BFGS: 145 11:05:04 -58.145224 0.832875 BFGS: 146 11:05:04 -58.149394 0.856461 BFGS: 147 11:05:04 -58.153647 0.874195 BFGS: 148 11:05:04 -58.157990 0.892492 BFGS: 149 11:05:04 -58.162435 0.904416 BFGS: 150 11:05:04 -58.165668 0.918267 BFGS: 151 11:05:04 -58.169019 0.929227 BFGS: 152 11:05:04 -58.173780 0.941559 BFGS: 153 11:05:04 -58.177190 0.942290 BFGS: 154 11:05:04 -58.182223 0.957195 BFGS: 155 11:05:04 -58.187966 0.960282 BFGS: 156 11:05:04 -58.192868 0.973003 BFGS: 157 11:05:04 -58.197828 0.960738 BFGS: 158 11:05:04 -58.203068 0.981358 BFGS: 159 11:05:05 -58.208260 0.951955 BFGS: 160 11:05:05 -58.213531 0.976174 BFGS: 161 11:05:05 -58.220271 0.951482 BFGS: 162 11:05:05 -58.225701 0.958376 BFGS: 163 11:05:05 -58.231238 0.942526 BFGS: 164 11:05:05 -58.240166 0.939087 BFGS: 165 11:05:05 -58.245578 0.929883 BFGS: 166 11:05:05 -58.251355 0.915656 BFGS: 167 11:05:05 -58.257087 0.905881 BFGS: 168 11:05:05 -58.263108 0.888123 BFGS: 169 11:05:05 -58.271603 0.873679 BFGS: 170 11:05:05 -58.277464 0.866665 BFGS: 171 11:05:05 -58.285951 0.837777 BFGS: 172 11:05:05 -58.291827 0.834737 BFGS: 173 11:05:05 -58.298090 0.800568 BFGS: 174 11:05:05 -58.304287 0.786740 BFGS: 175 11:05:05 -58.310640 0.753918 BFGS: 176 11:05:06 -58.316940 0.733751 BFGS: 177 11:05:06 -58.323221 0.699039 BFGS: 178 11:05:06 -58.329446 0.677639 BFGS: 179 11:05:06 -58.335478 0.637498 BFGS: 180 11:05:06 -58.341335 0.622427 BFGS: 181 11:05:06 -58.346929 0.569222 BFGS: 182 11:05:06 -58.352755 0.571166 BFGS: 183 11:05:06 -58.355654 0.505343 BFGS: 184 11:05:06 -58.360691 0.502200 BFGS: 185 11:05:06 -58.365718 0.462300 BFGS: 186 11:05:06 -58.370392 0.436108 BFGS: 187 11:05:06 -58.372695 0.403178 BFGS: 188 11:05:06 -58.376835 0.382040 BFGS: 189 11:05:06 -58.380922 0.344344 BFGS: 190 11:05:06 -58.384482 0.326972 BFGS: 191 11:05:06 -58.387863 0.284344 BFGS: 192 11:05:07 -58.390871 0.278925 BFGS: 193 11:05:07 -58.393875 0.225766 BFGS: 194 11:05:07 -58.396320 0.234928 BFGS: 195 11:05:07 -58.398604 0.177790 BFGS: 196 11:05:07 -58.400517 0.197679 BFGS: 197 11:05:07 -58.402293 0.139726 BFGS: 198 11:05:07 -58.404299 0.179900 BFGS: 199 11:05:07 -58.405619 0.122332 BFGS: 200 11:05:07 -58.406814 0.143743 BFGS: 201 11:05:07 -58.409766 0.123792 BFGS: 202 11:05:07 -58.411796 0.082723 BFGS: 203 11:05:07 -58.415318 0.106624 BFGS: 204 11:05:07 -58.416500 0.100273 BFGS: 205 11:05:07 -58.419147 0.154344 BFGS: 206 11:05:07 -58.422640 0.028878 BFGS: 207 11:05:07 -58.423363 0.202171 BFGS: 208 11:05:08 -58.423449 0.035104 BFGS: 209 11:05:08 -58.422177 0.041243 BFGS: 210 11:05:08 -58.422484 0.057775 BFGS: 211 11:05:08 -58.422491 0.080902 BFGS: 212 11:05:08 -58.422610 0.122645 BFGS: 213 11:05:08 -58.422920 0.199408 BFGS: 214 11:05:08 -58.423372 0.234006 BFGS: 215 11:05:08 -58.422507 0.266613 BFGS: 216 11:05:08 -58.423514 0.283307 BFGS: 217 11:05:08 -58.424597 0.294316 BFGS: 218 11:05:08 -58.424065 0.300657 BFGS: 219 11:05:08 -58.425086 0.314140 BFGS: 220 11:05:08 -58.426191 0.316291 BFGS: 221 11:05:08 -58.427345 0.317109 BFGS: 222 11:05:08 -58.428534 0.333276 BFGS: 223 11:05:09 -58.429936 0.354475 BFGS: 224 11:05:09 -58.431372 0.379889 BFGS: 225 11:05:09 -58.433038 0.420100 BFGS: 226 11:05:09 -58.435080 0.476344 BFGS: 227 11:05:09 -58.437880 0.579654 BFGS: 228 11:05:09 -58.441563 0.534107 BFGS: 229 11:05:09 -58.442385 0.178795 BFGS: 230 11:05:09 -58.442776 0.198794 BFGS: 231 11:05:09 -58.443849 0.170838 BFGS: 232 11:05:09 -58.444517 0.142151 BFGS: 233 11:05:09 -58.445533 0.125335 BFGS: 234 11:05:09 -58.446449 0.113360 BFGS: 235 11:05:09 -58.447032 0.104158 BFGS: 236 11:05:09 -58.447468 0.118039 BFGS: 237 11:05:09 -58.447876 0.112603 BFGS: 238 11:05:09 -58.448115 0.130737 BFGS: 239 11:05:09 -58.448920 0.138630 BFGS: 240 11:05:10 -58.450190 0.143677 BFGS: 241 11:05:10 -58.453242 0.242849 BFGS: 242 11:05:10 -58.456369 0.131702 BFGS: 243 11:05:10 -58.460628 0.219755 BFGS: 244 11:05:10 -58.465137 0.129694 BFGS: 245 11:05:10 -58.466515 0.133877 BFGS: 246 11:05:10 -58.467780 0.070555 BFGS: 247 11:05:10 -58.468424 0.077175 BFGS: 248 11:05:10 -58.468741 0.019463 BFGS: 249 11:05:10 -58.468759 0.050137 BFGS: 250 11:05:10 -58.468766 0.022722 BFGS: 251 11:05:10 -58.468770 0.003083 BFGS: 252 11:05:10 -58.468775 0.001377 BFGS: 253 11:05:10 -58.468780 0.001824 BFGS: 254 11:05:10 -58.468782 0.002557 BFGS: 255 11:05:10 -58.468784 0.002723 BFGS: 256 11:05:10 -58.468784 0.002164 BFGS: 257 11:05:11 -58.468784 0.000953 BFGS: 258 11:05:11 -58.468784 0.000137 BFGS: 259 11:05:11 -58.468783 0.000026 BFGS: 260 11:05:11 -58.468783 0.000008 BFGS: 261 11:05:11 -58.468783 0.000001 BFGS: 262 11:05:11 -58.468783 0.000000 BFGS: 263 11:05:11 -58.468783 0.000000 BFGS: 264 11:05:11 -58.468783 0.000000 Minimization converged after 264 steps. Maximum force component: 5.599284576179189e-09 eV/Angstrom Maximum stress component: 1.990718631888383e-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 = [[0.78623746 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([[3.4849271962990462, 8.910906929387248e-36, -1.4611904514908883e-35], [1.4525690002209007e-35, 3.4849271962990427, 5.491191760054135e-17], [1.469160256445431e-35, 1.5721016765692767e-16, 8.42814313507878]]) forces = [[ 1.27928715e-10 6.83198661e-10 -1.14883163e-09] [-1.27928715e-10 -6.83198661e-10 -1.14883163e-09] [-6.83198661e-10 1.27928715e-10 -1.14883163e-09] [ 6.83198661e-10 -1.27928715e-10 -1.14883163e-09] [-1.27928715e-10 6.83198661e-10 1.14883163e-09] [ 1.27928715e-10 -6.83198661e-10 1.14883163e-09] [ 6.83198661e-10 1.27928715e-10 1.14883163e-09] [-6.83198661e-10 -1.27928715e-10 1.14883163e-09] [-4.81704279e-09 -5.59928458e-09 1.40666890e-09] [ 4.81704279e-09 5.59928458e-09 1.40666890e-09] [ 5.59928458e-09 -4.81704279e-09 1.40666890e-09] [-5.59928458e-09 4.81704279e-09 1.40666890e-09] [ 4.81704279e-09 -5.59928458e-09 -1.40666890e-09] [-4.81704279e-09 5.59928458e-09 -1.40666890e-09] [-5.59928458e-09 -4.81704279e-09 -1.40666890e-09] [ 5.59928458e-09 4.81704279e-09 -1.40666890e-09]] stress = [ 1.99071863e-10 1.99071863e-10 -8.70232650e-11 1.24398396e-26 -5.37161425e-32 -5.96368982e-48] energy per atom = -3.6007581771509996 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0