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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_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 12:07:02 -50.241861 2.778336 BFGS: 1 12:07:02 -51.205199 1.633953 BFGS: 2 12:07:02 -51.613209 1.307679 BFGS: 3 12:07:02 -51.743132 1.222025 BFGS: 4 12:07:02 -51.636893 4.373071 BFGS: 5 12:07:02 -51.905643 0.972003 BFGS: 6 12:07:02 -52.033847 0.999907 BFGS: 7 12:07:02 -52.164334 0.982568 BFGS: 8 12:07:02 -52.283013 1.037280 BFGS: 9 12:07:02 -52.390326 0.995660 BFGS: 10 12:07:03 -52.486257 0.864405 BFGS: 11 12:07:03 -52.571291 0.748999 BFGS: 12 12:07:03 -52.647072 0.694810 BFGS: 13 12:07:03 -52.715723 0.647786 BFGS: 14 12:07:03 -52.777879 0.607507 BFGS: 15 12:07:03 -52.835305 0.571501 BFGS: 16 12:07:03 -52.888721 0.546805 BFGS: 17 12:07:03 -52.938710 0.518948 BFGS: 18 12:07:03 -52.985731 0.510240 BFGS: 19 12:07:03 -53.030399 0.486433 BFGS: 20 12:07:03 -53.072967 0.482429 BFGS: 21 12:07:03 -53.113907 0.457032 BFGS: 22 12:07:03 -53.155460 0.477964 BFGS: 23 12:07:04 -53.193885 0.402831 BFGS: 24 12:07:04 -53.230978 0.468407 BFGS: 25 12:07:04 -53.267265 0.375280 BFGS: 26 12:07:04 -53.298236 0.464863 BFGS: 27 12:07:04 -53.332689 0.370830 BFGS: 28 12:07:04 -53.365523 0.404468 BFGS: 29 12:07:04 -53.397858 0.368741 BFGS: 30 12:07:05 -53.429102 0.371059 BFGS: 31 12:07:05 -53.459619 0.350175 BFGS: 32 12:07:05 -53.489142 0.341665 BFGS: 33 12:07:05 -53.517788 0.324552 BFGS: 34 12:07:05 -53.545404 0.312014 BFGS: 35 12:07:05 -53.572010 0.296166 BFGS: 36 12:07:05 -53.597496 0.282415 BFGS: 37 12:07:05 -53.621843 0.267757 BFGS: 38 12:07:05 -53.644959 0.254503 BFGS: 39 12:07:06 -53.666814 0.241789 BFGS: 40 12:07:06 -53.687330 0.230410 BFGS: 41 12:07:06 -53.706479 0.220645 BFGS: 42 12:07:06 -53.724200 0.212211 BFGS: 43 12:07:06 -53.740477 0.206198 BFGS: 44 12:07:06 -53.755272 0.201140 BFGS: 45 12:07:07 -53.768587 0.199058 BFGS: 46 12:07:07 -53.780414 0.196752 BFGS: 47 12:07:07 -53.790785 0.198018 BFGS: 48 12:07:07 -53.799728 0.196401 BFGS: 49 12:07:07 -53.807002 0.200344 BFGS: 50 12:07:07 -53.813356 0.190803 BFGS: 51 12:07:07 -53.818664 0.206541 BFGS: 52 12:07:07 -53.823164 0.167481 BFGS: 53 12:07:08 -53.827444 0.242545 BFGS: 54 12:07:08 -53.832224 0.111008 BFGS: 55 12:07:08 -53.838300 0.423590 BFGS: 56 12:07:08 -53.847311 0.298111 BFGS: 57 12:07:08 -53.862063 0.352994 BFGS: 58 12:07:08 -53.886346 0.294416 BFGS: 59 12:07:08 -53.903710 0.107916 BFGS: 60 12:07:09 -53.915186 0.113007 BFGS: 61 12:07:09 -53.922950 0.244071 BFGS: 62 12:07:09 -53.929097 0.110199 BFGS: 63 12:07:09 -53.933076 0.162096 BFGS: 64 12:07:09 -53.935528 0.158225 BFGS: 65 12:07:09 -53.936844 0.217694 BFGS: 66 12:07:10 -53.937560 0.170225 BFGS: 67 12:07:10 -53.939620 0.110303 BFGS: 68 12:07:10 -53.941565 0.255984 BFGS: 69 12:07:10 -53.943020 0.350945 BFGS: 70 12:07:10 -53.946306 0.350141 BFGS: 71 12:07:10 -53.950251 0.209221 BFGS: 72 12:07:11 -53.954297 0.140225 BFGS: 73 12:07:11 -53.958553 0.115105 BFGS: 74 12:07:11 -53.962939 0.112332 BFGS: 75 12:07:11 -53.967381 0.108738 BFGS: 76 12:07:11 -53.971827 0.105048 BFGS: 77 12:07:11 -53.976245 0.101289 BFGS: 78 12:07:12 -53.980615 0.097944 BFGS: 79 12:07:12 -53.984927 0.094617 BFGS: 80 12:07:12 -53.989180 0.092111 BFGS: 81 12:07:12 -53.993369 0.089130 BFGS: 82 12:07:12 -53.997509 0.088075 BFGS: 83 12:07:12 -54.001581 0.084288 BFGS: 84 12:07:13 -54.005626 0.086836 BFGS: 85 12:07:13 -54.009575 0.080095 BFGS: 86 12:07:13 -54.013519 0.083731 BFGS: 87 12:07:13 -54.017391 0.080943 BFGS: 88 12:07:13 -54.021246 0.083062 BFGS: 89 12:07:13 -54.025068 0.084532 BFGS: 90 12:07:13 -54.028873 0.087371 BFGS: 91 12:07:14 -54.032656 0.089164 BFGS: 92 12:07:14 -54.036424 0.091569 BFGS: 93 12:07:14 -54.040177 0.093290 BFGS: 94 12:07:14 -54.043916 0.095363 BFGS: 95 12:07:14 -54.047643 0.096862 BFGS: 96 12:07:14 -54.051358 0.098639 BFGS: 97 12:07:14 -54.055061 0.099829 BFGS: 98 12:07:14 -54.058754 0.101345 BFGS: 99 12:07:15 -54.062433 0.102147 BFGS: 100 12:07:15 -54.066101 0.103488 BFGS: 101 12:07:15 -54.069755 0.103767 BFGS: 102 12:07:15 -54.073396 0.105157 BFGS: 103 12:07:15 -54.077020 0.104568 BFGS: 104 12:07:15 -54.080629 0.106678 BFGS: 105 12:07:15 -54.084216 0.104258 BFGS: 106 12:07:15 -54.087786 0.109081 BFGS: 107 12:07:15 -54.091327 0.103123 BFGS: 108 12:07:15 -54.094845 0.110382 BFGS: 109 12:07:16 -54.098330 0.103181 BFGS: 110 12:07:16 -54.101788 0.106380 BFGS: 111 12:07:16 -54.105213 0.103152 BFGS: 112 12:07:16 -54.108606 0.103880 BFGS: 113 12:07:16 -54.111964 0.102051 BFGS: 114 12:07:16 -54.115286 0.101773 BFGS: 115 12:07:16 -54.118569 0.100257 BFGS: 116 12:07:16 -54.121809 0.099507 BFGS: 117 12:07:16 -54.125006 0.098008 BFGS: 118 12:07:16 -54.128156 0.096978 BFGS: 119 12:07:16 -54.131256 0.095419 BFGS: 120 12:07:16 -54.134304 0.094188 BFGS: 121 12:07:16 -54.137299 0.092586 BFGS: 122 12:07:17 -54.140235 0.091157 BFGS: 123 12:07:17 -54.143114 0.089653 BFGS: 124 12:07:17 -54.145928 0.087881 BFGS: 125 12:07:17 -54.148681 0.087026 BFGS: 126 12:07:17 -54.151363 0.084325 BFGS: 127 12:07:17 -54.153982 0.085639 BFGS: 128 12:07:17 -54.156522 0.080448 BFGS: 129 12:07:17 -54.158998 0.083457 BFGS: 130 12:07:17 -54.161391 0.076635 BFGS: 131 12:07:17 -54.163714 0.079106 BFGS: 132 12:07:17 -54.165953 0.073941 BFGS: 133 12:07:17 -54.168117 0.075481 BFGS: 134 12:07:17 -54.170197 0.071529 BFGS: 135 12:07:18 -54.172197 0.072611 BFGS: 136 12:07:18 -54.174111 0.069215 BFGS: 137 12:07:18 -54.175943 0.070343 BFGS: 138 12:07:18 -54.177688 0.067050 BFGS: 139 12:07:18 -54.179347 0.068698 BFGS: 140 12:07:18 -54.180919 0.065012 BFGS: 141 12:07:18 -54.182405 0.067834 BFGS: 142 12:07:18 -54.183801 0.062916 BFGS: 143 12:07:18 -54.185112 0.068129 BFGS: 144 12:07:18 -54.186332 0.060281 BFGS: 145 12:07:19 -54.189879 0.050912 BFGS: 146 12:07:19 -54.190937 0.071563 BFGS: 147 12:07:19 -54.191895 0.048687 BFGS: 148 12:07:19 -54.192772 0.071029 BFGS: 149 12:07:19 -54.193563 0.051795 BFGS: 150 12:07:19 -54.194269 0.067376 BFGS: 151 12:07:19 -54.194894 0.055608 BFGS: 152 12:07:20 -54.195437 0.065192 BFGS: 153 12:07:20 -54.195903 0.057843 BFGS: 154 12:07:20 -54.196294 0.064255 BFGS: 155 12:07:20 -54.196614 0.058520 BFGS: 156 12:07:20 -54.196867 0.063539 BFGS: 157 12:07:21 -54.197058 0.057226 BFGS: 158 12:07:21 -54.196777 0.062398 BFGS: 159 12:07:21 -54.196866 0.049129 BFGS: 160 12:07:21 -54.196930 0.062763 BFGS: 161 12:07:21 -54.196996 0.032927 BFGS: 162 12:07:21 -54.197092 0.040694 BFGS: 163 12:07:22 -54.197226 0.017802 BFGS: 164 12:07:22 -54.197390 0.009444 BFGS: 165 12:07:22 -54.197491 0.034109 BFGS: 166 12:07:22 -54.197505 0.021862 BFGS: 167 12:07:22 -54.197517 0.015584 BFGS: 168 12:07:22 -54.197526 0.008179 BFGS: 169 12:07:23 -54.197565 0.008581 BFGS: 170 12:07:23 -54.197654 0.033701 BFGS: 171 12:07:23 -54.198296 0.072610 BFGS: 172 12:07:23 -54.198772 0.110053 BFGS: 173 12:07:23 -54.199196 0.115117 BFGS: 174 12:07:23 -54.199476 0.118681 BFGS: 175 12:07:23 -54.199713 0.120606 BFGS: 176 12:07:23 -54.199931 0.121369 BFGS: 177 12:07:24 -54.200139 0.121400 BFGS: 178 12:07:24 -54.200343 0.120885 BFGS: 179 12:07:24 -54.200549 0.119923 BFGS: 180 12:07:24 -54.200765 0.118528 BFGS: 181 12:07:24 -54.200999 0.116670 BFGS: 182 12:07:24 -54.201260 0.114264 BFGS: 183 12:07:24 -54.201562 0.111174 BFGS: 184 12:07:25 -54.201923 0.107173 BFGS: 185 12:07:25 -54.202369 0.101871 BFGS: 186 12:07:25 -54.202943 0.094490 BFGS: 187 12:07:25 -54.203740 0.083093 BFGS: 188 12:07:25 -54.204900 0.062273 BFGS: 189 12:07:26 -54.205867 0.039219 BFGS: 190 12:07:26 -54.206019 0.028034 BFGS: 191 12:07:26 -54.206358 0.025107 BFGS: 192 12:07:26 -54.206628 0.023718 BFGS: 193 12:07:26 -54.206855 0.022748 BFGS: 194 12:07:27 -54.207049 0.020326 BFGS: 195 12:07:27 -54.207210 0.017659 BFGS: 196 12:07:27 -54.207341 0.013999 BFGS: 197 12:07:27 -54.207440 0.010165 BFGS: 198 12:07:27 -54.207508 0.005910 BFGS: 199 12:07:27 -54.207543 0.001681 BFGS: 200 12:07:27 -54.207547 0.000154 BFGS: 201 12:07:27 -54.207547 0.000045 BFGS: 202 12:07:27 -54.207547 0.000038 BFGS: 203 12:07:27 -54.207547 0.000014 BFGS: 204 12:07:27 -54.207547 0.000000 BFGS: 205 12:07:27 -54.207547 0.000000 BFGS: 206 12:07:27 -54.207547 0.000000 BFGS: 207 12:07:27 -54.207547 0.000000 BFGS: 208 12:07:27 -54.207547 0.000000 Minimization converged after 208 steps. Maximum force component: 1.7082346814978125e-09 eV/Angstrom Maximum stress component: 3.235549485496183e-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 = [[0.80486847 0.35528108 0.00230431] [0.19513153 0.64471892 0.50230431] [0.14471892 0.30486847 0.25230431] [0.85528108 0.69513153 0.75230431] [0.69513153 0.85528108 0.24769569] [0.30486847 0.14471892 0.74769569] [0.35528108 0.80486847 0.99769569] [0.64471892 0.19513153 0.49769569] [0.1884429 0.05077206 0.27188238] [0.8115571 0.94922794 0.77188238] [0.44922794 0.6884429 0.52188238] [0.55077206 0.3115571 0.02188238] [0.3115571 0.55077206 0.97811762] [0.6884429 0.44922794 0.47811762] [0.05077206 0.1884429 0.72811762] [0.94922794 0.8115571 0.22811762]] cellpar = Cell([[3.672221794673878, 2.614579043565887e-35, 1.0927081210947847e-35], [-3.729976606394897e-36, 3.6722217946738622, -1.0483929184780568e-16], [2.1344790429939e-35, -4.017407579329898e-16, 16.11226833269032]]) forces = [[ 1.42143588e-09 2.19441295e-11 -4.60815416e-10] [-1.42143588e-09 -2.19441295e-11 -4.60815416e-10] [-2.19441295e-11 1.42143588e-09 -4.60815416e-10] [ 2.19441295e-11 -1.42143588e-09 -4.60815416e-10] [-1.42143588e-09 2.19441295e-11 4.60815416e-10] [ 1.42143588e-09 -2.19441295e-11 4.60815416e-10] [ 2.19441295e-11 1.42143588e-09 4.60815416e-10] [-2.19441295e-11 -1.42143588e-09 4.60815416e-10] [-1.39951798e-10 -1.70823468e-09 2.48193911e-10] [ 1.39951798e-10 1.70823468e-09 2.48193911e-10] [ 1.70823468e-09 -1.39951798e-10 2.48193911e-10] [-1.70823468e-09 1.39951798e-10 2.48193911e-10] [ 1.39951798e-10 -1.70823468e-09 -2.48193911e-10] [-1.39951798e-10 1.70823468e-09 -2.48193911e-10] [-1.70823468e-09 -1.39951798e-10 -2.48193911e-10] [ 1.70823468e-09 1.39951798e-10 -2.48193911e-10]] stress = [ 3.23554949e-11 3.23554949e-11 2.58866494e-12 -2.33142510e-27 2.31555781e-47 1.26950927e-62] energy per atom = -3.333650406453409 =============================================== ==== 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 12:07:33 -50.978345 4.028068 BFGS: 1 12:07:33 -52.478584 1.616483 BFGS: 2 12:07:34 -52.689548 4.342700 BFGS: 3 12:07:34 -52.784867 1.874959 BFGS: 4 12:07:34 -52.880623 1.388536 BFGS: 5 12:07:35 -52.417100 4.595401 BFGS: 6 12:07:35 -52.942652 1.024983 BFGS: 7 12:07:35 -52.953485 0.859172 BFGS: 8 12:07:35 -52.982155 0.601572 BFGS: 9 12:07:36 -53.049863 0.534758 BFGS: 10 12:07:36 -53.100555 0.929520 BFGS: 11 12:07:36 -53.144550 0.931490 BFGS: 12 12:07:36 -53.182992 0.815063 BFGS: 13 12:07:37 -53.217580 0.692598 BFGS: 14 12:07:37 -53.250071 0.588185 BFGS: 15 12:07:37 -53.281459 0.507326 BFGS: 16 12:07:38 -53.312707 0.436432 BFGS: 17 12:07:38 -53.344120 0.384955 BFGS: 18 12:07:38 -53.375784 0.366812 BFGS: 19 12:07:39 -53.407761 0.363509 BFGS: 20 12:07:39 -53.440053 0.364645 BFGS: 21 12:07:39 -53.472629 0.370018 BFGS: 22 12:07:39 -53.505437 0.373222 BFGS: 23 12:07:40 -53.538417 0.374536 BFGS: 24 12:07:40 -53.571503 0.374182 BFGS: 25 12:07:40 -53.604625 0.372343 BFGS: 26 12:07:41 -53.637712 0.369163 BFGS: 27 12:07:41 -53.670692 0.364762 BFGS: 28 12:07:41 -53.703495 0.359241 BFGS: 29 12:07:41 -53.736049 0.352678 BFGS: 30 12:07:42 -53.768284 0.345140 BFGS: 31 12:07:42 -53.800154 0.336661 BFGS: 32 12:07:42 -53.831542 0.327346 BFGS: 33 12:07:43 -53.862371 0.317139 BFGS: 34 12:07:43 -53.892639 0.306212 BFGS: 35 12:07:43 -53.922255 0.297617 BFGS: 36 12:07:44 -53.951574 0.294733 BFGS: 37 12:07:44 -53.979694 0.291567 BFGS: 38 12:07:44 -54.006950 0.286792 BFGS: 39 12:07:44 -54.033293 0.282210 BFGS: 40 12:07:45 -54.056394 0.287038 BFGS: 41 12:07:45 -54.080653 0.263881 BFGS: 42 12:07:45 -54.103999 0.269312 BFGS: 43 12:07:46 -54.126053 0.252053 BFGS: 44 12:07:46 -54.146995 0.252514 BFGS: 45 12:07:46 -54.166601 0.237124 BFGS: 46 12:07:46 -54.184952 0.234295 BFGS: 47 12:07:47 -54.201900 0.218741 BFGS: 48 12:07:47 -54.217486 0.213399 BFGS: 49 12:07:47 -54.231616 0.196049 BFGS: 50 12:07:47 -54.244337 0.188264 BFGS: 51 12:07:47 -54.255623 0.166747 BFGS: 52 12:07:48 -54.265606 0.155774 BFGS: 53 12:07:48 -54.274469 0.123997 BFGS: 54 12:07:48 -54.282814 0.138734 BFGS: 55 12:07:49 -54.292210 0.166963 BFGS: 56 12:07:49 -54.303314 0.186563 BFGS: 57 12:07:49 -54.323532 0.239448 BFGS: 58 12:07:49 -54.341843 0.209753 BFGS: 59 12:07:50 -54.356864 0.202932 BFGS: 60 12:07:50 -54.374238 0.186448 BFGS: 61 12:07:50 -54.396486 0.159728 BFGS: 62 12:07:50 -54.426280 0.194911 BFGS: 63 12:07:51 -54.452422 0.343075 BFGS: 64 12:07:51 -54.468489 0.370272 BFGS: 65 12:07:51 -54.482463 0.318556 BFGS: 66 12:07:51 -54.495125 0.305944 BFGS: 67 12:07:51 -54.506795 0.247763 BFGS: 68 12:07:52 -54.517667 0.254514 BFGS: 69 12:07:52 -54.527785 0.184353 BFGS: 70 12:07:52 -54.537266 0.225007 BFGS: 71 12:07:52 -54.546075 0.135951 BFGS: 72 12:07:53 -54.554336 0.191370 BFGS: 73 12:07:53 -54.561983 0.120781 BFGS: 74 12:07:53 -54.569118 0.155934 BFGS: 75 12:07:53 -54.575702 0.113098 BFGS: 76 12:07:53 -54.581804 0.136934 BFGS: 77 12:07:53 -54.587409 0.106632 BFGS: 78 12:07:54 -54.592569 0.131655 BFGS: 79 12:07:54 -54.597274 0.102128 BFGS: 80 12:07:54 -54.601573 0.138586 BFGS: 81 12:07:54 -54.605454 0.097326 BFGS: 82 12:07:54 -54.608968 0.157513 BFGS: 83 12:07:54 -54.612098 0.097600 BFGS: 84 12:07:54 -54.614897 0.172375 BFGS: 85 12:07:54 -54.617353 0.121551 BFGS: 86 12:07:55 -54.619503 0.178042 BFGS: 87 12:07:55 -54.621357 0.144665 BFGS: 88 12:07:55 -54.622938 0.188861 BFGS: 89 12:07:55 -54.624275 0.153762 BFGS: 90 12:07:55 -54.625384 0.202978 BFGS: 91 12:07:55 -54.626329 0.138800 BFGS: 92 12:07:55 -54.627132 0.222285 BFGS: 93 12:07:56 -54.627994 0.095131 BFGS: 94 12:07:56 -54.629011 0.212460 BFGS: 95 12:07:56 -54.630534 0.028594 BFGS: 96 12:07:56 -54.631461 0.038533 BFGS: 97 12:07:56 -54.631777 0.197259 BFGS: 98 12:07:57 -54.631898 0.058119 BFGS: 99 12:07:57 -54.631952 0.033227 BFGS: 100 12:07:57 -54.631993 0.017710 BFGS: 101 12:07:57 -54.632065 0.012836 BFGS: 102 12:07:57 -54.632235 0.030310 BFGS: 103 12:07:58 -54.632461 0.037907 BFGS: 104 12:07:58 -54.632648 0.012765 BFGS: 105 12:07:58 -54.632704 0.018518 BFGS: 106 12:07:58 -54.632718 0.009713 BFGS: 107 12:07:58 -54.632724 0.010338 BFGS: 108 12:07:59 -54.632739 0.022384 BFGS: 109 12:07:59 -54.632772 0.046233 BFGS: 110 12:07:59 -54.632854 0.085052 BFGS: 111 12:07:59 -54.633053 0.142928 BFGS: 112 12:07:59 -54.633546 0.220028 BFGS: 113 12:07:59 -54.634061 0.250973 BFGS: 114 12:08:00 -54.634607 0.260598 BFGS: 115 12:08:00 -54.635174 0.258952 BFGS: 116 12:08:00 -54.635747 0.250490 BFGS: 117 12:08:00 -54.636312 0.237633 BFGS: 118 12:08:00 -54.636854 0.221756 BFGS: 119 12:08:00 -54.637364 0.203742 BFGS: 120 12:08:00 -54.637833 0.184169 BFGS: 121 12:08:01 -54.638254 0.163441 BFGS: 122 12:08:01 -54.638621 0.141831 BFGS: 123 12:08:01 -54.638932 0.119524 BFGS: 124 12:08:01 -54.639180 0.096581 BFGS: 125 12:08:01 -54.639364 0.072969 BFGS: 126 12:08:01 -54.639478 0.048437 BFGS: 127 12:08:01 -54.639518 0.022003 BFGS: 128 12:08:02 -54.639520 0.016755 BFGS: 129 12:08:02 -54.639521 0.009437 BFGS: 130 12:08:02 -54.639522 0.008145 BFGS: 131 12:08:02 -54.639521 0.000340 BFGS: 132 12:08:02 -54.639521 0.000152 BFGS: 133 12:08:02 -54.639521 0.000043 BFGS: 134 12:08:02 -54.639521 0.000048 BFGS: 135 12:08:02 -54.639521 0.000019 BFGS: 136 12:08:03 -54.639521 0.000002 BFGS: 137 12:08:03 -54.639521 0.000000 BFGS: 138 12:08:03 -54.639521 0.000000 BFGS: 139 12:08:03 -54.639521 0.000000 Minimization converged after 139 steps. Maximum force component: 2.880987881229353e-09 eV/Angstrom Maximum stress component: 5.001064413641108e-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 = [[0.84568149 0.34923644 0.1402559 ] [0.15431851 0.65076356 0.6402559 ] [0.15076356 0.34568149 0.3902559 ] [0.84923644 0.65431851 0.8902559 ] [0.65431851 0.84923644 0.1097441 ] [0.34568149 0.15076356 0.6097441 ] [0.34923644 0.84568149 0.8597441 ] [0.65076356 0.15431851 0.3597441 ] [0.93513358 0.24803479 0.21936875] [0.06486642 0.75196521 0.71936875] [0.25196521 0.43513358 0.46936875] [0.74803479 0.56486642 0.96936875] [0.56486642 0.74803479 0.03063125] [0.43513358 0.25196521 0.53063125] [0.24803479 0.93513358 0.78063125] [0.75196521 0.06486642 0.28063125]] cellpar = Cell([[5.08962957991786, 1.2263238455319984e-35, 5.609471669904525e-38], [-1.6480529132078344e-35, 5.089629579917857, -9.530571466117985e-18], [3.6874906882110016e-37, -1.859523298600353e-17, 9.176392893999402]]) forces = [[ 9.20024686e-10 1.34479289e-10 1.57840835e-10] [-9.20024686e-10 -1.34479289e-10 1.57840835e-10] [-1.34479289e-10 9.20024686e-10 1.57840835e-10] [ 1.34479289e-10 -9.20024686e-10 1.57840835e-10] [-9.20024686e-10 1.34479289e-10 -1.57840835e-10] [ 9.20024686e-10 -1.34479289e-10 -1.57840835e-10] [ 1.34479289e-10 9.20024686e-10 -1.57840835e-10] [-1.34479289e-10 -9.20024686e-10 -1.57840835e-10] [ 2.00597746e-09 2.57481354e-09 -2.88098788e-09] [-2.00597746e-09 -2.57481354e-09 -2.88098788e-09] [-2.57481354e-09 2.00597746e-09 -2.88098788e-09] [ 2.57481354e-09 -2.00597746e-09 -2.88098788e-09] [-2.00597746e-09 2.57481354e-09 2.88098788e-09] [ 2.00597746e-09 -2.57481354e-09 2.88098788e-09] [ 2.57481354e-09 2.00597746e-09 2.88098788e-09] [-2.57481354e-09 -2.00597746e-09 2.88098788e-09]] stress = [-5.00106441e-11 -5.00106441e-11 -4.27364774e-11 5.81702500e-27 -3.57285294e-48 -1.92861844e-64] energy per atom = -3.360648773828585 =============================================== ==== 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 12:08:07 -50.135310 2.955428 BFGS: 1 12:08:08 -51.254727 1.652810 BFGS: 2 12:08:08 -51.673829 1.342669 BFGS: 3 12:08:09 -51.793300 1.411148 BFGS: 4 12:08:09 -51.875712 1.125964 BFGS: 5 12:08:09 -52.008901 1.055713 BFGS: 6 12:08:09 -52.145824 1.162069 BFGS: 7 12:08:10 -52.272977 1.082917 BFGS: 8 12:08:10 -52.385835 0.849068 BFGS: 9 12:08:11 -52.483065 0.753207 BFGS: 10 12:08:11 -52.566528 0.697652 BFGS: 11 12:08:12 -52.639419 0.644861 BFGS: 12 12:08:12 -52.702997 0.604153 BFGS: 13 12:08:12 -52.759565 0.557650 BFGS: 14 12:08:13 -52.810492 0.531648 BFGS: 15 12:08:13 -52.857233 0.488813 BFGS: 16 12:08:13 -52.900164 0.470728 BFGS: 17 12:08:14 -52.940440 0.419879 BFGS: 18 12:08:14 -52.978087 0.447971 BFGS: 19 12:08:14 -53.017236 0.362941 BFGS: 20 12:08:14 -53.052215 0.405850 BFGS: 21 12:08:14 -53.086214 0.329435 BFGS: 22 12:08:15 -53.115444 0.391413 BFGS: 23 12:08:15 -53.148395 0.338233 BFGS: 24 12:08:15 -53.180654 0.359206 BFGS: 25 12:08:16 -53.212824 0.343167 BFGS: 26 12:08:16 -53.244705 0.345558 BFGS: 27 12:08:16 -53.276492 0.337391 BFGS: 28 12:08:16 -53.308063 0.334376 BFGS: 29 12:08:16 -53.339470 0.328332 BFGS: 30 12:08:16 -53.370613 0.324049 BFGS: 31 12:08:17 -53.401476 0.319311 BFGS: 32 12:08:17 -53.431958 0.315503 BFGS: 33 12:08:17 -53.462005 0.312308 BFGS: 34 12:08:17 -53.491508 0.309858 BFGS: 35 12:08:18 -53.520390 0.308483 BFGS: 36 12:08:18 -53.548535 0.307704 BFGS: 37 12:08:18 -53.575853 0.308106 BFGS: 38 12:08:18 -53.602227 0.308778 BFGS: 39 12:08:18 -53.627563 0.310501 BFGS: 40 12:08:18 -53.651749 0.311922 BFGS: 41 12:08:18 -53.674697 0.314159 BFGS: 42 12:08:19 -53.696308 0.315232 BFGS: 43 12:08:19 -53.716512 0.316998 BFGS: 44 12:08:19 -53.735223 0.316312 BFGS: 45 12:08:19 -53.752399 0.316742 BFGS: 46 12:08:19 -53.767975 0.312426 BFGS: 47 12:08:20 -53.781940 0.311354 BFGS: 48 12:08:20 -53.793796 0.300141 BFGS: 49 12:08:20 -53.804475 0.295532 BFGS: 50 12:08:20 -53.813514 0.275288 BFGS: 51 12:08:20 -53.820989 0.277788 BFGS: 52 12:08:20 -53.826907 0.215501 BFGS: 53 12:08:20 -53.831462 0.304340 BFGS: 54 12:08:21 -53.834647 0.119756 BFGS: 55 12:08:21 -53.836610 0.530169 BFGS: 56 12:08:21 -53.839770 0.151797 BFGS: 57 12:08:21 -53.851316 0.650221 BFGS: 58 12:08:21 -53.870783 0.746469 BFGS: 59 12:08:21 -53.882478 0.474809 BFGS: 60 12:08:21 -53.888764 0.592304 BFGS: 61 12:08:22 -53.894691 0.416630 BFGS: 62 12:08:22 -53.898438 0.583102 BFGS: 63 12:08:22 -53.901918 0.402125 BFGS: 64 12:08:22 -53.904483 0.527038 BFGS: 65 12:08:22 -53.907638 0.358033 BFGS: 66 12:08:23 -53.911900 0.273498 BFGS: 67 12:08:23 -53.915624 0.163652 BFGS: 68 12:08:23 -53.917113 0.260245 BFGS: 69 12:08:23 -53.918494 0.251519 BFGS: 70 12:08:23 -53.920087 0.178233 BFGS: 71 12:08:24 -53.922410 0.102844 BFGS: 72 12:08:24 -53.924661 0.102189 BFGS: 73 12:08:24 -53.926909 0.100208 BFGS: 74 12:08:24 -53.929094 0.097429 BFGS: 75 12:08:24 -53.931150 0.094680 BFGS: 76 12:08:24 -53.933062 0.117944 BFGS: 77 12:08:24 -53.934871 0.159194 BFGS: 78 12:08:25 -53.936659 0.211108 BFGS: 79 12:08:25 -53.938518 0.268720 BFGS: 80 12:08:25 -53.940527 0.327432 BFGS: 81 12:08:25 -53.942731 0.384142 BFGS: 82 12:08:25 -53.945152 0.437592 BFGS: 83 12:08:25 -53.947797 0.487492 BFGS: 84 12:08:25 -53.950663 0.534170 BFGS: 85 12:08:26 -53.953747 0.578016 BFGS: 86 12:08:26 -53.957044 0.619498 BFGS: 87 12:08:26 -53.960549 0.658952 BFGS: 88 12:08:26 -53.964257 0.696696 BFGS: 89 12:08:26 -53.968165 0.732925 BFGS: 90 12:08:27 -53.972269 0.767799 BFGS: 91 12:08:27 -53.976567 0.801368 BFGS: 92 12:08:27 -53.981058 0.833614 BFGS: 93 12:08:27 -53.985738 0.864394 BFGS: 94 12:08:27 -53.990605 0.893450 BFGS: 95 12:08:28 -53.995649 0.920342 BFGS: 96 12:08:28 -54.000854 0.944325 BFGS: 97 12:08:28 -54.006177 0.963808 BFGS: 98 12:08:28 -54.011325 0.962894 BFGS: 99 12:08:28 -54.016430 0.944797 BFGS: 100 12:08:29 -54.023511 0.878631 BFGS: 101 12:08:29 -54.029724 0.808709 BFGS: 102 12:08:29 -54.035900 0.734271 BFGS: 103 12:08:29 -54.041733 0.663127 BFGS: 104 12:08:29 -54.047242 0.597437 BFGS: 105 12:08:30 -54.052462 0.537371 BFGS: 106 12:08:30 -54.057430 0.482493 BFGS: 107 12:08:30 -54.062176 0.432187 BFGS: 108 12:08:30 -54.066724 0.385947 BFGS: 109 12:08:30 -54.071094 0.343294 BFGS: 110 12:08:31 -54.075301 0.303904 BFGS: 111 12:08:31 -54.079355 0.267480 BFGS: 112 12:08:31 -54.083267 0.233895 BFGS: 113 12:08:31 -54.087047 0.202964 BFGS: 114 12:08:31 -54.090700 0.174851 BFGS: 115 12:08:31 -54.094235 0.149362 BFGS: 116 12:08:32 -54.097653 0.127471 BFGS: 117 12:08:32 -54.100972 0.108272 BFGS: 118 12:08:32 -54.104166 0.095655 BFGS: 119 12:08:32 -54.107323 0.084742 BFGS: 120 12:08:32 -54.110222 0.084790 BFGS: 121 12:08:33 -54.113445 0.105278 BFGS: 122 12:08:33 -54.116093 0.095149 BFGS: 123 12:08:33 -54.118928 0.117633 BFGS: 124 12:08:33 -54.121569 0.126304 BFGS: 125 12:08:33 -54.124174 0.142016 BFGS: 126 12:08:34 -54.126688 0.154282 BFGS: 127 12:08:34 -54.129141 0.168030 BFGS: 128 12:08:34 -54.131523 0.180255 BFGS: 129 12:08:34 -54.133843 0.192694 BFGS: 130 12:08:34 -54.136100 0.204072 BFGS: 131 12:08:34 -54.138299 0.215316 BFGS: 132 12:08:35 -54.140441 0.225644 BFGS: 133 12:08:35 -54.142530 0.235764 BFGS: 134 12:08:35 -54.144565 0.245003 BFGS: 135 12:08:35 -54.146550 0.254090 BFGS: 136 12:08:35 -54.148486 0.262234 BFGS: 137 12:08:35 -54.150376 0.270421 BFGS: 138 12:08:36 -54.152218 0.277421 BFGS: 139 12:08:36 -54.154019 0.284957 BFGS: 140 12:08:36 -54.155773 0.290571 BFGS: 141 12:08:36 -54.157491 0.298079 BFGS: 142 12:08:36 -54.159160 0.301336 BFGS: 143 12:08:36 -54.160803 0.310894 BFGS: 144 12:08:36 -54.162384 0.308016 BFGS: 145 12:08:37 -54.163968 0.327198 BFGS: 146 12:08:37 -54.165447 0.308185 BFGS: 147 12:08:37 -54.166978 0.341404 BFGS: 148 12:08:37 -54.168389 0.323971 BFGS: 149 12:08:37 -54.169816 0.339814 BFGS: 150 12:08:37 -54.171179 0.335579 BFGS: 151 12:08:38 -54.172522 0.342232 BFGS: 152 12:08:38 -54.173822 0.341756 BFGS: 153 12:08:38 -54.175094 0.345401 BFGS: 154 12:08:38 -54.176328 0.345659 BFGS: 155 12:08:38 -54.177532 0.347963 BFGS: 156 12:08:38 -54.178699 0.348117 BFGS: 157 12:08:38 -54.179836 0.349626 BFGS: 158 12:08:39 -54.180937 0.349387 BFGS: 159 12:08:39 -54.182006 0.350356 BFGS: 160 12:08:39 -54.183040 0.349561 BFGS: 161 12:08:39 -54.184041 0.350199 BFGS: 162 12:08:39 -54.186988 0.370387 BFGS: 163 12:08:40 -54.187906 0.346318 BFGS: 164 12:08:40 -54.188824 0.362556 BFGS: 165 12:08:40 -54.189681 0.347427 BFGS: 166 12:08:40 -54.190519 0.356384 BFGS: 167 12:08:40 -54.191314 0.346806 BFGS: 168 12:08:40 -54.192081 0.351051 BFGS: 169 12:08:40 -54.192809 0.344054 BFGS: 170 12:08:41 -54.193505 0.345936 BFGS: 171 12:08:41 -54.194163 0.339787 BFGS: 172 12:08:41 -54.194788 0.340539 BFGS: 173 12:08:41 -54.195376 0.334270 BFGS: 174 12:08:41 -54.195929 0.334654 BFGS: 175 12:08:41 -54.196444 0.327475 BFGS: 176 12:08:41 -54.196925 0.328289 BFGS: 177 12:08:41 -54.196957 0.319027 BFGS: 178 12:08:41 -54.197363 0.324205 BFGS: 179 12:08:42 -54.197728 0.307686 BFGS: 180 12:08:42 -54.198063 0.317948 BFGS: 181 12:08:42 -54.198360 0.294194 BFGS: 182 12:08:42 -54.198627 0.309199 BFGS: 183 12:08:42 -54.198862 0.281500 BFGS: 184 12:08:42 -54.199075 0.294149 BFGS: 185 12:08:42 -54.199273 0.265643 BFGS: 186 12:08:42 -54.199488 0.273212 BFGS: 187 12:08:42 -54.199788 0.229704 BFGS: 188 12:08:42 -54.200301 0.232248 BFGS: 189 12:08:42 -54.195862 0.145582 BFGS: 190 12:08:42 -54.201974 0.126344 BFGS: 191 12:08:43 -54.202394 0.073689 BFGS: 192 12:08:43 -54.202768 0.059161 BFGS: 193 12:08:43 -54.203117 0.047775 BFGS: 194 12:08:43 -54.203442 0.040292 BFGS: 195 12:08:43 -54.203744 0.034737 BFGS: 196 12:08:43 -54.204022 0.030462 BFGS: 197 12:08:43 -54.204277 0.027020 BFGS: 198 12:08:43 -54.204507 0.024146 BFGS: 199 12:08:44 -54.204712 0.021648 BFGS: 200 12:08:44 -54.204891 0.019370 BFGS: 201 12:08:44 -54.205043 0.017184 BFGS: 202 12:08:44 -54.205168 0.015005 BFGS: 203 12:08:44 -54.205264 0.012937 BFGS: 204 12:08:44 -54.205330 0.011881 BFGS: 205 12:08:44 -54.205367 0.015312 BFGS: 206 12:08:44 -54.205387 0.020341 BFGS: 207 12:08:45 -54.205453 0.032452 BFGS: 208 12:08:45 -54.205494 0.028580 BFGS: 209 12:08:45 -54.205515 0.011330 BFGS: 210 12:08:45 -54.205520 0.003680 BFGS: 211 12:08:45 -54.205523 0.006493 BFGS: 212 12:08:45 -54.205524 0.011209 BFGS: 213 12:08:45 -54.205525 0.013225 BFGS: 214 12:08:45 -54.205525 0.011106 BFGS: 215 12:08:46 -54.205528 0.006549 BFGS: 216 12:08:46 -54.205536 0.004321 BFGS: 217 12:08:46 -54.205970 0.018498 BFGS: 218 12:08:46 -54.206029 0.044101 BFGS: 219 12:08:46 -54.206206 0.088832 BFGS: 220 12:08:46 -54.206503 0.129866 BFGS: 221 12:08:46 -54.207082 0.147120 BFGS: 222 12:08:47 -54.207649 0.105234 BFGS: 223 12:08:47 -54.207509 0.030400 BFGS: 224 12:08:47 -54.207546 0.005329 BFGS: 225 12:08:47 -54.207548 0.000717 BFGS: 226 12:08:47 -54.207547 0.000232 BFGS: 227 12:08:47 -54.207547 0.000141 BFGS: 228 12:08:47 -54.207547 0.000013 BFGS: 229 12:08:47 -54.207547 0.000002 BFGS: 230 12:08:48 -54.207547 0.000001 BFGS: 231 12:08:48 -54.207547 0.000000 BFGS: 232 12:08:48 -54.207547 0.000000 BFGS: 233 12:08:48 -54.207547 0.000000 Minimization converged after 233 steps. Maximum force component: 2.5970003819981748e-09 eV/Angstrom Maximum stress component: 5.4631182902905534e-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 = [[0.80486847 0.35528108 0.00230431] [0.19513153 0.64471892 0.50230431] [0.14471892 0.30486847 0.25230431] [0.85528108 0.69513153 0.75230431] [0.69513153 0.85528108 0.24769569] [0.30486847 0.14471892 0.74769569] [0.35528108 0.80486847 0.99769569] [0.64471892 0.19513153 0.49769569] [0.1884429 0.05077206 0.27188238] [0.8115571 0.94922794 0.77188238] [0.44922794 0.6884429 0.52188238] [0.55077206 0.3115571 0.02188238] [0.3115571 0.55077206 0.97811762] [0.6884429 0.44922794 0.47811762] [0.05077206 0.1884429 0.72811762] [0.94922794 0.8115571 0.22811762]] cellpar = Cell([[3.6722217940046296, -2.4516139638686035e-36, -3.6834080459520896e-34], [-3.1186277742401044e-36, 3.6722217940046393, -3.2901946803228983e-16], [-1.3728327899683705e-33, -1.0157770854971213e-15, 16.112268333415926]]) forces = [[-1.10596742e-10 -7.46379689e-11 -4.53990355e-11] [ 1.10596742e-10 7.46379689e-11 -4.53990355e-11] [ 7.46379689e-11 -1.10596742e-10 -4.53990355e-11] [-7.46379689e-11 1.10596742e-10 -4.53990355e-11] [ 1.10596742e-10 -7.46379689e-11 4.53990355e-11] [-1.10596742e-10 7.46379689e-11 4.53990355e-11] [-7.46379689e-11 -1.10596742e-10 4.53990355e-11] [ 7.46379689e-11 1.10596742e-10 4.53990355e-11] [ 2.41824604e-09 2.59700038e-09 2.14368612e-09] [-2.41824604e-09 -2.59700038e-09 2.14368612e-09] [-2.59700038e-09 2.41824604e-09 2.14368612e-09] [ 2.59700038e-09 -2.41824604e-09 2.14368612e-09] [-2.41824604e-09 2.59700038e-09 -2.14368612e-09] [ 2.41824604e-09 -2.59700038e-09 -2.14368612e-09] [ 2.59700038e-09 2.41824604e-09 -2.14368612e-09] [-2.59700038e-09 -2.41824604e-09 -2.14368612e-09]] stress = [-5.46311829e-11 -5.46311829e-11 -2.53988616e-11 -7.92835330e-27 3.70062982e-44 -4.08600412e-60] energy per atom = -3.3336504064535926 =============================================== 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