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 16:28:32 -50.241861 2.7783 BFGS: 1 16:28:33 -51.205199 1.6340 BFGS: 2 16:28:33 -51.613209 1.3077 BFGS: 3 16:28:34 -51.743132 1.2220 BFGS: 4 16:28:34 -51.636893 4.3731 BFGS: 5 16:28:34 -51.905643 0.9720 BFGS: 6 16:28:35 -52.033847 0.9999 BFGS: 7 16:28:35 -52.164334 0.9826 BFGS: 8 16:28:35 -52.283013 1.0373 BFGS: 9 16:28:35 -52.390326 0.9957 BFGS: 10 16:28:35 -52.486257 0.8644 BFGS: 11 16:28:35 -52.571291 0.7490 BFGS: 12 16:28:35 -52.647072 0.6948 BFGS: 13 16:28:35 -52.715723 0.6478 BFGS: 14 16:28:35 -52.777879 0.6075 BFGS: 15 16:28:35 -52.835305 0.5715 BFGS: 16 16:28:35 -52.888721 0.5468 BFGS: 17 16:28:35 -52.938710 0.5189 BFGS: 18 16:28:35 -52.985731 0.5102 BFGS: 19 16:28:35 -53.030399 0.4864 BFGS: 20 16:28:35 -53.072967 0.4824 BFGS: 21 16:28:35 -53.113907 0.4570 BFGS: 22 16:28:35 -53.155460 0.4780 BFGS: 23 16:28:35 -53.193885 0.4028 BFGS: 24 16:28:35 -53.230978 0.4684 BFGS: 25 16:28:35 -53.267265 0.3753 BFGS: 26 16:28:36 -53.298236 0.4649 BFGS: 27 16:28:36 -53.332689 0.3708 BFGS: 28 16:28:36 -53.365523 0.4045 BFGS: 29 16:28:36 -53.397858 0.3687 BFGS: 30 16:28:36 -53.429102 0.3711 BFGS: 31 16:28:36 -53.459619 0.3502 BFGS: 32 16:28:36 -53.489142 0.3417 BFGS: 33 16:28:36 -53.517788 0.3246 BFGS: 34 16:28:36 -53.545404 0.3120 BFGS: 35 16:28:36 -53.572010 0.2962 BFGS: 36 16:28:36 -53.597496 0.2824 BFGS: 37 16:28:36 -53.621843 0.2678 BFGS: 38 16:28:36 -53.644959 0.2545 BFGS: 39 16:28:36 -53.666814 0.2418 BFGS: 40 16:28:36 -53.687330 0.2304 BFGS: 41 16:28:36 -53.706479 0.2206 BFGS: 42 16:28:36 -53.724200 0.2122 BFGS: 43 16:28:36 -53.740477 0.2062 BFGS: 44 16:28:37 -53.755272 0.2011 BFGS: 45 16:28:37 -53.768587 0.1991 BFGS: 46 16:28:37 -53.780414 0.1968 BFGS: 47 16:28:37 -53.790785 0.1980 BFGS: 48 16:28:37 -53.799728 0.1964 BFGS: 49 16:28:37 -53.807002 0.2003 BFGS: 50 16:28:37 -53.813356 0.1908 BFGS: 51 16:28:37 -53.818664 0.2065 BFGS: 52 16:28:37 -53.823164 0.1675 BFGS: 53 16:28:37 -53.827444 0.2425 BFGS: 54 16:28:37 -53.832224 0.1110 BFGS: 55 16:28:37 -53.838300 0.4236 BFGS: 56 16:28:37 -53.847311 0.2981 BFGS: 57 16:28:37 -53.862063 0.3530 BFGS: 58 16:28:37 -53.886346 0.2944 BFGS: 59 16:28:37 -53.903710 0.1079 BFGS: 60 16:28:38 -53.915186 0.1130 BFGS: 61 16:28:38 -53.922950 0.2441 BFGS: 62 16:28:38 -53.929097 0.1102 BFGS: 63 16:28:38 -53.933076 0.1621 BFGS: 64 16:28:38 -53.935528 0.1582 BFGS: 65 16:28:38 -53.936844 0.2177 BFGS: 66 16:28:38 -53.937560 0.1702 BFGS: 67 16:28:38 -53.939620 0.1103 BFGS: 68 16:28:38 -53.941565 0.2560 BFGS: 69 16:28:38 -53.943020 0.3509 BFGS: 70 16:28:38 -53.946306 0.3501 BFGS: 71 16:28:38 -53.950251 0.2092 BFGS: 72 16:28:38 -53.954297 0.1402 BFGS: 73 16:28:38 -53.958553 0.1151 BFGS: 74 16:28:38 -53.962939 0.1123 BFGS: 75 16:28:38 -53.967381 0.1087 BFGS: 76 16:28:38 -53.971827 0.1050 BFGS: 77 16:28:38 -53.976245 0.1013 BFGS: 78 16:28:38 -53.980615 0.0979 BFGS: 79 16:28:38 -53.984927 0.0946 BFGS: 80 16:28:38 -53.989180 0.0921 BFGS: 81 16:28:38 -53.993369 0.0891 BFGS: 82 16:28:38 -53.997509 0.0881 BFGS: 83 16:28:38 -54.001581 0.0843 BFGS: 84 16:28:38 -54.005626 0.0868 BFGS: 85 16:28:38 -54.009575 0.0801 BFGS: 86 16:28:38 -54.013519 0.0837 BFGS: 87 16:28:38 -54.017391 0.0809 BFGS: 88 16:28:38 -54.021246 0.0831 BFGS: 89 16:28:39 -54.025068 0.0845 BFGS: 90 16:28:39 -54.028873 0.0874 BFGS: 91 16:28:39 -54.032656 0.0892 BFGS: 92 16:28:39 -54.036424 0.0916 BFGS: 93 16:28:39 -54.040177 0.0933 BFGS: 94 16:28:39 -54.043916 0.0954 BFGS: 95 16:28:39 -54.047643 0.0969 BFGS: 96 16:28:39 -54.051358 0.0986 BFGS: 97 16:28:39 -54.055061 0.0998 BFGS: 98 16:28:39 -54.058754 0.1013 BFGS: 99 16:28:39 -54.062433 0.1021 BFGS: 100 16:28:39 -54.066101 0.1035 BFGS: 101 16:28:39 -54.069755 0.1038 BFGS: 102 16:28:39 -54.073396 0.1052 BFGS: 103 16:28:39 -54.077020 0.1046 BFGS: 104 16:28:39 -54.080629 0.1067 BFGS: 105 16:28:39 -54.084216 0.1043 BFGS: 106 16:28:39 -54.087786 0.1091 BFGS: 107 16:28:39 -54.091327 0.1031 BFGS: 108 16:28:39 -54.094845 0.1104 BFGS: 109 16:28:39 -54.098330 0.1032 BFGS: 110 16:28:40 -54.101788 0.1064 BFGS: 111 16:28:40 -54.105213 0.1032 BFGS: 112 16:28:40 -54.108606 0.1039 BFGS: 113 16:28:40 -54.111964 0.1021 BFGS: 114 16:28:40 -54.115286 0.1018 BFGS: 115 16:28:40 -54.118569 0.1003 BFGS: 116 16:28:40 -54.121809 0.0995 BFGS: 117 16:28:40 -54.125006 0.0980 BFGS: 118 16:28:40 -54.128156 0.0970 BFGS: 119 16:28:40 -54.131256 0.0954 BFGS: 120 16:28:40 -54.134304 0.0942 BFGS: 121 16:28:40 -54.137299 0.0926 BFGS: 122 16:28:40 -54.140235 0.0912 BFGS: 123 16:28:40 -54.143114 0.0897 BFGS: 124 16:28:40 -54.145928 0.0879 BFGS: 125 16:28:40 -54.148681 0.0870 BFGS: 126 16:28:40 -54.151363 0.0843 BFGS: 127 16:28:40 -54.153982 0.0856 BFGS: 128 16:28:40 -54.156522 0.0804 BFGS: 129 16:28:41 -54.158998 0.0835 BFGS: 130 16:28:41 -54.161391 0.0766 BFGS: 131 16:28:41 -54.163714 0.0791 BFGS: 132 16:28:41 -54.165953 0.0739 BFGS: 133 16:28:41 -54.168117 0.0755 BFGS: 134 16:28:41 -54.170197 0.0715 BFGS: 135 16:28:41 -54.172197 0.0726 BFGS: 136 16:28:41 -54.174111 0.0692 BFGS: 137 16:28:41 -54.175943 0.0703 BFGS: 138 16:28:41 -54.177688 0.0670 BFGS: 139 16:28:41 -54.179347 0.0687 BFGS: 140 16:28:41 -54.180919 0.0650 BFGS: 141 16:28:41 -54.182405 0.0678 BFGS: 142 16:28:41 -54.183801 0.0629 BFGS: 143 16:28:41 -54.185112 0.0681 BFGS: 144 16:28:41 -54.186332 0.0603 BFGS: 145 16:28:41 -54.189879 0.0509 BFGS: 146 16:28:41 -54.190937 0.0716 BFGS: 147 16:28:41 -54.191895 0.0487 BFGS: 148 16:28:41 -54.192772 0.0710 BFGS: 149 16:28:41 -54.193563 0.0518 BFGS: 150 16:28:41 -54.194269 0.0674 BFGS: 151 16:28:41 -54.194894 0.0556 BFGS: 152 16:28:41 -54.195437 0.0652 BFGS: 153 16:28:41 -54.195903 0.0578 BFGS: 154 16:28:41 -54.196294 0.0643 BFGS: 155 16:28:41 -54.196614 0.0585 BFGS: 156 16:28:41 -54.196867 0.0635 BFGS: 157 16:28:41 -54.197058 0.0572 BFGS: 158 16:28:41 -54.196777 0.0624 BFGS: 159 16:28:41 -54.196866 0.0491 BFGS: 160 16:28:41 -54.196930 0.0628 BFGS: 161 16:28:41 -54.196996 0.0329 BFGS: 162 16:28:42 -54.197092 0.0407 BFGS: 163 16:28:42 -54.197226 0.0178 BFGS: 164 16:28:42 -54.197390 0.0094 BFGS: 165 16:28:42 -54.197491 0.0341 BFGS: 166 16:28:42 -54.197505 0.0219 BFGS: 167 16:28:42 -54.197517 0.0156 BFGS: 168 16:28:42 -54.197526 0.0082 BFGS: 169 16:28:42 -54.197565 0.0086 BFGS: 170 16:28:42 -54.197654 0.0337 BFGS: 171 16:28:42 -54.198296 0.0726 BFGS: 172 16:28:42 -54.198772 0.1101 BFGS: 173 16:28:42 -54.199196 0.1151 BFGS: 174 16:28:42 -54.199476 0.1187 BFGS: 175 16:28:42 -54.199713 0.1206 BFGS: 176 16:28:42 -54.199931 0.1214 BFGS: 177 16:28:42 -54.200139 0.1214 BFGS: 178 16:28:42 -54.200343 0.1209 BFGS: 179 16:28:42 -54.200549 0.1199 BFGS: 180 16:28:42 -54.200765 0.1185 BFGS: 181 16:28:42 -54.200999 0.1167 BFGS: 182 16:28:42 -54.201260 0.1143 BFGS: 183 16:28:42 -54.201562 0.1112 BFGS: 184 16:28:42 -54.201923 0.1072 BFGS: 185 16:28:42 -54.202369 0.1019 BFGS: 186 16:28:42 -54.202943 0.0945 BFGS: 187 16:28:43 -54.203740 0.0831 BFGS: 188 16:28:43 -54.204900 0.0623 BFGS: 189 16:28:43 -54.205867 0.0392 BFGS: 190 16:28:43 -54.206019 0.0280 BFGS: 191 16:28:43 -54.206358 0.0251 BFGS: 192 16:28:43 -54.206628 0.0237 BFGS: 193 16:28:43 -54.206855 0.0227 BFGS: 194 16:28:43 -54.207049 0.0203 BFGS: 195 16:28:43 -54.207210 0.0177 BFGS: 196 16:28:43 -54.207341 0.0140 BFGS: 197 16:28:43 -54.207440 0.0102 BFGS: 198 16:28:43 -54.207508 0.0059 BFGS: 199 16:28:43 -54.207543 0.0017 BFGS: 200 16:28:43 -54.207547 0.0002 BFGS: 201 16:28:43 -54.207547 0.0000 BFGS: 202 16:28:43 -54.207547 0.0000 BFGS: 203 16:28:43 -54.207547 0.0000 BFGS: 204 16:28:43 -54.207547 0.0000 BFGS: 205 16:28:43 -54.207547 0.0000 BFGS: 206 16:28:43 -54.207547 0.0000 BFGS: 207 16:28:43 -54.207547 0.0000 BFGS: 208 16:28:43 -54.207547 0.0000 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 16:28:45 -50.978345 4.0281 BFGS: 1 16:28:45 -52.478584 1.6165 BFGS: 2 16:28:45 -52.689548 4.3427 BFGS: 3 16:28:45 -52.784867 1.8750 BFGS: 4 16:28:45 -52.880623 1.3885 BFGS: 5 16:28:45 -52.417100 4.5954 BFGS: 6 16:28:45 -52.942652 1.0250 BFGS: 7 16:28:45 -52.953485 0.8592 BFGS: 8 16:28:45 -52.982155 0.6016 BFGS: 9 16:28:45 -53.049863 0.5348 BFGS: 10 16:28:45 -53.100555 0.9295 BFGS: 11 16:28:45 -53.144550 0.9315 BFGS: 12 16:28:45 -53.182992 0.8151 BFGS: 13 16:28:45 -53.217580 0.6926 BFGS: 14 16:28:45 -53.250071 0.5882 BFGS: 15 16:28:45 -53.281459 0.5073 BFGS: 16 16:28:45 -53.312707 0.4364 BFGS: 17 16:28:45 -53.344120 0.3850 BFGS: 18 16:28:45 -53.375784 0.3668 BFGS: 19 16:28:45 -53.407761 0.3635 BFGS: 20 16:28:45 -53.440053 0.3646 BFGS: 21 16:28:45 -53.472629 0.3700 BFGS: 22 16:28:45 -53.505437 0.3732 BFGS: 23 16:28:46 -53.538417 0.3745 BFGS: 24 16:28:46 -53.571503 0.3742 BFGS: 25 16:28:46 -53.604625 0.3723 BFGS: 26 16:28:46 -53.637712 0.3692 BFGS: 27 16:28:46 -53.670692 0.3648 BFGS: 28 16:28:46 -53.703495 0.3592 BFGS: 29 16:28:46 -53.736049 0.3527 BFGS: 30 16:28:46 -53.768284 0.3451 BFGS: 31 16:28:46 -53.800154 0.3367 BFGS: 32 16:28:46 -53.831542 0.3273 BFGS: 33 16:28:46 -53.862371 0.3171 BFGS: 34 16:28:46 -53.892639 0.3062 BFGS: 35 16:28:46 -53.922255 0.2976 BFGS: 36 16:28:46 -53.951574 0.2947 BFGS: 37 16:28:46 -53.979694 0.2916 BFGS: 38 16:28:46 -54.006950 0.2868 BFGS: 39 16:28:46 -54.033293 0.2822 BFGS: 40 16:28:46 -54.056394 0.2870 BFGS: 41 16:28:46 -54.080653 0.2639 BFGS: 42 16:28:46 -54.103999 0.2693 BFGS: 43 16:28:46 -54.126053 0.2521 BFGS: 44 16:28:46 -54.146995 0.2525 BFGS: 45 16:28:46 -54.166601 0.2371 BFGS: 46 16:28:46 -54.184952 0.2343 BFGS: 47 16:28:46 -54.201900 0.2187 BFGS: 48 16:28:46 -54.217486 0.2134 BFGS: 49 16:28:46 -54.231616 0.1960 BFGS: 50 16:28:46 -54.244337 0.1883 BFGS: 51 16:28:46 -54.255623 0.1667 BFGS: 52 16:28:46 -54.265606 0.1558 BFGS: 53 16:28:46 -54.274469 0.1240 BFGS: 54 16:28:46 -54.282814 0.1387 BFGS: 55 16:28:47 -54.292210 0.1670 BFGS: 56 16:28:47 -54.303314 0.1866 BFGS: 57 16:28:47 -54.323532 0.2394 BFGS: 58 16:28:47 -54.341843 0.2098 BFGS: 59 16:28:47 -54.356864 0.2029 BFGS: 60 16:28:47 -54.374238 0.1864 BFGS: 61 16:28:47 -54.396486 0.1597 BFGS: 62 16:28:47 -54.426280 0.1949 BFGS: 63 16:28:47 -54.452422 0.3431 BFGS: 64 16:28:47 -54.468489 0.3703 BFGS: 65 16:28:47 -54.482463 0.3186 BFGS: 66 16:28:47 -54.495125 0.3059 BFGS: 67 16:28:47 -54.506795 0.2478 BFGS: 68 16:28:47 -54.517667 0.2545 BFGS: 69 16:28:47 -54.527785 0.1844 BFGS: 70 16:28:47 -54.537266 0.2250 BFGS: 71 16:28:47 -54.546075 0.1360 BFGS: 72 16:28:47 -54.554336 0.1914 BFGS: 73 16:28:47 -54.561983 0.1208 BFGS: 74 16:28:47 -54.569118 0.1559 BFGS: 75 16:28:47 -54.575702 0.1131 BFGS: 76 16:28:47 -54.581804 0.1369 BFGS: 77 16:28:47 -54.587409 0.1066 BFGS: 78 16:28:47 -54.592569 0.1317 BFGS: 79 16:28:47 -54.597274 0.1021 BFGS: 80 16:28:47 -54.601573 0.1386 BFGS: 81 16:28:47 -54.605454 0.0973 BFGS: 82 16:28:47 -54.608968 0.1575 BFGS: 83 16:28:47 -54.612098 0.0976 BFGS: 84 16:28:48 -54.614897 0.1724 BFGS: 85 16:28:48 -54.617353 0.1216 BFGS: 86 16:28:48 -54.619503 0.1780 BFGS: 87 16:28:48 -54.621357 0.1447 BFGS: 88 16:28:48 -54.622938 0.1889 BFGS: 89 16:28:48 -54.624275 0.1538 BFGS: 90 16:28:48 -54.625384 0.2030 BFGS: 91 16:28:48 -54.626329 0.1388 BFGS: 92 16:28:48 -54.627132 0.2223 BFGS: 93 16:28:48 -54.627994 0.0951 BFGS: 94 16:28:48 -54.629011 0.2125 BFGS: 95 16:28:48 -54.630534 0.0286 BFGS: 96 16:28:48 -54.631461 0.0385 BFGS: 97 16:28:48 -54.631777 0.1973 BFGS: 98 16:28:48 -54.631898 0.0581 BFGS: 99 16:28:48 -54.631952 0.0332 BFGS: 100 16:28:48 -54.631993 0.0177 BFGS: 101 16:28:48 -54.632065 0.0128 BFGS: 102 16:28:48 -54.632235 0.0303 BFGS: 103 16:28:48 -54.632461 0.0379 BFGS: 104 16:28:48 -54.632648 0.0128 BFGS: 105 16:28:48 -54.632704 0.0185 BFGS: 106 16:28:48 -54.632718 0.0097 BFGS: 107 16:28:48 -54.632724 0.0103 BFGS: 108 16:28:48 -54.632739 0.0224 BFGS: 109 16:28:48 -54.632772 0.0462 BFGS: 110 16:28:48 -54.632854 0.0851 BFGS: 111 16:28:48 -54.633053 0.1429 BFGS: 112 16:28:48 -54.633546 0.2200 BFGS: 113 16:28:48 -54.634061 0.2510 BFGS: 114 16:28:48 -54.634607 0.2606 BFGS: 115 16:28:48 -54.635174 0.2590 BFGS: 116 16:28:48 -54.635747 0.2505 BFGS: 117 16:28:48 -54.636312 0.2376 BFGS: 118 16:28:48 -54.636854 0.2218 BFGS: 119 16:28:48 -54.637364 0.2037 BFGS: 120 16:28:48 -54.637833 0.1842 BFGS: 121 16:28:48 -54.638254 0.1634 BFGS: 122 16:28:49 -54.638621 0.1418 BFGS: 123 16:28:49 -54.638932 0.1195 BFGS: 124 16:28:49 -54.639180 0.0966 BFGS: 125 16:28:49 -54.639364 0.0730 BFGS: 126 16:28:49 -54.639478 0.0484 BFGS: 127 16:28:49 -54.639518 0.0220 BFGS: 128 16:28:49 -54.639520 0.0168 BFGS: 129 16:28:49 -54.639521 0.0094 BFGS: 130 16:28:49 -54.639522 0.0081 BFGS: 131 16:28:49 -54.639521 0.0003 BFGS: 132 16:28:49 -54.639521 0.0002 BFGS: 133 16:28:49 -54.639521 0.0000 BFGS: 134 16:28:49 -54.639521 0.0000 BFGS: 135 16:28:49 -54.639521 0.0000 BFGS: 136 16:28:49 -54.639521 0.0000 BFGS: 137 16:28:49 -54.639521 0.0000 BFGS: 138 16:28:49 -54.639521 0.0000 BFGS: 139 16:28:49 -54.639521 0.0000 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 16:28:50 -50.135310 2.9554 BFGS: 1 16:28:51 -51.254727 1.6528 BFGS: 2 16:28:51 -51.673829 1.3427 BFGS: 3 16:28:51 -51.793300 1.4111 BFGS: 4 16:28:51 -51.875712 1.1260 BFGS: 5 16:28:51 -52.008901 1.0557 BFGS: 6 16:28:52 -52.145824 1.1621 BFGS: 7 16:28:52 -52.272977 1.0829 BFGS: 8 16:28:52 -52.385835 0.8491 BFGS: 9 16:28:52 -52.483065 0.7532 BFGS: 10 16:28:52 -52.566528 0.6977 BFGS: 11 16:28:52 -52.639419 0.6449 BFGS: 12 16:28:52 -52.702997 0.6042 BFGS: 13 16:28:52 -52.759565 0.5576 BFGS: 14 16:28:52 -52.810492 0.5316 BFGS: 15 16:28:53 -52.857233 0.4888 BFGS: 16 16:28:53 -52.900164 0.4707 BFGS: 17 16:28:53 -52.940440 0.4199 BFGS: 18 16:28:53 -52.978087 0.4480 BFGS: 19 16:28:53 -53.017236 0.3629 BFGS: 20 16:28:53 -53.052215 0.4058 BFGS: 21 16:28:53 -53.086214 0.3294 BFGS: 22 16:28:53 -53.115444 0.3914 BFGS: 23 16:28:53 -53.148395 0.3382 BFGS: 24 16:28:53 -53.180654 0.3592 BFGS: 25 16:28:53 -53.212824 0.3432 BFGS: 26 16:28:53 -53.244705 0.3456 BFGS: 27 16:28:54 -53.276492 0.3374 BFGS: 28 16:28:54 -53.308063 0.3344 BFGS: 29 16:28:54 -53.339470 0.3283 BFGS: 30 16:28:54 -53.370613 0.3240 BFGS: 31 16:28:54 -53.401476 0.3193 BFGS: 32 16:28:54 -53.431958 0.3155 BFGS: 33 16:28:54 -53.462005 0.3123 BFGS: 34 16:28:54 -53.491508 0.3099 BFGS: 35 16:28:54 -53.520390 0.3085 BFGS: 36 16:28:54 -53.548535 0.3077 BFGS: 37 16:28:54 -53.575853 0.3081 BFGS: 38 16:28:54 -53.602227 0.3088 BFGS: 39 16:28:54 -53.627563 0.3105 BFGS: 40 16:28:54 -53.651749 0.3119 BFGS: 41 16:28:55 -53.674697 0.3142 BFGS: 42 16:28:55 -53.696308 0.3152 BFGS: 43 16:28:55 -53.716512 0.3170 BFGS: 44 16:28:55 -53.735223 0.3163 BFGS: 45 16:28:55 -53.752399 0.3167 BFGS: 46 16:28:55 -53.767975 0.3124 BFGS: 47 16:28:55 -53.781940 0.3114 BFGS: 48 16:28:55 -53.793796 0.3001 BFGS: 49 16:28:55 -53.804475 0.2955 BFGS: 50 16:28:55 -53.813514 0.2753 BFGS: 51 16:28:55 -53.820989 0.2778 BFGS: 52 16:28:55 -53.826907 0.2155 BFGS: 53 16:28:55 -53.831462 0.3043 BFGS: 54 16:28:55 -53.834647 0.1198 BFGS: 55 16:28:55 -53.836610 0.5302 BFGS: 56 16:28:55 -53.839770 0.1518 BFGS: 57 16:28:55 -53.851316 0.6502 BFGS: 58 16:28:55 -53.870783 0.7465 BFGS: 59 16:28:55 -53.882478 0.4748 BFGS: 60 16:28:55 -53.888764 0.5923 BFGS: 61 16:28:55 -53.894691 0.4166 BFGS: 62 16:28:55 -53.898438 0.5831 BFGS: 63 16:28:55 -53.901918 0.4021 BFGS: 64 16:28:55 -53.904483 0.5270 BFGS: 65 16:28:55 -53.907638 0.3580 BFGS: 66 16:28:55 -53.911900 0.2735 BFGS: 67 16:28:55 -53.915624 0.1637 BFGS: 68 16:28:55 -53.917113 0.2602 BFGS: 69 16:28:55 -53.918494 0.2515 BFGS: 70 16:28:55 -53.920087 0.1782 BFGS: 71 16:28:55 -53.922410 0.1028 BFGS: 72 16:28:55 -53.924661 0.1022 BFGS: 73 16:28:56 -53.926909 0.1002 BFGS: 74 16:28:56 -53.929094 0.0974 BFGS: 75 16:28:56 -53.931150 0.0947 BFGS: 76 16:28:56 -53.933062 0.1179 BFGS: 77 16:28:56 -53.934871 0.1592 BFGS: 78 16:28:56 -53.936659 0.2111 BFGS: 79 16:28:56 -53.938518 0.2687 BFGS: 80 16:28:56 -53.940527 0.3274 BFGS: 81 16:28:56 -53.942731 0.3841 BFGS: 82 16:28:56 -53.945152 0.4376 BFGS: 83 16:28:56 -53.947797 0.4875 BFGS: 84 16:28:56 -53.950663 0.5342 BFGS: 85 16:28:56 -53.953747 0.5780 BFGS: 86 16:28:56 -53.957044 0.6195 BFGS: 87 16:28:56 -53.960549 0.6590 BFGS: 88 16:28:56 -53.964257 0.6967 BFGS: 89 16:28:56 -53.968165 0.7329 BFGS: 90 16:28:56 -53.972269 0.7678 BFGS: 91 16:28:56 -53.976567 0.8014 BFGS: 92 16:28:56 -53.981058 0.8336 BFGS: 93 16:28:56 -53.985738 0.8644 BFGS: 94 16:28:56 -53.990605 0.8935 BFGS: 95 16:28:56 -53.995649 0.9203 BFGS: 96 16:28:56 -54.000854 0.9443 BFGS: 97 16:28:56 -54.006177 0.9638 BFGS: 98 16:28:56 -54.011325 0.9629 BFGS: 99 16:28:56 -54.016430 0.9448 BFGS: 100 16:28:56 -54.023511 0.8786 BFGS: 101 16:28:56 -54.029724 0.8087 BFGS: 102 16:28:56 -54.035900 0.7343 BFGS: 103 16:28:56 -54.041733 0.6631 BFGS: 104 16:28:56 -54.047242 0.5974 BFGS: 105 16:28:56 -54.052462 0.5374 BFGS: 106 16:28:56 -54.057430 0.4825 BFGS: 107 16:28:56 -54.062176 0.4322 BFGS: 108 16:28:57 -54.066724 0.3859 BFGS: 109 16:28:57 -54.071094 0.3433 BFGS: 110 16:28:57 -54.075301 0.3039 BFGS: 111 16:28:57 -54.079355 0.2675 BFGS: 112 16:28:57 -54.083267 0.2339 BFGS: 113 16:28:57 -54.087047 0.2030 BFGS: 114 16:28:57 -54.090700 0.1749 BFGS: 115 16:28:57 -54.094235 0.1494 BFGS: 116 16:28:57 -54.097653 0.1275 BFGS: 117 16:28:57 -54.100972 0.1083 BFGS: 118 16:28:57 -54.104166 0.0957 BFGS: 119 16:28:57 -54.107323 0.0847 BFGS: 120 16:28:57 -54.110222 0.0848 BFGS: 121 16:28:57 -54.113445 0.1053 BFGS: 122 16:28:57 -54.116093 0.0951 BFGS: 123 16:28:57 -54.118928 0.1176 BFGS: 124 16:28:57 -54.121569 0.1263 BFGS: 125 16:28:57 -54.124174 0.1420 BFGS: 126 16:28:57 -54.126688 0.1543 BFGS: 127 16:28:57 -54.129141 0.1680 BFGS: 128 16:28:57 -54.131523 0.1803 BFGS: 129 16:28:57 -54.133843 0.1927 BFGS: 130 16:28:57 -54.136100 0.2041 BFGS: 131 16:28:57 -54.138299 0.2153 BFGS: 132 16:28:57 -54.140441 0.2256 BFGS: 133 16:28:57 -54.142530 0.2358 BFGS: 134 16:28:57 -54.144565 0.2450 BFGS: 135 16:28:57 -54.146550 0.2541 BFGS: 136 16:28:57 -54.148486 0.2622 BFGS: 137 16:28:57 -54.150376 0.2704 BFGS: 138 16:28:58 -54.152218 0.2774 BFGS: 139 16:28:58 -54.154019 0.2850 BFGS: 140 16:28:58 -54.155773 0.2906 BFGS: 141 16:28:58 -54.157491 0.2981 BFGS: 142 16:28:58 -54.159160 0.3013 BFGS: 143 16:28:58 -54.160803 0.3109 BFGS: 144 16:28:58 -54.162384 0.3080 BFGS: 145 16:28:58 -54.163968 0.3272 BFGS: 146 16:28:58 -54.165447 0.3082 BFGS: 147 16:28:58 -54.166978 0.3414 BFGS: 148 16:28:58 -54.168389 0.3240 BFGS: 149 16:28:58 -54.169816 0.3398 BFGS: 150 16:28:58 -54.171179 0.3356 BFGS: 151 16:28:58 -54.172522 0.3422 BFGS: 152 16:28:58 -54.173822 0.3418 BFGS: 153 16:28:58 -54.175094 0.3454 BFGS: 154 16:28:58 -54.176328 0.3457 BFGS: 155 16:28:58 -54.177532 0.3480 BFGS: 156 16:28:58 -54.178699 0.3481 BFGS: 157 16:28:59 -54.179836 0.3496 BFGS: 158 16:28:59 -54.180937 0.3494 BFGS: 159 16:28:59 -54.182006 0.3504 BFGS: 160 16:28:59 -54.183040 0.3496 BFGS: 161 16:28:59 -54.184041 0.3502 BFGS: 162 16:28:59 -54.186988 0.3704 BFGS: 163 16:28:59 -54.187906 0.3463 BFGS: 164 16:28:59 -54.188824 0.3626 BFGS: 165 16:28:59 -54.189681 0.3474 BFGS: 166 16:28:59 -54.190519 0.3564 BFGS: 167 16:28:59 -54.191314 0.3468 BFGS: 168 16:28:59 -54.192081 0.3511 BFGS: 169 16:28:59 -54.192809 0.3441 BFGS: 170 16:28:59 -54.193505 0.3459 BFGS: 171 16:28:59 -54.194163 0.3398 BFGS: 172 16:28:59 -54.194788 0.3405 BFGS: 173 16:28:59 -54.195376 0.3343 BFGS: 174 16:28:59 -54.195929 0.3347 BFGS: 175 16:28:59 -54.196444 0.3275 BFGS: 176 16:28:59 -54.196925 0.3283 BFGS: 177 16:29:00 -54.196957 0.3190 BFGS: 178 16:29:00 -54.197363 0.3242 BFGS: 179 16:29:00 -54.197728 0.3077 BFGS: 180 16:29:00 -54.198063 0.3179 BFGS: 181 16:29:00 -54.198360 0.2942 BFGS: 182 16:29:00 -54.198627 0.3092 BFGS: 183 16:29:00 -54.198862 0.2815 BFGS: 184 16:29:00 -54.199075 0.2941 BFGS: 185 16:29:00 -54.199273 0.2656 BFGS: 186 16:29:00 -54.199488 0.2732 BFGS: 187 16:29:00 -54.199788 0.2297 BFGS: 188 16:29:00 -54.200301 0.2322 BFGS: 189 16:29:00 -54.195862 0.1456 BFGS: 190 16:29:00 -54.201974 0.1263 BFGS: 191 16:29:00 -54.202394 0.0737 BFGS: 192 16:29:00 -54.202768 0.0592 BFGS: 193 16:29:00 -54.203117 0.0478 BFGS: 194 16:29:00 -54.203442 0.0403 BFGS: 195 16:29:00 -54.203744 0.0347 BFGS: 196 16:29:00 -54.204022 0.0305 BFGS: 197 16:29:00 -54.204277 0.0270 BFGS: 198 16:29:00 -54.204507 0.0241 BFGS: 199 16:29:00 -54.204712 0.0216 BFGS: 200 16:29:00 -54.204891 0.0194 BFGS: 201 16:29:00 -54.205043 0.0172 BFGS: 202 16:29:00 -54.205168 0.0150 BFGS: 203 16:29:01 -54.205264 0.0129 BFGS: 204 16:29:01 -54.205330 0.0119 BFGS: 205 16:29:01 -54.205367 0.0153 BFGS: 206 16:29:01 -54.205387 0.0203 BFGS: 207 16:29:01 -54.205453 0.0325 BFGS: 208 16:29:01 -54.205494 0.0286 BFGS: 209 16:29:01 -54.205515 0.0113 BFGS: 210 16:29:01 -54.205520 0.0037 BFGS: 211 16:29:01 -54.205523 0.0065 BFGS: 212 16:29:01 -54.205524 0.0112 BFGS: 213 16:29:01 -54.205525 0.0132 BFGS: 214 16:29:01 -54.205525 0.0111 BFGS: 215 16:29:01 -54.205528 0.0065 BFGS: 216 16:29:01 -54.205536 0.0043 BFGS: 217 16:29:01 -54.205970 0.0185 BFGS: 218 16:29:01 -54.206029 0.0441 BFGS: 219 16:29:01 -54.206206 0.0888 BFGS: 220 16:29:01 -54.206503 0.1299 BFGS: 221 16:29:01 -54.207082 0.1471 BFGS: 222 16:29:01 -54.207649 0.1052 BFGS: 223 16:29:01 -54.207509 0.0304 BFGS: 224 16:29:01 -54.207546 0.0053 BFGS: 225 16:29:01 -54.207548 0.0007 BFGS: 226 16:29:01 -54.207547 0.0002 BFGS: 227 16:29:01 -54.207547 0.0001 BFGS: 228 16:29:01 -54.207547 0.0000 BFGS: 229 16:29:01 -54.207547 0.0000 BFGS: 230 16:29:01 -54.207547 0.0000 BFGS: 231 16:29:01 -54.207547 0.0000 BFGS: 232 16:29:01 -54.207547 0.0000 BFGS: 233 16:29:01 -54.207547 0.0000 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