element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:01:12 -37.449425 6.0246 BFGS: 1 17:01:12 -41.638098 1.7138 BFGS: 2 17:01:12 -41.685067 1.8505 BFGS: 3 17:01:12 -41.887056 0.3225 BFGS: 4 17:01:12 -41.910036 0.2983 BFGS: 5 17:01:13 -42.064514 0.2730 BFGS: 6 17:01:13 -42.142350 0.3621 BFGS: 7 17:01:14 -42.201300 0.3888 BFGS: 8 17:01:14 -42.275445 0.3741 BFGS: 9 17:01:14 -42.352998 0.3538 BFGS: 10 17:01:14 -42.427289 0.3123 BFGS: 11 17:01:14 -42.489106 0.2557 BFGS: 12 17:01:14 -42.530924 0.1731 BFGS: 13 17:01:14 -42.549451 0.1724 BFGS: 14 17:01:14 -42.552731 0.1936 BFGS: 15 17:01:14 -42.558168 0.2103 BFGS: 16 17:01:14 -42.566285 0.2237 BFGS: 17 17:01:14 -42.574897 0.2245 BFGS: 18 17:01:15 -42.583941 0.2235 BFGS: 19 17:01:15 -42.592821 0.2174 BFGS: 20 17:01:16 -42.601638 0.2130 BFGS: 21 17:01:16 -42.610099 0.2057 BFGS: 22 17:01:16 -42.618484 0.2013 BFGS: 23 17:01:17 -42.626540 0.1940 BFGS: 24 17:01:17 -42.634607 0.1905 BFGS: 25 17:01:17 -42.642338 0.1830 BFGS: 26 17:01:17 -42.650175 0.1807 BFGS: 27 17:01:17 -42.657628 0.1730 BFGS: 28 17:01:18 -42.665245 0.1714 BFGS: 29 17:01:18 -42.672477 0.1641 BFGS: 30 17:01:19 -42.679844 0.1622 BFGS: 31 17:01:19 -42.686895 0.1560 BFGS: 32 17:01:19 -42.694011 0.1537 BFGS: 33 17:01:20 -42.700874 0.1484 BFGS: 34 17:01:20 -42.707757 0.1460 BFGS: 35 17:01:20 -42.714414 0.1412 BFGS: 36 17:01:21 -42.721076 0.1390 BFGS: 37 17:01:21 -42.727516 0.1345 BFGS: 38 17:01:21 -42.733965 0.1327 BFGS: 39 17:01:21 -42.740176 0.1281 BFGS: 40 17:01:21 -42.746422 0.1269 BFGS: 41 17:01:21 -42.752394 0.1221 BFGS: 42 17:01:22 -42.758446 0.1216 BFGS: 43 17:01:22 -42.764184 0.1165 BFGS: 44 17:01:22 -42.770039 0.1166 BFGS: 45 17:01:23 -42.775572 0.1116 BFGS: 46 17:01:23 -42.781221 0.1115 BFGS: 47 17:01:23 -42.786592 0.1071 BFGS: 48 17:01:24 -42.792047 0.1066 BFGS: 49 17:01:24 -42.797289 0.1029 BFGS: 50 17:01:24 -42.802587 0.1021 BFGS: 51 17:01:24 -42.807726 0.0989 BFGS: 52 17:01:25 -42.812911 0.0980 BFGS: 53 17:01:25 -42.817980 0.0963 BFGS: 54 17:01:25 -42.823100 0.0998 BFGS: 55 17:01:26 -42.828138 0.0983 BFGS: 56 17:01:26 -42.833242 0.1015 BFGS: 57 17:01:26 -42.838297 0.1001 BFGS: 58 17:01:26 -42.843441 0.1029 BFGS: 59 17:01:26 -42.848570 0.1014 BFGS: 60 17:01:27 -42.853818 0.1038 BFGS: 61 17:01:27 -42.859093 0.1020 BFGS: 62 17:01:27 -42.864525 0.1036 BFGS: 63 17:01:27 -42.870039 0.1014 BFGS: 64 17:01:27 -42.875761 0.1017 BFGS: 65 17:01:28 -42.881645 0.0984 BFGS: 66 17:01:28 -42.887813 0.0964 BFGS: 67 17:01:28 -42.894266 0.0909 BFGS: 68 17:01:28 -42.901135 0.0842 BFGS: 69 17:01:28 -42.908491 0.0730 BFGS: 70 17:01:28 -42.916492 0.0594 BFGS: 71 17:01:28 -42.925270 0.0793 BFGS: 72 17:01:29 -42.934917 0.1222 BFGS: 73 17:01:29 -42.944545 0.1938 BFGS: 74 17:01:29 -42.951962 0.2912 BFGS: 75 17:01:29 -42.959402 0.3556 BFGS: 76 17:01:30 -42.968881 0.3380 BFGS: 77 17:01:30 -42.978879 0.2658 BFGS: 78 17:01:30 -42.986378 0.2263 BFGS: 79 17:01:31 -42.992612 0.1841 BFGS: 80 17:01:31 -42.997822 0.1880 BFGS: 81 17:01:31 -43.002548 0.1308 BFGS: 82 17:01:31 -43.006388 0.1487 BFGS: 83 17:01:31 -43.009798 0.1168 BFGS: 84 17:01:32 -43.012505 0.1013 BFGS: 85 17:01:32 -43.014632 0.0619 BFGS: 86 17:01:32 -43.015903 0.0429 BFGS: 87 17:01:32 -43.016315 0.0486 BFGS: 88 17:01:33 -43.016839 0.0304 BFGS: 89 17:01:33 -43.018137 0.0268 BFGS: 90 17:01:33 -43.019139 0.0266 BFGS: 91 17:01:33 -43.020017 0.0303 BFGS: 92 17:01:33 -43.020773 0.0328 BFGS: 93 17:01:33 -43.021414 0.0346 BFGS: 94 17:01:34 -43.021952 0.0359 BFGS: 95 17:01:34 -43.022401 0.0370 BFGS: 96 17:01:34 -43.022785 0.0378 BFGS: 97 17:01:34 -43.023140 0.0387 BFGS: 98 17:01:34 -43.023517 0.0396 BFGS: 99 17:01:35 -43.023987 0.0407 BFGS: 100 17:01:35 -43.024627 0.0418 BFGS: 101 17:01:35 -43.025518 0.0429 BFGS: 102 17:01:35 -43.026752 0.0438 BFGS: 103 17:01:36 -43.028440 0.0460 BFGS: 104 17:01:36 -43.030744 0.0451 BFGS: 105 17:01:36 -43.033908 0.0362 BFGS: 106 17:01:36 -43.038235 0.0433 BFGS: 107 17:01:37 -43.042975 0.1874 BFGS: 108 17:01:37 -43.046064 0.1574 BFGS: 109 17:01:37 -43.048818 0.0823 BFGS: 110 17:01:37 -43.050466 0.0849 BFGS: 111 17:01:37 -43.051620 0.0607 BFGS: 112 17:01:38 -43.052432 0.0496 BFGS: 113 17:01:38 -43.052991 0.0319 BFGS: 114 17:01:38 -43.053326 0.0254 BFGS: 115 17:01:38 -43.053450 0.0081 BFGS: 116 17:01:39 -43.053460 0.0180 BFGS: 117 17:01:39 -43.053482 0.0095 BFGS: 118 17:01:39 -43.053514 0.0076 BFGS: 119 17:01:39 -43.053548 0.0139 BFGS: 120 17:01:39 -43.053580 0.0150 BFGS: 121 17:01:39 -43.053620 0.0124 BFGS: 122 17:01:39 -43.053696 0.0081 BFGS: 123 17:01:40 -43.053891 0.0096 BFGS: 124 17:01:40 -43.054329 0.0164 BFGS: 125 17:01:40 -43.055148 0.0291 BFGS: 126 17:01:40 -43.056065 0.0278 BFGS: 127 17:01:40 -43.056571 0.0233 BFGS: 128 17:01:40 -43.056748 0.0119 BFGS: 129 17:01:41 -43.056776 0.0082 BFGS: 130 17:01:41 -43.056785 0.0094 BFGS: 131 17:01:41 -43.056795 0.0080 BFGS: 132 17:01:41 -43.056803 0.0075 BFGS: 133 17:01:41 -43.056812 0.0071 BFGS: 134 17:01:42 -43.056831 0.0087 BFGS: 135 17:01:42 -43.056865 0.0109 BFGS: 136 17:01:42 -43.056927 0.0150 BFGS: 137 17:01:42 -43.057035 0.0181 BFGS: 138 17:01:43 -43.057240 0.0246 BFGS: 139 17:01:43 -43.057531 0.0387 BFGS: 140 17:01:43 -43.057794 0.0265 BFGS: 141 17:01:43 -43.058196 0.0273 BFGS: 142 17:01:43 -43.058684 0.0167 BFGS: 143 17:01:43 -43.059190 0.0254 BFGS: 144 17:01:43 -43.059137 0.0732 BFGS: 145 17:01:44 -43.059376 0.0238 BFGS: 146 17:01:44 -43.059466 0.0171 BFGS: 147 17:01:44 -43.059493 0.0069 BFGS: 148 17:01:44 -43.059507 0.0070 BFGS: 149 17:01:44 -43.059512 0.0063 BFGS: 150 17:01:44 -43.059519 0.0075 BFGS: 151 17:01:45 -43.059542 0.0147 BFGS: 152 17:01:45 -43.059591 0.0253 BFGS: 153 17:01:45 -43.059713 0.0381 BFGS: 154 17:01:45 -43.059863 0.0438 BFGS: 155 17:01:46 -43.060038 0.0470 BFGS: 156 17:01:46 -43.060236 0.0488 BFGS: 157 17:01:46 -43.060452 0.0491 BFGS: 158 17:01:47 -43.060681 0.0479 BFGS: 159 17:01:47 -43.060918 0.0447 BFGS: 160 17:01:47 -43.061153 0.0387 BFGS: 161 17:01:47 -43.061364 0.0277 BFGS: 162 17:01:47 -43.061497 0.0095 BFGS: 163 17:01:48 -43.061507 0.0119 BFGS: 164 17:01:48 -43.061515 0.0050 BFGS: 165 17:01:48 -43.061527 0.0096 BFGS: 166 17:01:48 -43.061552 0.0120 BFGS: 167 17:01:49 -43.061620 0.0077 BFGS: 168 17:01:49 -43.061691 0.0251 BFGS: 169 17:01:49 -43.061834 0.0180 BFGS: 170 17:01:49 -43.061971 0.0290 BFGS: 171 17:01:49 -43.061979 0.0164 BFGS: 172 17:01:49 -43.062011 0.0167 BFGS: 173 17:01:50 -43.062024 0.0105 BFGS: 174 17:01:50 -43.062031 0.0066 BFGS: 175 17:01:50 -43.062042 0.0067 BFGS: 176 17:01:50 -43.062048 0.0050 BFGS: 177 17:01:50 -43.062059 0.0045 BFGS: 178 17:01:50 -43.062065 0.0064 BFGS: 179 17:01:50 -43.062068 0.0022 BFGS: 180 17:01:51 -43.062071 0.0035 BFGS: 181 17:01:51 -43.062076 0.0063 BFGS: 182 17:01:51 -43.062088 0.0104 BFGS: 183 17:01:51 -43.062116 0.0156 BFGS: 184 17:01:51 -43.062184 0.0230 BFGS: 185 17:01:51 -43.062359 0.0331 BFGS: 186 17:01:52 -43.062674 0.0400 BFGS: 187 17:01:52 -43.062932 0.0457 BFGS: 188 17:01:52 -43.063111 0.0435 BFGS: 189 17:01:52 -43.063300 0.0294 BFGS: 190 17:01:52 -43.063415 0.0192 BFGS: 191 17:01:53 -43.063448 0.0103 BFGS: 192 17:01:53 -43.063453 0.0299 BFGS: 193 17:01:53 -43.063480 0.0088 BFGS: 194 17:01:53 -43.063492 0.0050 BFGS: 195 17:01:53 -43.063510 0.0030 BFGS: 196 17:01:53 -43.063511 0.0013 BFGS: 197 17:01:53 -43.063511 0.0004 BFGS: 198 17:01:53 -43.063511 0.0004 BFGS: 199 17:01:53 -43.063511 0.0005 BFGS: 200 17:01:53 -43.063512 0.0007 BFGS: 201 17:01:54 -43.063512 0.0008 BFGS: 202 17:01:54 -43.063512 0.0009 BFGS: 203 17:01:54 -43.063514 0.0012 BFGS: 204 17:01:54 -43.063517 0.0021 BFGS: 205 17:01:54 -43.063524 0.0035 BFGS: 206 17:01:54 -43.063533 0.0042 BFGS: 207 17:01:54 -43.063541 0.0038 BFGS: 208 17:01:54 -43.063543 0.0016 BFGS: 209 17:01:54 -43.063543 0.0004 BFGS: 210 17:01:54 -43.063543 0.0002 BFGS: 211 17:01:54 -43.063543 0.0002 BFGS: 212 17:01:54 -43.063543 0.0002 BFGS: 213 17:01:55 -43.063543 0.0002 BFGS: 214 17:01:55 -43.063543 0.0002 BFGS: 215 17:01:55 -43.063543 0.0002 BFGS: 216 17:01:55 -43.063543 0.0004 BFGS: 217 17:01:55 -43.063543 0.0006 BFGS: 218 17:01:55 -43.063544 0.0010 BFGS: 219 17:01:55 -43.063545 0.0015 BFGS: 220 17:01:55 -43.063547 0.0023 BFGS: 221 17:01:55 -43.063551 0.0030 BFGS: 222 17:01:55 -43.063558 0.0055 BFGS: 223 17:01:55 -43.063567 0.0052 BFGS: 224 17:01:56 -43.063574 0.0027 BFGS: 225 17:01:56 -43.063574 0.0082 BFGS: 226 17:01:56 -43.063577 0.0014 BFGS: 227 17:01:56 -43.063577 0.0004 BFGS: 228 17:01:56 -43.063577 0.0011 BFGS: 229 17:01:56 -43.063578 0.0009 BFGS: 230 17:01:56 -43.063578 0.0002 BFGS: 231 17:01:56 -43.063578 0.0002 BFGS: 232 17:01:56 -43.063578 0.0001 BFGS: 233 17:01:56 -43.063578 0.0000 BFGS: 234 17:01:56 -43.063578 0.0000 BFGS: 235 17:01:56 -43.063578 0.0000 BFGS: 236 17:01:57 -43.063578 0.0000 BFGS: 237 17:01:57 -43.063578 0.0000 Minimization converged after 237 steps. Maximum force component: 2.596995556270132e-09 eV/Angstrom Maximum stress component: 2.185899975547364e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.92615945 0.57126604 0.78939579] [0.57384055 0.42873396 0.28939579] [0.07384055 0.07126604 0.71060421] [0.42615945 0.92873396 0.21060421] [0.07384055 0.42873396 0.21060421] [0.42615945 0.57126604 0.71060421] [0.92615945 0.92873396 0.28939579] [0.57384055 0.07126604 0.78939579] [0.85981191 0.69958603 0.87194349] [0.64018809 0.30041397 0.37194349] [0.14018809 0.19958603 0.62805651] [0.35981191 0.80041397 0.12805651] [0.14018809 0.30041397 0.12805651] [0.35981191 0.69958603 0.62805651] [0.85981191 0.80041397 0.37194349] [0.64018809 0.19958603 0.87194349] [0.75905004 0.65162916 0.98462661] [0.74094996 0.34837084 0.48462661] [0.24094996 0.15162916 0.51537339] [0.25905004 0.84837084 0.01537339] [0.24094996 0.34837084 0.01537339] [0.25905004 0.65162916 0.51537339] [0.75905004 0.84837084 0.48462661] [0.74094996 0.15162916 0.98462661]] cellpar = Cell([[7.952982304540476, -3.971365509382956e-36, 0.0], [2.3544109399820906e-35, 7.829413488629518, 0.0], [0.0, 0.0, 9.261564825221045]]) forces = [[ 6.37721890e-10 -1.64961255e-09 -8.86310727e-10] [-6.37721890e-10 1.64961255e-09 -8.86310727e-10] [-6.37721890e-10 -1.64961255e-09 8.86310727e-10] [ 6.37721890e-10 1.64961255e-09 8.86310727e-10] [-6.37721890e-10 1.64961255e-09 8.86310727e-10] [ 6.37721890e-10 -1.64961255e-09 8.86310727e-10] [ 6.37721890e-10 1.64961255e-09 -8.86310727e-10] [-6.37721890e-10 -1.64961255e-09 -8.86310727e-10] [-1.82829920e-09 1.38995038e-09 2.59699556e-09] [ 1.82829920e-09 -1.38995038e-09 2.59699556e-09] [ 1.82829920e-09 1.38995038e-09 -2.59699556e-09] [-1.82829920e-09 -1.38995038e-09 -2.59699556e-09] [ 1.82829920e-09 -1.38995038e-09 -2.59699556e-09] [-1.82829920e-09 1.38995038e-09 -2.59699556e-09] [-1.82829920e-09 -1.38995038e-09 2.59699556e-09] [ 1.82829920e-09 1.38995038e-09 2.59699556e-09] [ 1.31418457e-09 2.75786929e-10 -1.61405300e-09] [-1.31418457e-09 -2.75786929e-10 -1.61405300e-09] [-1.31418457e-09 2.75786929e-10 1.61405300e-09] [ 1.31418457e-09 -2.75786929e-10 1.61405300e-09] [-1.31418457e-09 -2.75786929e-10 1.61405300e-09] [ 1.31418457e-09 2.75786929e-10 1.61405300e-09] [ 1.31418457e-09 -2.75786929e-10 -1.61405300e-09] [-1.31418457e-09 2.75786929e-10 -1.61405300e-09]] stress = [ 1.08369247e-11 -2.18589998e-11 1.46773945e-11 0.00000000e+00 0.00000000e+00 -9.62943112e-47] energy per atom = -1.7078319608444466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0