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 16:28:31 -56.392831 1.9191 BFGS: 1 16:28:31 -56.096203 5.7951 BFGS: 2 16:28:31 -56.526183 1.3956 BFGS: 3 16:28:31 -56.581581 0.7738 BFGS: 4 16:28:31 -56.575707 3.7785 BFGS: 5 16:28:31 -56.654163 0.5475 BFGS: 6 16:28:32 -56.691168 0.3924 BFGS: 7 16:28:32 -56.765717 0.3640 BFGS: 8 16:28:32 -56.807660 0.4010 BFGS: 9 16:28:32 -56.849438 0.4187 BFGS: 10 16:28:32 -56.889253 0.3973 BFGS: 11 16:28:32 -56.921790 0.3736 BFGS: 12 16:28:32 -56.939831 0.3581 BFGS: 13 16:28:32 -56.951639 0.3504 BFGS: 14 16:28:32 -56.964185 0.3495 BFGS: 15 16:28:32 -56.978713 0.3476 BFGS: 16 16:28:32 -56.995024 0.3464 BFGS: 17 16:28:32 -57.012804 0.3436 BFGS: 18 16:28:32 -57.031665 0.3414 BFGS: 19 16:28:32 -57.053882 0.3386 BFGS: 20 16:28:33 -57.074280 0.3370 BFGS: 21 16:28:33 -57.095686 0.3438 BFGS: 22 16:28:33 -57.117154 0.3519 BFGS: 23 16:28:33 -57.139415 0.3557 BFGS: 24 16:28:33 -57.163119 0.3626 BFGS: 25 16:28:33 -57.187941 0.3645 BFGS: 26 16:28:33 -57.210814 0.3699 BFGS: 27 16:28:34 -57.234370 0.3714 BFGS: 28 16:28:34 -57.259835 0.3751 BFGS: 29 16:28:34 -57.284154 0.3766 BFGS: 30 16:28:34 -57.308211 0.3787 BFGS: 31 16:28:35 -57.333091 0.3747 BFGS: 32 16:28:35 -57.359378 0.3785 BFGS: 33 16:28:35 -57.383769 0.3785 BFGS: 34 16:28:35 -57.408168 0.3792 BFGS: 35 16:28:35 -57.433956 0.3788 BFGS: 36 16:28:35 -57.458598 0.3784 BFGS: 37 16:28:35 -57.483365 0.3774 BFGS: 38 16:28:35 -57.508295 0.3761 BFGS: 39 16:28:35 -57.534739 0.3743 BFGS: 40 16:28:35 -57.560732 0.3728 BFGS: 41 16:28:35 -57.586260 0.3704 BFGS: 42 16:28:35 -57.611294 0.3678 BFGS: 43 16:28:36 -57.636532 0.3649 BFGS: 44 16:28:36 -57.661736 0.3602 BFGS: 45 16:28:36 -57.686798 0.3550 BFGS: 46 16:28:36 -57.712262 0.3497 BFGS: 47 16:28:36 -57.739010 0.3444 BFGS: 48 16:28:36 -57.764226 0.3383 BFGS: 49 16:28:36 -57.790649 0.3321 BFGS: 50 16:28:36 -57.815281 0.3186 BFGS: 51 16:28:36 -57.845761 0.3413 BFGS: 52 16:28:36 -57.873982 0.3385 BFGS: 53 16:28:36 -57.905768 0.3343 BFGS: 54 16:28:36 -57.939060 0.3259 BFGS: 55 16:28:36 -57.974675 0.3116 BFGS: 56 16:28:36 -57.991676 0.2840 BFGS: 57 16:28:37 -58.034418 0.2116 BFGS: 58 16:28:37 -58.075232 0.2641 BFGS: 59 16:28:37 -58.027316 0.5744 BFGS: 60 16:28:37 -58.091710 0.2026 BFGS: 61 16:28:37 -58.097094 0.1688 BFGS: 62 16:28:37 -58.107292 0.1503 BFGS: 63 16:28:37 -58.110362 0.1620 BFGS: 64 16:28:37 -58.112898 0.1670 BFGS: 65 16:28:37 -58.117680 0.1607 BFGS: 66 16:28:37 -58.125704 0.2794 BFGS: 67 16:28:37 -58.134287 0.3389 BFGS: 68 16:28:38 -58.142174 0.3596 BFGS: 69 16:28:38 -58.150830 0.3691 BFGS: 70 16:28:38 -58.160660 0.3656 BFGS: 71 16:28:38 -58.170782 0.3529 BFGS: 72 16:28:38 -58.181730 0.3329 BFGS: 73 16:28:38 -58.192002 0.3070 BFGS: 74 16:28:38 -58.202610 0.2756 BFGS: 75 16:28:38 -58.212345 0.2402 BFGS: 76 16:28:38 -58.221742 0.2023 BFGS: 77 16:28:38 -58.239237 0.1695 BFGS: 78 16:28:38 -58.249075 0.1541 BFGS: 79 16:28:38 -58.256589 0.1380 BFGS: 80 16:28:38 -58.263341 0.1207 BFGS: 81 16:28:39 -58.270527 0.1020 BFGS: 82 16:28:39 -58.275823 0.0901 BFGS: 83 16:28:39 -58.279394 0.0800 BFGS: 84 16:28:39 -58.281648 0.0657 BFGS: 85 16:28:39 -58.285526 0.0614 BFGS: 86 16:28:39 -58.289464 0.0864 BFGS: 87 16:28:39 -58.291635 0.1348 BFGS: 88 16:28:39 -58.294095 0.1937 BFGS: 89 16:28:39 -58.292699 0.2550 BFGS: 90 16:28:39 -58.296443 0.3127 BFGS: 91 16:28:39 -58.297709 0.3595 BFGS: 92 16:28:39 -58.300426 0.3877 BFGS: 93 16:28:39 -58.303781 0.3844 BFGS: 94 16:28:39 -58.308308 0.3398 BFGS: 95 16:28:40 -58.326444 0.2678 BFGS: 96 16:28:40 -58.331027 0.3113 BFGS: 97 16:28:40 -58.333756 0.1603 BFGS: 98 16:28:40 -58.334955 0.0650 BFGS: 99 16:28:40 -58.335887 0.0525 BFGS: 100 16:28:40 -58.337808 0.0564 BFGS: 101 16:28:40 -58.339422 0.1247 BFGS: 102 16:28:40 -58.327607 0.2773 BFGS: 103 16:28:40 -58.330847 0.3123 BFGS: 104 16:28:40 -58.349348 0.2662 BFGS: 105 16:28:40 -58.353119 0.2670 BFGS: 106 16:28:40 -58.361247 0.2063 BFGS: 107 16:28:40 -58.365888 0.1715 BFGS: 108 16:28:40 -58.369733 0.0774 BFGS: 109 16:28:41 -58.376435 0.1736 BFGS: 110 16:28:41 -58.359421 0.1128 BFGS: 111 16:28:41 -58.360653 0.0754 BFGS: 112 16:28:41 -58.362018 0.0873 BFGS: 113 16:28:41 -58.363121 0.0690 BFGS: 114 16:28:41 -58.366175 0.0988 BFGS: 115 16:28:41 -58.369829 0.3479 BFGS: 116 16:28:41 -58.402815 0.4186 BFGS: 117 16:28:41 -58.409624 0.2135 BFGS: 118 16:28:41 -58.418657 0.7730 BFGS: 119 16:28:41 -58.432276 0.5881 BFGS: 120 16:28:41 -58.450607 0.1324 BFGS: 121 16:28:41 -58.456191 0.7142 BFGS: 122 16:28:41 -58.462412 0.1338 BFGS: 123 16:28:42 -58.464073 0.1500 BFGS: 124 16:28:42 -58.465581 0.1565 BFGS: 125 16:28:42 -58.466961 0.1662 BFGS: 126 16:28:42 -58.368385 0.2511 BFGS: 127 16:28:42 -58.371452 0.1239 BFGS: 128 16:28:42 -58.372979 0.1234 BFGS: 129 16:28:42 -58.374314 0.0947 BFGS: 130 16:28:42 -58.375246 0.0735 BFGS: 131 16:28:42 -58.375752 0.0661 BFGS: 132 16:28:42 -58.378035 0.1339 BFGS: 133 16:28:43 -58.380044 0.2685 BFGS: 134 16:28:43 -58.382484 0.3345 BFGS: 135 16:28:43 -58.386145 0.4065 BFGS: 136 16:28:43 -58.391862 0.5008 BFGS: 137 16:28:43 -58.399215 0.6608 BFGS: 138 16:28:43 -58.411765 0.9268 BFGS: 139 16:28:43 -58.421292 0.6397 BFGS: 140 16:28:43 -58.429232 0.1975 BFGS: 141 16:28:43 -58.438712 0.3994 BFGS: 142 16:28:43 -58.445709 0.4585 BFGS: 143 16:28:44 -58.450541 0.1217 BFGS: 144 16:28:44 -58.452275 0.1726 BFGS: 145 16:28:44 -58.453203 0.1588 BFGS: 146 16:28:44 -58.455444 0.1662 BFGS: 147 16:28:44 -58.456440 0.1091 BFGS: 148 16:28:44 -58.457121 0.0978 BFGS: 149 16:28:44 -58.457374 0.0635 BFGS: 150 16:28:44 -58.457428 0.0641 BFGS: 151 16:28:44 -58.457472 0.0498 BFGS: 152 16:28:44 -58.457712 0.0545 BFGS: 153 16:28:44 -58.457782 0.0192 BFGS: 154 16:28:44 -58.457873 0.0246 BFGS: 155 16:28:44 -58.458032 0.0125 BFGS: 156 16:28:44 -58.458455 0.0137 BFGS: 157 16:28:44 -58.461561 0.0211 BFGS: 158 16:28:45 -58.462742 0.0237 BFGS: 159 16:28:45 -58.465978 0.0215 BFGS: 160 16:28:45 -58.468826 0.0227 BFGS: 161 16:28:45 -58.469664 0.0663 BFGS: 162 16:28:45 -58.470194 0.0160 BFGS: 163 16:28:45 -58.468446 0.0305 BFGS: 164 16:28:45 -58.468774 0.0124 BFGS: 165 16:28:45 -58.468788 0.0128 BFGS: 166 16:28:45 -58.468786 0.0041 BFGS: 167 16:28:45 -58.468784 0.0025 BFGS: 168 16:28:45 -58.468783 0.0008 BFGS: 169 16:28:45 -58.468783 0.0002 BFGS: 170 16:28:45 -58.468783 0.0000 BFGS: 171 16:28:45 -58.468783 0.0000 BFGS: 172 16:28:46 -58.468783 0.0000 BFGS: 173 16:28:46 -58.468783 0.0000 BFGS: 174 16:28:46 -58.468783 0.0000 BFGS: 175 16:28:46 -58.468783 0.0000 BFGS: 176 16:28:46 -58.468783 0.0000 BFGS: 177 16:28:46 -58.468783 0.0000 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 16:28:47 -56.620748 1.8044 BFGS: 1 16:28:47 -56.592846 5.0256 BFGS: 2 16:28:47 -56.769653 1.3023 BFGS: 3 16:28:47 -56.832627 1.1107 BFGS: 4 16:28:47 -56.509760 5.8246 BFGS: 5 16:28:47 -56.956627 0.3881 BFGS: 6 16:28:47 -56.989326 0.5095 BFGS: 7 16:28:47 -57.076695 0.2700 BFGS: 8 16:28:48 -57.088556 0.2786 BFGS: 9 16:28:48 -57.102429 0.2730 BFGS: 10 16:28:48 -57.128667 0.3335 BFGS: 11 16:28:48 -57.163162 0.4520 BFGS: 12 16:28:48 -57.200130 0.5355 BFGS: 13 16:28:48 -57.240028 0.5821 BFGS: 14 16:28:48 -57.282000 0.6146 BFGS: 15 16:28:48 -57.325536 0.6311 BFGS: 16 16:28:48 -57.370061 0.6376 BFGS: 17 16:28:48 -57.415625 0.6340 BFGS: 18 16:28:48 -57.461229 0.6227 BFGS: 19 16:28:49 -57.507207 0.6035 BFGS: 20 16:28:49 -57.552204 0.5776 BFGS: 21 16:28:49 -57.595768 0.5441 BFGS: 22 16:28:49 -57.639153 0.5038 BFGS: 23 16:28:50 -57.679047 0.4566 BFGS: 24 16:28:50 -57.716097 0.4019 BFGS: 25 16:28:50 -57.749514 0.3418 BFGS: 26 16:28:50 -57.778709 0.2797 BFGS: 27 16:28:51 -57.802414 0.2252 BFGS: 28 16:28:51 -57.822985 0.2431 BFGS: 29 16:28:51 -57.840669 0.2419 BFGS: 30 16:28:52 -57.850333 0.1978 BFGS: 31 16:28:52 -57.857485 0.1252 BFGS: 32 16:28:52 -57.862379 0.1437 BFGS: 33 16:28:52 -57.874381 0.3949 BFGS: 34 16:28:53 -57.902807 0.9038 BFGS: 35 16:28:53 -57.932221 1.2567 BFGS: 36 16:28:53 -57.962669 1.4534 BFGS: 37 16:28:53 -57.994269 1.5628 BFGS: 38 16:28:54 -58.024625 1.5744 BFGS: 39 16:28:54 -58.053057 1.5698 BFGS: 40 16:28:54 -58.081450 1.4418 BFGS: 41 16:28:54 -58.108826 1.5162 BFGS: 42 16:28:55 -58.136684 1.0735 BFGS: 43 16:28:55 -58.162177 1.3145 BFGS: 44 16:28:55 -58.186919 1.1461 BFGS: 45 16:28:55 -58.215477 1.0600 BFGS: 46 16:28:56 -58.243453 0.8148 BFGS: 47 16:28:56 -58.401657 0.6493 BFGS: 48 16:28:56 -58.424262 1.1782 BFGS: 49 16:28:56 -58.455792 0.4529 BFGS: 50 16:28:56 -58.480580 0.6064 BFGS: 51 16:28:57 -58.512503 0.4153 BFGS: 52 16:28:57 -58.540724 0.3546 BFGS: 53 16:28:57 -58.452601 0.1649 BFGS: 54 16:28:57 -58.471839 0.5019 BFGS: 55 16:28:58 -58.476028 0.2768 BFGS: 56 16:28:58 -58.483184 0.2089 BFGS: 57 16:28:58 -58.488327 0.1662 BFGS: 58 16:28:58 -58.493246 0.1397 BFGS: 59 16:28:59 -58.504908 0.1255 BFGS: 60 16:28:59 -58.514173 0.1835 BFGS: 61 16:28:59 -58.517566 0.2265 BFGS: 62 16:28:59 -58.523647 0.2031 BFGS: 63 16:28:59 -58.527175 0.1039 BFGS: 64 16:29:00 -58.527818 0.0743 BFGS: 65 16:29:00 -58.528186 0.0396 BFGS: 66 16:29:00 -58.528912 0.0578 BFGS: 67 16:29:00 -58.529713 0.0322 BFGS: 68 16:29:01 -58.530190 0.0296 BFGS: 69 16:29:01 -58.530280 0.0218 BFGS: 70 16:29:01 -58.530309 0.0195 BFGS: 71 16:29:02 -58.530354 0.0186 BFGS: 72 16:29:02 -58.530434 0.0189 BFGS: 73 16:29:02 -58.530562 0.0221 BFGS: 74 16:29:02 -58.530718 0.0219 BFGS: 75 16:29:03 -58.530832 0.0191 BFGS: 76 16:29:03 -58.530875 0.0187 BFGS: 77 16:29:03 -58.530896 0.0180 BFGS: 78 16:29:03 -58.530936 0.0222 BFGS: 79 16:29:03 -58.531041 0.0374 BFGS: 80 16:29:03 -58.531339 0.0636 BFGS: 81 16:29:04 -58.532053 0.1000 BFGS: 82 16:29:04 -58.532905 0.1239 BFGS: 83 16:29:04 -58.533883 0.1403 BFGS: 84 16:29:04 -58.534955 0.1519 BFGS: 85 16:29:04 -58.536094 0.1603 BFGS: 86 16:29:05 -58.537283 0.1661 BFGS: 87 16:29:05 -58.538513 0.1700 BFGS: 88 16:29:05 -58.537630 0.1723 BFGS: 89 16:29:05 -58.539128 0.1825 BFGS: 90 16:29:05 -58.540543 0.1749 BFGS: 91 16:29:06 -58.541856 0.1770 BFGS: 92 16:29:06 -58.543280 0.1727 BFGS: 93 16:29:06 -58.543009 0.1717 BFGS: 94 16:29:06 -58.544375 0.1729 BFGS: 95 16:29:07 -58.545726 0.1637 BFGS: 96 16:29:07 -58.547075 0.1644 BFGS: 97 16:29:07 -58.548392 0.1533 BFGS: 98 16:29:07 -58.551849 0.1569 BFGS: 99 16:29:07 -58.555064 0.1399 BFGS: 100 16:29:07 -58.556248 0.1324 BFGS: 101 16:29:08 -58.557369 0.1299 BFGS: 102 16:29:08 -58.558464 0.1184 BFGS: 103 16:29:08 -58.559520 0.1099 BFGS: 104 16:29:08 -58.560276 0.0954 BFGS: 105 16:29:08 -58.562869 0.0837 BFGS: 106 16:29:08 -58.563653 0.0596 BFGS: 107 16:29:08 -58.564453 0.0738 BFGS: 108 16:29:08 -58.564762 0.0388 BFGS: 109 16:29:08 -58.564890 0.0327 BFGS: 110 16:29:08 -58.564980 0.0485 BFGS: 111 16:29:08 -58.565053 0.0396 BFGS: 112 16:29:08 -58.565078 0.0253 BFGS: 113 16:29:08 -58.565045 0.0051 BFGS: 114 16:29:08 -58.565095 0.0057 BFGS: 115 16:29:08 -58.565082 0.0046 BFGS: 116 16:29:09 -58.565030 0.0021 BFGS: 117 16:29:09 -58.565030 0.0030 BFGS: 118 16:29:09 -58.565031 0.0006 BFGS: 119 16:29:09 -58.565031 0.0003 BFGS: 120 16:29:09 -58.565031 0.0004 BFGS: 121 16:29:09 -58.565031 0.0001 BFGS: 122 16:29:09 -58.565031 0.0000 BFGS: 123 16:29:09 -58.565031 0.0000 BFGS: 124 16:29:09 -58.565031 0.0000 BFGS: 125 16:29:09 -58.565031 0.0000 BFGS: 126 16:29:09 -58.565031 0.0000 BFGS: 127 16:29:09 -58.565031 0.0000 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 16:29:11 -56.724944 1.8410 BFGS: 1 16:29:11 -56.278501 5.9345 BFGS: 2 16:29:11 -56.834014 1.1484 BFGS: 3 16:29:11 -56.868827 0.4042 BFGS: 4 16:29:11 -56.905176 1.2428 BFGS: 5 16:29:11 -56.979466 1.5793 BFGS: 6 16:29:11 -57.038788 0.7109 BFGS: 7 16:29:11 -57.086228 0.4791 BFGS: 8 16:29:11 -57.135374 0.4219 BFGS: 9 16:29:11 -57.176532 0.5775 BFGS: 10 16:29:12 -57.210010 0.6137 BFGS: 11 16:29:12 -57.233809 0.5162 BFGS: 12 16:29:12 -57.251643 0.3881 BFGS: 13 16:29:12 -57.265127 0.3968 BFGS: 14 16:29:12 -57.279945 0.3983 BFGS: 15 16:29:12 -57.291283 0.4246 BFGS: 16 16:29:12 -57.303723 0.4063 BFGS: 17 16:29:12 -57.315741 0.4240 BFGS: 18 16:29:12 -57.257398 0.4051 BFGS: 19 16:29:13 -57.287173 0.3962 BFGS: 20 16:29:13 -57.308613 0.3783 BFGS: 21 16:29:13 -57.327984 0.3697 BFGS: 22 16:29:13 -57.350483 0.3594 BFGS: 23 16:29:13 -57.372405 0.3522 BFGS: 24 16:29:14 -57.392744 0.3443 BFGS: 25 16:29:14 -57.412702 0.3373 BFGS: 26 16:29:14 -57.432409 0.3301 BFGS: 27 16:29:14 -57.455702 0.3244 BFGS: 28 16:29:14 -57.477068 0.3183 BFGS: 29 16:29:14 -57.497348 0.3115 BFGS: 30 16:29:14 -57.516996 0.3026 BFGS: 31 16:29:14 -57.536592 0.2960 BFGS: 32 16:29:14 -57.557180 0.2861 BFGS: 33 16:29:15 -57.576327 0.2765 BFGS: 34 16:29:15 -57.595138 0.2675 BFGS: 35 16:29:15 -57.613574 0.2592 BFGS: 36 16:29:15 -57.633019 0.2495 BFGS: 37 16:29:15 -57.650537 0.2320 BFGS: 38 16:29:15 -57.665500 0.2060 BFGS: 39 16:29:15 -57.678822 0.1922 BFGS: 40 16:29:15 -57.690942 0.1667 BFGS: 41 16:29:16 -57.701779 0.1513 BFGS: 42 16:29:16 -57.711170 0.1371 BFGS: 43 16:29:16 -57.722666 0.1247 BFGS: 44 16:29:16 -57.728069 0.1094 BFGS: 45 16:29:16 -57.731870 0.1270 BFGS: 46 16:29:16 -57.733031 0.1557 BFGS: 47 16:29:16 -57.733560 0.1688 BFGS: 48 16:29:17 -57.737640 0.2715 BFGS: 49 16:29:17 -57.739893 0.3323 BFGS: 50 16:29:17 -57.742724 0.3664 BFGS: 51 16:29:17 -57.742984 0.3524 BFGS: 52 16:29:17 -57.744428 0.3255 BFGS: 53 16:29:17 -57.748843 0.5077 BFGS: 54 16:29:17 -57.755586 0.5912 BFGS: 55 16:29:17 -57.765007 0.5691 BFGS: 56 16:29:18 -57.775319 0.4465 BFGS: 57 16:29:18 -57.785113 0.2967 BFGS: 58 16:29:18 -57.796307 0.3205 BFGS: 59 16:29:18 -57.808401 0.3354 BFGS: 60 16:29:18 -57.820570 0.6492 BFGS: 61 16:29:18 -57.828777 0.4588 BFGS: 62 16:29:18 -57.831529 0.5433 BFGS: 63 16:29:18 -57.834218 0.2378 BFGS: 64 16:29:18 -57.835523 0.2773 BFGS: 65 16:29:18 -57.836110 0.2041 BFGS: 66 16:29:18 -57.836659 0.2034 BFGS: 67 16:29:18 -57.837013 0.2006 BFGS: 68 16:29:18 -57.838313 0.1896 BFGS: 69 16:29:19 -57.840626 0.2032 BFGS: 70 16:29:19 -57.844989 0.2735 BFGS: 71 16:29:19 -57.850791 0.3069 BFGS: 72 16:29:19 -57.857865 0.3501 BFGS: 73 16:29:19 -57.866176 0.3733 BFGS: 74 16:29:19 -57.875559 0.4029 BFGS: 75 16:29:19 -57.887458 0.4117 BFGS: 76 16:29:19 -57.896542 0.4338 BFGS: 77 16:29:19 -57.906963 0.4261 BFGS: 78 16:29:19 -57.915754 0.4276 BFGS: 79 16:29:19 -57.926127 0.4132 BFGS: 80 16:29:20 -57.935202 0.4041 BFGS: 81 16:29:20 -57.943582 0.3884 BFGS: 82 16:29:20 -57.952105 0.3632 BFGS: 83 16:29:20 -57.959585 0.3348 BFGS: 84 16:29:20 -57.967761 0.3202 BFGS: 85 16:29:20 -57.973489 0.2814 BFGS: 86 16:29:20 -57.979238 0.2704 BFGS: 87 16:29:20 -57.982537 0.2230 BFGS: 88 16:29:20 -57.985276 0.2206 BFGS: 89 16:29:20 -57.986273 0.1884 BFGS: 90 16:29:20 -57.986422 0.1889 BFGS: 91 16:29:20 -57.986708 0.1878 BFGS: 92 16:29:20 -57.986835 0.1866 BFGS: 93 16:29:20 -57.987275 0.1850 BFGS: 94 16:29:21 -57.987945 0.1857 BFGS: 95 16:29:21 -57.989367 0.2652 BFGS: 96 16:29:21 -57.993191 0.4010 BFGS: 97 16:29:21 -57.997220 0.5198 BFGS: 98 16:29:21 -58.001390 0.4942 BFGS: 99 16:29:21 -58.005310 0.3143 BFGS: 100 16:29:21 -58.007276 0.1710 BFGS: 101 16:29:21 -58.007507 0.1600 BFGS: 102 16:29:21 -58.007608 0.1510 BFGS: 103 16:29:21 -58.007629 0.1495 BFGS: 104 16:29:21 -58.007659 0.1473 BFGS: 105 16:29:21 -58.007666 0.1470 BFGS: 106 16:29:21 -58.007700 0.1458 BFGS: 107 16:29:21 -58.007748 0.1444 BFGS: 108 16:29:22 -58.007869 0.1417 BFGS: 109 16:29:22 -58.008133 0.1374 BFGS: 110 16:29:22 -58.008781 0.1459 BFGS: 111 16:29:22 -58.010340 0.2162 BFGS: 112 16:29:22 -58.014118 0.3021 BFGS: 113 16:29:22 -58.021682 0.3389 BFGS: 114 16:29:22 -58.031688 0.3453 BFGS: 115 16:29:23 -58.037483 0.3472 BFGS: 116 16:29:23 -58.042247 0.3441 BFGS: 117 16:29:23 -58.045882 0.3461 BFGS: 118 16:29:23 -58.049992 0.3311 BFGS: 119 16:29:23 -58.054747 0.3557 BFGS: 120 16:29:23 -58.056988 0.2713 BFGS: 121 16:29:23 -58.060879 0.3448 BFGS: 122 16:29:23 -58.063113 0.2261 BFGS: 123 16:29:23 -58.066348 0.1784 BFGS: 124 16:29:24 -58.073253 0.1184 BFGS: 125 16:29:24 -58.075532 0.1089 BFGS: 126 16:29:24 -58.077841 0.1023 BFGS: 127 16:29:24 -58.079942 0.1591 BFGS: 128 16:29:24 -58.082875 0.2169 BFGS: 129 16:29:24 -58.086712 0.2693 BFGS: 130 16:29:24 -58.091195 0.3192 BFGS: 131 16:29:24 -58.093798 0.3697 BFGS: 132 16:29:25 -58.096624 0.4084 BFGS: 133 16:29:25 -58.099730 0.4388 BFGS: 134 16:29:25 -58.102841 0.4788 BFGS: 135 16:29:25 -58.106204 0.5123 BFGS: 136 16:29:25 -58.109783 0.5462 BFGS: 137 16:29:25 -58.113338 0.5815 BFGS: 138 16:29:25 -58.116998 0.6169 BFGS: 139 16:29:25 -58.120800 0.6517 BFGS: 140 16:29:25 -58.123559 0.6851 BFGS: 141 16:29:26 -58.129556 0.7196 BFGS: 142 16:29:26 -58.133316 0.7528 BFGS: 143 16:29:26 -58.137208 0.7804 BFGS: 144 16:29:26 -58.141148 0.8095 BFGS: 145 16:29:26 -58.145224 0.8329 BFGS: 146 16:29:26 -58.149394 0.8565 BFGS: 147 16:29:26 -58.153647 0.8742 BFGS: 148 16:29:26 -58.157990 0.8925 BFGS: 149 16:29:26 -58.162435 0.9044 BFGS: 150 16:29:26 -58.165668 0.9183 BFGS: 151 16:29:27 -58.169019 0.9292 BFGS: 152 16:29:27 -58.173780 0.9416 BFGS: 153 16:29:27 -58.177190 0.9423 BFGS: 154 16:29:27 -58.182223 0.9572 BFGS: 155 16:29:27 -58.187966 0.9603 BFGS: 156 16:29:27 -58.192868 0.9730 BFGS: 157 16:29:27 -58.197828 0.9607 BFGS: 158 16:29:27 -58.203068 0.9814 BFGS: 159 16:29:28 -58.208260 0.9520 BFGS: 160 16:29:28 -58.213531 0.9762 BFGS: 161 16:29:28 -58.220271 0.9515 BFGS: 162 16:29:28 -58.225701 0.9584 BFGS: 163 16:29:28 -58.231238 0.9425 BFGS: 164 16:29:28 -58.240166 0.9391 BFGS: 165 16:29:28 -58.245578 0.9299 BFGS: 166 16:29:28 -58.251355 0.9157 BFGS: 167 16:29:29 -58.257087 0.9059 BFGS: 168 16:29:29 -58.263108 0.8881 BFGS: 169 16:29:29 -58.271603 0.8737 BFGS: 170 16:29:29 -58.277464 0.8667 BFGS: 171 16:29:29 -58.285951 0.8378 BFGS: 172 16:29:29 -58.291827 0.8347 BFGS: 173 16:29:29 -58.298090 0.8006 BFGS: 174 16:29:29 -58.304287 0.7867 BFGS: 175 16:29:30 -58.310640 0.7539 BFGS: 176 16:29:30 -58.316940 0.7338 BFGS: 177 16:29:30 -58.323221 0.6990 BFGS: 178 16:29:30 -58.329446 0.6776 BFGS: 179 16:29:30 -58.335478 0.6375 BFGS: 180 16:29:30 -58.341335 0.6224 BFGS: 181 16:29:30 -58.346929 0.5692 BFGS: 182 16:29:30 -58.352755 0.5712 BFGS: 183 16:29:31 -58.355654 0.5053 BFGS: 184 16:29:31 -58.360691 0.5022 BFGS: 185 16:29:31 -58.365718 0.4623 BFGS: 186 16:29:31 -58.370392 0.4361 BFGS: 187 16:29:31 -58.372695 0.4032 BFGS: 188 16:29:31 -58.376835 0.3820 BFGS: 189 16:29:31 -58.380922 0.3443 BFGS: 190 16:29:31 -58.384482 0.3270 BFGS: 191 16:29:32 -58.387863 0.2843 BFGS: 192 16:29:32 -58.390871 0.2789 BFGS: 193 16:29:32 -58.393875 0.2258 BFGS: 194 16:29:32 -58.396320 0.2349 BFGS: 195 16:29:32 -58.398604 0.1778 BFGS: 196 16:29:32 -58.400517 0.1977 BFGS: 197 16:29:32 -58.402293 0.1397 BFGS: 198 16:29:32 -58.404299 0.1799 BFGS: 199 16:29:32 -58.405619 0.1223 BFGS: 200 16:29:32 -58.406814 0.1437 BFGS: 201 16:29:32 -58.409766 0.1238 BFGS: 202 16:29:32 -58.411796 0.0827 BFGS: 203 16:29:32 -58.415318 0.1066 BFGS: 204 16:29:32 -58.416500 0.1003 BFGS: 205 16:29:33 -58.419147 0.1543 BFGS: 206 16:29:33 -58.422640 0.0289 BFGS: 207 16:29:33 -58.423363 0.2022 BFGS: 208 16:29:33 -58.423449 0.0351 BFGS: 209 16:29:33 -58.422177 0.0412 BFGS: 210 16:29:33 -58.422484 0.0578 BFGS: 211 16:29:33 -58.422491 0.0809 BFGS: 212 16:29:33 -58.422610 0.1226 BFGS: 213 16:29:33 -58.422920 0.1994 BFGS: 214 16:29:33 -58.423372 0.2340 BFGS: 215 16:29:33 -58.422507 0.2666 BFGS: 216 16:29:33 -58.423514 0.2833 BFGS: 217 16:29:33 -58.424597 0.2943 BFGS: 218 16:29:33 -58.424065 0.3007 BFGS: 219 16:29:33 -58.425086 0.3141 BFGS: 220 16:29:34 -58.426191 0.3163 BFGS: 221 16:29:34 -58.427345 0.3171 BFGS: 222 16:29:34 -58.428534 0.3333 BFGS: 223 16:29:34 -58.429936 0.3545 BFGS: 224 16:29:34 -58.431372 0.3799 BFGS: 225 16:29:34 -58.433038 0.4201 BFGS: 226 16:29:34 -58.435080 0.4763 BFGS: 227 16:29:34 -58.437880 0.5797 BFGS: 228 16:29:34 -58.441563 0.5341 BFGS: 229 16:29:34 -58.442385 0.1788 BFGS: 230 16:29:34 -58.442776 0.1988 BFGS: 231 16:29:34 -58.443849 0.1708 BFGS: 232 16:29:34 -58.444517 0.1422 BFGS: 233 16:29:34 -58.445533 0.1253 BFGS: 234 16:29:34 -58.446449 0.1134 BFGS: 235 16:29:35 -58.447032 0.1042 BFGS: 236 16:29:35 -58.447468 0.1180 BFGS: 237 16:29:35 -58.447876 0.1126 BFGS: 238 16:29:35 -58.448115 0.1307 BFGS: 239 16:29:35 -58.448920 0.1386 BFGS: 240 16:29:35 -58.450190 0.1437 BFGS: 241 16:29:35 -58.453242 0.2428 BFGS: 242 16:29:35 -58.456369 0.1317 BFGS: 243 16:29:35 -58.460628 0.2198 BFGS: 244 16:29:35 -58.465137 0.1297 BFGS: 245 16:29:35 -58.466515 0.1339 BFGS: 246 16:29:35 -58.467780 0.0706 BFGS: 247 16:29:35 -58.468424 0.0772 BFGS: 248 16:29:35 -58.468741 0.0195 BFGS: 249 16:29:35 -58.468759 0.0501 BFGS: 250 16:29:35 -58.468766 0.0227 BFGS: 251 16:29:36 -58.468770 0.0031 BFGS: 252 16:29:36 -58.468775 0.0014 BFGS: 253 16:29:36 -58.468780 0.0018 BFGS: 254 16:29:36 -58.468782 0.0026 BFGS: 255 16:29:36 -58.468784 0.0027 BFGS: 256 16:29:36 -58.468784 0.0022 BFGS: 257 16:29:36 -58.468784 0.0010 BFGS: 258 16:29:36 -58.468784 0.0001 BFGS: 259 16:29:36 -58.468783 0.0000 BFGS: 260 16:29:36 -58.468783 0.0000 BFGS: 261 16:29:36 -58.468783 0.0000 BFGS: 262 16:29:36 -58.468783 0.0000 BFGS: 263 16:29:36 -58.468783 0.0000 BFGS: 264 16:29:36 -58.468783 0.0000 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