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 17:12:27 -37.449425 6.024573 BFGS: 1 17:12:27 -41.638098 1.713832 BFGS: 2 17:12:27 -41.685067 1.850466 BFGS: 3 17:12:28 -41.887056 0.322502 BFGS: 4 17:12:29 -41.910036 0.298279 BFGS: 5 17:12:29 -42.064514 0.273006 BFGS: 6 17:12:30 -42.142350 0.362078 BFGS: 7 17:12:32 -42.201300 0.388810 BFGS: 8 17:12:32 -42.275445 0.374090 BFGS: 9 17:12:32 -42.352998 0.353844 BFGS: 10 17:12:33 -42.427289 0.312312 BFGS: 11 17:12:33 -42.489106 0.255733 BFGS: 12 17:12:33 -42.530924 0.173108 BFGS: 13 17:12:33 -42.549451 0.172437 BFGS: 14 17:12:34 -42.552731 0.193628 BFGS: 15 17:12:35 -42.558168 0.210289 BFGS: 16 17:12:35 -42.566285 0.223688 BFGS: 17 17:12:36 -42.574897 0.224482 BFGS: 18 17:12:37 -42.583941 0.223534 BFGS: 19 17:12:37 -42.592821 0.217428 BFGS: 20 17:12:37 -42.601638 0.213045 BFGS: 21 17:12:38 -42.610099 0.205726 BFGS: 22 17:12:38 -42.618484 0.201311 BFGS: 23 17:12:39 -42.626540 0.193999 BFGS: 24 17:12:40 -42.634607 0.190487 BFGS: 25 17:12:40 -42.642338 0.183037 BFGS: 26 17:12:41 -42.650175 0.180715 BFGS: 27 17:12:42 -42.657628 0.172990 BFGS: 28 17:12:42 -42.665245 0.171355 BFGS: 29 17:12:43 -42.672477 0.164116 BFGS: 30 17:12:44 -42.679844 0.162178 BFGS: 31 17:12:44 -42.686895 0.156038 BFGS: 32 17:12:45 -42.694011 0.153696 BFGS: 33 17:12:46 -42.700874 0.148425 BFGS: 34 17:12:46 -42.707757 0.146005 BFGS: 35 17:12:46 -42.714414 0.141250 BFGS: 36 17:12:47 -42.721076 0.139016 BFGS: 37 17:12:48 -42.727516 0.134503 BFGS: 38 17:12:48 -42.733965 0.132660 BFGS: 39 17:12:48 -42.740176 0.128141 BFGS: 40 17:12:49 -42.746422 0.126897 BFGS: 41 17:12:49 -42.752394 0.122127 BFGS: 42 17:12:50 -42.758446 0.121628 BFGS: 43 17:12:51 -42.764184 0.116542 BFGS: 44 17:12:52 -42.770039 0.116570 BFGS: 45 17:12:52 -42.775572 0.111577 BFGS: 46 17:12:53 -42.781221 0.111517 BFGS: 47 17:12:54 -42.786592 0.107132 BFGS: 48 17:12:55 -42.792047 0.106644 BFGS: 49 17:12:56 -42.797289 0.102932 BFGS: 50 17:12:57 -42.802587 0.102082 BFGS: 51 17:12:58 -42.807726 0.098852 BFGS: 52 17:12:58 -42.812911 0.098033 BFGS: 53 17:12:59 -42.817980 0.096328 BFGS: 54 17:12:59 -42.823100 0.099751 BFGS: 55 17:12:59 -42.828138 0.098309 BFGS: 56 17:13:00 -42.833242 0.101458 BFGS: 57 17:13:01 -42.838297 0.100057 BFGS: 58 17:13:02 -42.843441 0.102912 BFGS: 59 17:13:03 -42.848570 0.101385 BFGS: 60 17:13:03 -42.853818 0.103795 BFGS: 61 17:13:04 -42.859093 0.101996 BFGS: 62 17:13:05 -42.864525 0.103642 BFGS: 63 17:13:05 -42.870039 0.101364 BFGS: 64 17:13:05 -42.875761 0.101673 BFGS: 65 17:13:06 -42.881645 0.098446 BFGS: 66 17:13:06 -42.887813 0.096376 BFGS: 67 17:13:06 -42.894266 0.090907 BFGS: 68 17:13:07 -42.901135 0.084249 BFGS: 69 17:13:07 -42.908491 0.073047 BFGS: 70 17:13:08 -42.916492 0.059445 BFGS: 71 17:13:08 -42.925270 0.079315 BFGS: 72 17:13:09 -42.934917 0.122200 BFGS: 73 17:13:09 -42.944545 0.193813 BFGS: 74 17:13:09 -42.951962 0.291235 BFGS: 75 17:13:09 -42.959402 0.355558 BFGS: 76 17:13:10 -42.968881 0.338008 BFGS: 77 17:13:10 -42.978879 0.265830 BFGS: 78 17:13:11 -42.986378 0.226272 BFGS: 79 17:13:11 -42.992612 0.184134 BFGS: 80 17:13:11 -42.997822 0.187994 BFGS: 81 17:13:12 -43.002548 0.130773 BFGS: 82 17:13:12 -43.006388 0.148714 BFGS: 83 17:13:12 -43.009798 0.116820 BFGS: 84 17:13:13 -43.012505 0.101266 BFGS: 85 17:13:13 -43.014632 0.061893 BFGS: 86 17:13:14 -43.015903 0.042866 BFGS: 87 17:13:14 -43.016315 0.048641 BFGS: 88 17:13:14 -43.016839 0.030374 BFGS: 89 17:13:15 -43.018137 0.026768 BFGS: 90 17:13:15 -43.019139 0.026632 BFGS: 91 17:13:16 -43.020017 0.030253 BFGS: 92 17:13:16 -43.020773 0.032798 BFGS: 93 17:13:16 -43.021414 0.034611 BFGS: 94 17:13:17 -43.021952 0.035909 BFGS: 95 17:13:17 -43.022401 0.036953 BFGS: 96 17:13:17 -43.022785 0.037840 BFGS: 97 17:13:17 -43.023140 0.038715 BFGS: 98 17:13:18 -43.023517 0.039626 BFGS: 99 17:13:18 -43.023987 0.040658 BFGS: 100 17:13:18 -43.024627 0.041780 BFGS: 101 17:13:18 -43.025518 0.042885 BFGS: 102 17:13:18 -43.026752 0.043840 BFGS: 103 17:13:19 -43.028440 0.046038 BFGS: 104 17:13:19 -43.030744 0.045066 BFGS: 105 17:13:19 -43.033908 0.036234 BFGS: 106 17:13:19 -43.038235 0.043335 BFGS: 107 17:13:19 -43.042975 0.187448 BFGS: 108 17:13:19 -43.046064 0.157422 BFGS: 109 17:13:20 -43.048818 0.082348 BFGS: 110 17:13:20 -43.050466 0.084869 BFGS: 111 17:13:20 -43.051620 0.060685 BFGS: 112 17:13:20 -43.052432 0.049581 BFGS: 113 17:13:20 -43.052991 0.031882 BFGS: 114 17:13:21 -43.053326 0.025370 BFGS: 115 17:13:21 -43.053450 0.008122 BFGS: 116 17:13:21 -43.053460 0.017965 BFGS: 117 17:13:22 -43.053482 0.009531 BFGS: 118 17:13:22 -43.053514 0.007588 BFGS: 119 17:13:22 -43.053548 0.013873 BFGS: 120 17:13:22 -43.053580 0.015050 BFGS: 121 17:13:23 -43.053620 0.012413 BFGS: 122 17:13:23 -43.053696 0.008144 BFGS: 123 17:13:23 -43.053891 0.009563 BFGS: 124 17:13:24 -43.054329 0.016362 BFGS: 125 17:13:24 -43.055148 0.029090 BFGS: 126 17:13:24 -43.056065 0.027812 BFGS: 127 17:13:25 -43.056571 0.023340 BFGS: 128 17:13:25 -43.056748 0.011922 BFGS: 129 17:13:25 -43.056776 0.008150 BFGS: 130 17:13:26 -43.056785 0.009430 BFGS: 131 17:13:26 -43.056795 0.007991 BFGS: 132 17:13:27 -43.056803 0.007521 BFGS: 133 17:13:27 -43.056812 0.007132 BFGS: 134 17:13:27 -43.056831 0.008660 BFGS: 135 17:13:28 -43.056865 0.010920 BFGS: 136 17:13:28 -43.056927 0.014986 BFGS: 137 17:13:28 -43.057035 0.018115 BFGS: 138 17:13:29 -43.057240 0.024577 BFGS: 139 17:13:29 -43.057531 0.038699 BFGS: 140 17:13:29 -43.057794 0.026499 BFGS: 141 17:13:30 -43.058196 0.027333 BFGS: 142 17:13:30 -43.058684 0.016687 BFGS: 143 17:13:30 -43.059190 0.025407 BFGS: 144 17:13:30 -43.059137 0.073219 BFGS: 145 17:13:31 -43.059376 0.023803 BFGS: 146 17:13:31 -43.059466 0.017091 BFGS: 147 17:13:31 -43.059493 0.006948 BFGS: 148 17:13:31 -43.059507 0.006956 BFGS: 149 17:13:32 -43.059512 0.006324 BFGS: 150 17:13:32 -43.059519 0.007527 BFGS: 151 17:13:32 -43.059542 0.014655 BFGS: 152 17:13:33 -43.059591 0.025265 BFGS: 153 17:13:33 -43.059713 0.038070 BFGS: 154 17:13:34 -43.059863 0.043753 BFGS: 155 17:13:34 -43.060038 0.047033 BFGS: 156 17:13:34 -43.060236 0.048783 BFGS: 157 17:13:34 -43.060452 0.049116 BFGS: 158 17:13:35 -43.060681 0.047918 BFGS: 159 17:13:35 -43.060918 0.044719 BFGS: 160 17:13:35 -43.061153 0.038654 BFGS: 161 17:13:36 -43.061364 0.027697 BFGS: 162 17:13:36 -43.061497 0.009497 BFGS: 163 17:13:37 -43.061507 0.011927 BFGS: 164 17:13:37 -43.061515 0.005042 BFGS: 165 17:13:37 -43.061527 0.009584 BFGS: 166 17:13:38 -43.061552 0.011985 BFGS: 167 17:13:38 -43.061620 0.007738 BFGS: 168 17:13:38 -43.061691 0.025090 BFGS: 169 17:13:38 -43.061834 0.018019 BFGS: 170 17:13:39 -43.061971 0.028989 BFGS: 171 17:13:39 -43.061979 0.016432 BFGS: 172 17:13:39 -43.062011 0.016689 BFGS: 173 17:13:40 -43.062024 0.010521 BFGS: 174 17:13:40 -43.062031 0.006575 BFGS: 175 17:13:41 -43.062042 0.006682 BFGS: 176 17:13:41 -43.062048 0.004997 BFGS: 177 17:13:41 -43.062059 0.004530 BFGS: 178 17:13:41 -43.062065 0.006407 BFGS: 179 17:13:41 -43.062068 0.002200 BFGS: 180 17:13:41 -43.062071 0.003465 BFGS: 181 17:13:41 -43.062076 0.006346 BFGS: 182 17:13:41 -43.062088 0.010417 BFGS: 183 17:13:41 -43.062116 0.015565 BFGS: 184 17:13:41 -43.062184 0.022993 BFGS: 185 17:13:41 -43.062359 0.033101 BFGS: 186 17:13:42 -43.062674 0.039969 BFGS: 187 17:13:42 -43.062932 0.045742 BFGS: 188 17:13:42 -43.063111 0.043466 BFGS: 189 17:13:42 -43.063300 0.029380 BFGS: 190 17:13:42 -43.063415 0.019235 BFGS: 191 17:13:42 -43.063448 0.010322 BFGS: 192 17:13:42 -43.063453 0.029871 BFGS: 193 17:13:42 -43.063480 0.008779 BFGS: 194 17:13:42 -43.063492 0.005037 BFGS: 195 17:13:42 -43.063510 0.002995 BFGS: 196 17:13:42 -43.063511 0.001264 BFGS: 197 17:13:42 -43.063511 0.000394 BFGS: 198 17:13:42 -43.063511 0.000400 BFGS: 199 17:13:42 -43.063511 0.000512 BFGS: 200 17:13:42 -43.063512 0.000689 BFGS: 201 17:13:42 -43.063512 0.000787 BFGS: 202 17:13:42 -43.063512 0.000926 BFGS: 203 17:13:42 -43.063514 0.001175 BFGS: 204 17:13:42 -43.063517 0.002139 BFGS: 205 17:13:42 -43.063524 0.003485 BFGS: 206 17:13:42 -43.063533 0.004153 BFGS: 207 17:13:43 -43.063541 0.003763 BFGS: 208 17:13:43 -43.063543 0.001595 BFGS: 209 17:13:43 -43.063543 0.000436 BFGS: 210 17:13:43 -43.063543 0.000168 BFGS: 211 17:13:43 -43.063543 0.000173 BFGS: 212 17:13:43 -43.063543 0.000166 BFGS: 213 17:13:43 -43.063543 0.000165 BFGS: 214 17:13:43 -43.063543 0.000162 BFGS: 215 17:13:43 -43.063543 0.000205 BFGS: 216 17:13:43 -43.063543 0.000354 BFGS: 217 17:13:43 -43.063543 0.000591 BFGS: 218 17:13:43 -43.063544 0.000966 BFGS: 219 17:13:43 -43.063545 0.001525 BFGS: 220 17:13:43 -43.063547 0.002258 BFGS: 221 17:13:43 -43.063551 0.002977 BFGS: 222 17:13:43 -43.063558 0.005475 BFGS: 223 17:13:43 -43.063567 0.005220 BFGS: 224 17:13:43 -43.063574 0.002661 BFGS: 225 17:13:43 -43.063574 0.008241 BFGS: 226 17:13:43 -43.063577 0.001392 BFGS: 227 17:13:43 -43.063577 0.000424 BFGS: 228 17:13:43 -43.063577 0.001049 BFGS: 229 17:13:43 -43.063578 0.000936 BFGS: 230 17:13:43 -43.063578 0.000206 BFGS: 231 17:13:43 -43.063578 0.000179 BFGS: 232 17:13:43 -43.063578 0.000114 BFGS: 233 17:13:44 -43.063578 0.000025 BFGS: 234 17:13:44 -43.063578 0.000001 BFGS: 235 17:13:44 -43.063578 0.000000 BFGS: 236 17:13:44 -43.063578 0.000000 BFGS: 237 17:13:44 -43.063578 0.000000 Minimization converged after 237 steps. Maximum force component: 2.6208687090954033e-09 eV/Angstrom Maximum stress component: 2.249754499812923e-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([[7.952982304591755, 6.597123906108097e-36, 0.0], [2.253948587254539e-35, 7.829413488644008, 0.0], [0.0, 0.0, 9.261564825142992]]) forces = [[ 6.62172934e-10 -1.69416649e-09 -9.21678564e-10] [-6.62172934e-10 1.69416649e-09 -9.21678564e-10] [-6.62172934e-10 -1.69416649e-09 9.21678564e-10] [ 6.62172934e-10 1.69416649e-09 9.21678564e-10] [-6.62172934e-10 1.69416649e-09 9.21678564e-10] [ 6.62172934e-10 -1.69416649e-09 9.21678564e-10] [ 6.62172934e-10 1.69416649e-09 -9.21678564e-10] [-6.62172934e-10 -1.69416649e-09 -9.21678564e-10] [-1.84314306e-09 1.43754597e-09 2.62086871e-09] [ 1.84314306e-09 -1.43754597e-09 2.62086871e-09] [ 1.84314306e-09 1.43754597e-09 -2.62086871e-09] [-1.84314306e-09 -1.43754597e-09 -2.62086871e-09] [ 1.84314306e-09 -1.43754597e-09 -2.62086871e-09] [-1.84314306e-09 1.43754597e-09 -2.62086871e-09] [-1.84314306e-09 -1.43754597e-09 2.62086871e-09] [ 1.84314306e-09 1.43754597e-09 2.62086871e-09] [ 1.30621028e-09 2.73107474e-10 -1.60087759e-09] [-1.30621028e-09 -2.73107474e-10 -1.60087759e-09] [-1.30621028e-09 2.73107474e-10 1.60087759e-09] [ 1.30621028e-09 -2.73107474e-10 1.60087759e-09] [-1.30621028e-09 -2.73107474e-10 1.60087759e-09] [ 1.30621028e-09 2.73107474e-10 1.60087759e-09] [ 1.30621028e-09 -2.73107474e-10 -1.60087759e-09] [-1.30621028e-09 2.73107474e-10 -1.60087759e-09]] stress = [ 1.05454234e-11 -2.24975450e-11 1.41484768e-11 0.00000000e+00 0.00000000e+00 -2.53379330e-32] energy per atom = -1.7078319608444346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0