element(s): ['H', 'O'] AFLOW prototype label: A2B_mP36_4_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 15:58:49 -125.989335 1.460270 BFGS: 1 15:58:49 -126.290184 0.631257 BFGS: 2 15:58:50 -126.427951 0.492103 BFGS: 3 15:58:51 -126.507631 0.361056 BFGS: 4 15:58:51 -126.560557 0.251919 BFGS: 5 15:58:52 -126.571532 0.224663 BFGS: 6 15:58:53 -126.584975 0.194210 BFGS: 7 15:58:54 -126.606389 0.256914 BFGS: 8 15:58:55 -126.648810 0.379651 BFGS: 9 15:58:55 -126.691626 0.434443 BFGS: 10 15:58:56 -126.736201 0.435237 BFGS: 11 15:58:57 -126.779294 0.426008 BFGS: 12 15:58:59 -126.814333 0.358150 BFGS: 13 15:59:00 -126.839982 0.268242 BFGS: 14 15:59:01 -126.856922 0.323301 BFGS: 15 15:59:02 -126.871805 0.388496 BFGS: 16 15:59:03 -126.887689 0.431338 BFGS: 17 15:59:04 -126.908406 0.443614 BFGS: 18 15:59:05 -126.932927 0.419816 BFGS: 19 15:59:06 -126.960779 0.360700 BFGS: 20 15:59:07 -126.991026 0.323269 BFGS: 21 15:59:08 -127.020590 0.346681 BFGS: 22 15:59:09 -127.039926 0.386716 BFGS: 23 15:59:10 -127.066822 0.358331 BFGS: 24 15:59:11 -127.099995 0.278928 BFGS: 25 15:59:12 -127.118377 0.149360 BFGS: 26 15:59:13 -127.128364 0.153161 BFGS: 27 15:59:13 -127.135511 0.150230 BFGS: 28 15:59:15 -127.142676 0.152077 BFGS: 29 15:59:16 -127.149345 0.165659 BFGS: 30 15:59:17 -127.156766 0.189488 BFGS: 31 15:59:18 -127.164053 0.190458 BFGS: 32 15:59:19 -127.172209 0.208584 BFGS: 33 15:59:20 -127.180270 0.202458 BFGS: 34 15:59:21 -127.189295 0.216826 BFGS: 35 15:59:22 -127.198230 0.206225 BFGS: 36 15:59:23 -127.208035 0.217121 BFGS: 37 15:59:24 -127.217984 0.202951 BFGS: 38 15:59:24 -127.228931 0.209603 BFGS: 39 15:59:26 -127.240053 0.197489 BFGS: 40 15:59:27 -127.252560 0.212399 BFGS: 41 15:59:28 -127.264832 0.200884 BFGS: 42 15:59:29 -127.278670 0.201006 BFGS: 43 15:59:30 -127.292263 0.175252 BFGS: 44 15:59:31 -127.307416 0.204695 BFGS: 45 15:59:32 -127.322370 0.230897 BFGS: 46 15:59:33 -127.335836 0.245910 BFGS: 47 15:59:34 -127.347363 0.224763 BFGS: 48 15:59:35 -127.377626 0.247877 BFGS: 49 15:59:36 -127.407516 0.297561 BFGS: 50 15:59:37 -127.435111 0.281363 BFGS: 51 15:59:38 -127.449911 0.245064 BFGS: 52 15:59:38 -127.461538 0.229997 BFGS: 53 15:59:39 -127.472377 0.227545 BFGS: 54 15:59:40 -127.482601 0.222163 BFGS: 55 15:59:41 -127.492363 0.214362 BFGS: 56 15:59:41 -127.501718 0.204533 BFGS: 57 15:59:42 -127.510683 0.193222 BFGS: 58 15:59:42 -127.519256 0.180752 BFGS: 59 15:59:43 -127.527343 0.167767 BFGS: 60 15:59:44 -127.535005 0.154680 BFGS: 61 15:59:45 -127.542392 0.142294 BFGS: 62 15:59:45 -127.549369 0.131347 BFGS: 63 15:59:46 -127.556063 0.122846 BFGS: 64 15:59:48 -127.562475 0.118677 BFGS: 65 15:59:49 -127.568670 0.120569 BFGS: 66 15:59:50 -127.574716 0.122284 BFGS: 67 15:59:51 -127.580715 0.126003 BFGS: 68 15:59:52 -127.586771 0.135228 BFGS: 69 15:59:54 -127.592988 0.146153 BFGS: 70 15:59:55 -127.599488 0.157655 BFGS: 71 15:59:56 -127.606372 0.169094 BFGS: 72 15:59:57 -127.613763 0.179345 BFGS: 73 15:59:57 -127.621734 0.188485 BFGS: 74 15:59:58 -127.630417 0.194626 BFGS: 75 15:59:59 -127.639826 0.199755 BFGS: 76 16:00:01 -127.650128 0.207547 BFGS: 77 16:00:02 -127.661130 0.222829 BFGS: 78 16:00:03 -127.672878 0.231323 BFGS: 79 16:00:05 -127.685693 0.237521 BFGS: 80 16:00:06 -127.699613 0.221641 BFGS: 81 16:00:07 -127.714603 0.325125 BFGS: 82 16:00:08 -127.719447 0.331698 BFGS: 83 16:00:09 -127.727723 0.179632 BFGS: 84 16:00:10 -127.734605 0.189210 BFGS: 85 16:00:11 -127.739613 0.187522 BFGS: 86 16:00:12 -127.744674 0.138841 BFGS: 87 16:00:13 -127.749026 0.070475 BFGS: 88 16:00:15 -127.751944 0.105278 BFGS: 89 16:00:16 -127.757436 0.140178 BFGS: 90 16:00:17 -127.761803 0.144885 BFGS: 91 16:00:18 -127.766004 0.133825 BFGS: 92 16:00:19 -127.770078 0.117670 BFGS: 93 16:00:20 -127.774047 0.111524 BFGS: 94 16:00:21 -127.777808 0.098802 BFGS: 95 16:00:22 -127.781381 0.081294 BFGS: 96 16:00:23 -127.784052 0.070398 BFGS: 97 16:00:24 -127.786513 0.082421 BFGS: 98 16:00:24 -127.789553 0.068898 BFGS: 99 16:00:25 -127.791583 0.083060 BFGS: 100 16:00:26 -127.794129 0.075749 BFGS: 101 16:00:27 -127.797798 0.112565 BFGS: 102 16:00:28 -127.802919 0.166662 BFGS: 103 16:00:29 -127.807053 0.173634 BFGS: 104 16:00:30 -127.810618 0.160256 BFGS: 105 16:00:31 -127.814190 0.127451 BFGS: 106 16:00:32 -127.817495 0.093309 BFGS: 107 16:00:33 -127.820473 0.063755 BFGS: 108 16:00:34 -127.822786 0.055108 BFGS: 109 16:00:36 -127.823873 0.072326 BFGS: 110 16:00:36 -127.826230 0.077856 BFGS: 111 16:00:37 -127.828124 0.071612 BFGS: 112 16:00:37 -127.830026 0.071950 BFGS: 113 16:00:38 -127.835127 0.108559 BFGS: 114 16:00:38 -127.841750 0.162141 BFGS: 115 16:00:39 -127.845693 0.149614 BFGS: 116 16:00:40 -127.849465 0.136602 BFGS: 117 16:00:41 -127.853082 0.122765 BFGS: 118 16:00:42 -127.856640 0.116932 BFGS: 119 16:00:42 -127.859893 0.086992 BFGS: 120 16:00:43 -127.862893 0.104569 BFGS: 121 16:00:44 -127.865079 0.090437 BFGS: 122 16:00:44 -127.867004 0.090047 BFGS: 123 16:00:45 -127.870320 0.090902 BFGS: 124 16:00:46 -127.873083 0.093245 BFGS: 125 16:00:47 -127.876589 0.131642 BFGS: 126 16:00:47 -127.882720 0.147221 BFGS: 127 16:00:48 -127.886495 0.132402 BFGS: 128 16:00:49 -127.889573 0.075421 BFGS: 129 16:00:49 -127.891542 0.078621 BFGS: 130 16:00:49 -127.892304 0.061757 BFGS: 131 16:00:49 -127.893190 0.059527 BFGS: 132 16:00:50 -127.894524 0.057398 BFGS: 133 16:00:51 -127.895825 0.057106 BFGS: 134 16:00:51 -127.898224 0.101351 BFGS: 135 16:00:52 -127.901370 0.141461 BFGS: 136 16:00:53 -127.904220 0.094859 BFGS: 137 16:00:54 -127.906010 0.071380 BFGS: 138 16:00:55 -127.907112 0.073134 BFGS: 139 16:00:56 -127.907968 0.056461 BFGS: 140 16:00:57 -127.908949 0.068835 BFGS: 141 16:00:58 -127.910261 0.054576 BFGS: 142 16:00:59 -127.911625 0.052150 BFGS: 143 16:01:00 -127.913717 0.102740 BFGS: 144 16:01:01 -127.916203 0.124357 BFGS: 145 16:01:02 -127.919531 0.191116 BFGS: 146 16:01:02 -127.921524 0.124141 BFGS: 147 16:01:03 -127.924088 0.129831 BFGS: 148 16:01:04 -127.925042 0.057833 BFGS: 149 16:01:05 -127.925720 0.051125 BFGS: 150 16:01:06 -127.926303 0.076172 BFGS: 151 16:01:07 -127.927820 0.088228 BFGS: 152 16:01:08 -127.929466 0.103125 BFGS: 153 16:01:08 -127.932254 0.104065 BFGS: 154 16:01:09 -127.934802 0.107600 BFGS: 155 16:01:10 -127.937670 0.090252 BFGS: 156 16:01:11 -127.939712 0.065288 BFGS: 157 16:01:12 -127.941068 0.071234 BFGS: 158 16:01:12 -127.942696 0.051154 BFGS: 159 16:01:13 -127.944157 0.054024 BFGS: 160 16:01:14 -127.945823 0.051364 BFGS: 161 16:01:15 -127.947322 0.063296 BFGS: 162 16:01:16 -127.949362 0.096631 BFGS: 163 16:01:17 -127.951165 0.077999 BFGS: 164 16:01:18 -127.953432 0.159181 BFGS: 165 16:01:19 -127.955131 0.108311 BFGS: 166 16:01:20 -127.956894 0.090182 BFGS: 167 16:01:21 -127.958454 0.062856 BFGS: 168 16:01:22 -127.959487 0.039675 BFGS: 169 16:01:23 -127.960008 0.032049 BFGS: 170 16:01:24 -127.960282 0.024370 BFGS: 171 16:01:25 -127.960418 0.026792 BFGS: 172 16:01:26 -127.960546 0.025604 BFGS: 173 16:01:27 -127.960686 0.027814 BFGS: 174 16:01:27 -127.960872 0.030000 BFGS: 175 16:01:28 -127.961185 0.038673 BFGS: 176 16:01:28 -127.961697 0.044623 BFGS: 177 16:01:29 -127.962345 0.034180 BFGS: 178 16:01:29 -127.962805 0.029419 BFGS: 179 16:01:30 -127.962987 0.016155 BFGS: 180 16:01:30 -127.963042 0.015849 BFGS: 181 16:01:31 -127.963098 0.014142 BFGS: 182 16:01:32 -127.963237 0.027734 BFGS: 183 16:01:33 -127.963503 0.040770 BFGS: 184 16:01:34 -127.963897 0.042402 BFGS: 185 16:01:34 -127.964205 0.027274 BFGS: 186 16:01:35 -127.964354 0.014391 BFGS: 187 16:01:36 -127.964422 0.013032 BFGS: 188 16:01:36 -127.964503 0.012514 BFGS: 189 16:01:37 -127.964652 0.019261 BFGS: 190 16:01:37 -127.964898 0.021948 BFGS: 191 16:01:38 -127.965183 0.022430 BFGS: 192 16:01:39 -127.965380 0.015092 BFGS: 193 16:01:40 -127.965446 0.010182 BFGS: 194 16:01:40 -127.965481 0.007757 BFGS: 195 16:01:41 -127.965512 0.008052 BFGS: 196 16:01:42 -127.965579 0.010651 BFGS: 197 16:01:42 -127.965694 0.015305 BFGS: 198 16:01:43 -127.965869 0.022221 BFGS: 199 16:01:44 -127.966043 0.020234 BFGS: 200 16:01:45 -127.966157 0.024315 BFGS: 201 16:01:45 -127.966215 0.023991 BFGS: 202 16:01:46 -127.966266 0.019985 BFGS: 203 16:01:46 -127.966336 0.014816 BFGS: 204 16:01:47 -127.966416 0.011301 BFGS: 205 16:01:47 -127.966475 0.008145 BFGS: 206 16:01:48 -127.966512 0.009302 BFGS: 207 16:01:48 -127.966554 0.009757 BFGS: 208 16:01:49 -127.966630 0.016182 BFGS: 209 16:01:49 -127.966764 0.025165 BFGS: 210 16:01:50 -127.966948 0.028566 BFGS: 211 16:01:51 -127.967093 0.018818 BFGS: 212 16:01:51 -127.967144 0.012363 BFGS: 213 16:01:52 -127.967158 0.009037 BFGS: 214 16:01:52 -127.967174 0.012711 BFGS: 215 16:01:53 -127.967240 0.018962 BFGS: 216 16:01:54 -127.967377 0.025427 BFGS: 217 16:01:54 -127.967603 0.023697 BFGS: 218 16:01:55 -127.967816 0.014689 BFGS: 219 16:01:56 -127.967927 0.007541 BFGS: 220 16:01:57 -127.967961 0.007686 BFGS: 221 16:01:58 -127.967983 0.007579 BFGS: 222 16:01:59 -127.968028 0.012608 BFGS: 223 16:02:00 -127.968113 0.019851 BFGS: 224 16:02:01 -127.968256 0.024422 BFGS: 225 16:02:02 -127.968404 0.020014 BFGS: 226 16:02:03 -127.968479 0.007873 BFGS: 227 16:02:04 -127.968498 0.006171 BFGS: 228 16:02:05 -127.968505 0.006148 BFGS: 229 16:02:06 -127.968524 0.007697 BFGS: 230 16:02:07 -127.968570 0.013112 BFGS: 231 16:02:09 -127.968682 0.019568 BFGS: 232 16:02:09 -127.968893 0.023787 BFGS: 233 16:02:10 -127.969162 0.019889 BFGS: 234 16:02:11 -127.969333 0.011479 BFGS: 235 16:02:12 -127.969387 0.008687 BFGS: 236 16:02:13 -127.969403 0.009182 BFGS: 237 16:02:14 -127.969433 0.010757 BFGS: 238 16:02:15 -127.969505 0.013993 BFGS: 239 16:02:16 -127.969682 0.019177 BFGS: 240 16:02:17 -127.970051 0.024262 BFGS: 241 16:02:18 -127.970405 0.023443 BFGS: 242 16:02:19 -127.970744 0.019354 BFGS: 243 16:02:20 -127.971045 0.014128 BFGS: 244 16:02:21 -127.971279 0.011499 BFGS: 245 16:02:22 -127.971421 0.009256 BFGS: 246 16:02:23 -127.971463 0.008235 BFGS: 247 16:02:24 -127.971493 0.008366 BFGS: 248 16:02:25 -127.971607 0.013478 BFGS: 249 16:02:26 -127.971808 0.022856 BFGS: 250 16:02:27 -127.972080 0.029211 BFGS: 251 16:02:28 -127.972403 0.031551 BFGS: 252 16:02:29 -127.972751 0.028768 BFGS: 253 16:02:30 -127.973045 0.018272 BFGS: 254 16:02:31 -127.973118 0.010874 BFGS: 255 16:02:32 -127.973141 0.007959 BFGS: 256 16:02:33 -127.973173 0.009345 BFGS: 257 16:02:33 -127.973221 0.012040 BFGS: 258 16:02:34 -127.973353 0.016601 BFGS: 259 16:02:35 -127.973599 0.022341 BFGS: 260 16:02:36 -127.973893 0.021382 BFGS: 261 16:02:37 -127.974097 0.017097 BFGS: 262 16:02:38 -127.974240 0.009316 BFGS: 263 16:02:39 -127.974301 0.008912 BFGS: 264 16:02:40 -127.974314 0.009026 BFGS: 265 16:02:40 -127.974350 0.009473 BFGS: 266 16:02:41 -127.974406 0.014433 BFGS: 267 16:02:41 -127.974519 0.019098 BFGS: 268 16:02:42 -127.974680 0.027168 BFGS: 269 16:02:43 -127.974796 0.012669 BFGS: 270 16:02:43 -127.974846 0.007988 BFGS: 271 16:02:44 -127.974851 0.006402 BFGS: 272 16:02:44 -127.974860 0.006460 BFGS: 273 16:02:45 -127.974888 0.010004 BFGS: 274 16:02:45 -127.974945 0.016866 BFGS: 275 16:02:46 -127.975056 0.022014 BFGS: 276 16:02:47 -127.975210 0.022621 BFGS: 277 16:02:47 -127.975324 0.010469 BFGS: 278 16:02:48 -127.975368 0.005255 BFGS: 279 16:02:48 -127.975377 0.004454 BFGS: 280 16:02:49 -127.975385 0.004476 BFGS: 281 16:02:49 -127.975397 0.004840 BFGS: 282 16:02:50 -127.975425 0.006076 BFGS: 283 16:02:51 -127.975481 0.009736 BFGS: 284 16:02:52 -127.975583 0.012177 BFGS: 285 16:02:53 -127.975710 0.013308 BFGS: 286 16:02:54 -127.975793 0.011731 BFGS: 287 16:02:55 -127.975818 0.009159 BFGS: 288 16:02:56 -127.975828 0.007472 BFGS: 289 16:02:57 -127.975840 0.006630 BFGS: 290 16:02:58 -127.975871 0.010145 BFGS: 291 16:02:59 -127.975940 0.015402 BFGS: 292 16:03:00 -127.976085 0.021559 BFGS: 293 16:03:00 -127.976308 0.025490 BFGS: 294 16:03:00 -127.976488 0.018715 BFGS: 295 16:03:01 -127.976581 0.007246 BFGS: 296 16:03:02 -127.976598 0.005159 BFGS: 297 16:03:02 -127.976604 0.004708 BFGS: 298 16:03:03 -127.976615 0.005135 BFGS: 299 16:03:04 -127.976645 0.010973 BFGS: 300 16:03:04 -127.976713 0.017693 BFGS: 301 16:03:05 -127.976848 0.024195 BFGS: 302 16:03:05 -127.977002 0.021875 BFGS: 303 16:03:06 -127.977103 0.011233 BFGS: 304 16:03:07 -127.977132 0.004704 BFGS: 305 16:03:07 -127.977145 0.004362 BFGS: 306 16:03:08 -127.977148 0.004271 BFGS: 307 16:03:09 -127.977159 0.004621 BFGS: 308 16:03:09 -127.977182 0.006281 BFGS: 309 16:03:10 -127.977228 0.009456 BFGS: 310 16:03:11 -127.977296 0.010911 BFGS: 311 16:03:12 -127.977358 0.008753 BFGS: 312 16:03:12 -127.977386 0.003564 BFGS: 313 16:03:13 -127.977392 0.002567 BFGS: 314 16:03:13 -127.977394 0.003043 BFGS: 315 16:03:14 -127.977397 0.003708 BFGS: 316 16:03:15 -127.977410 0.005377 BFGS: 317 16:03:16 -127.977437 0.008099 BFGS: 318 16:03:16 -127.977498 0.012203 BFGS: 319 16:03:17 -127.977588 0.016433 BFGS: 320 16:03:17 -127.977668 0.010266 BFGS: 321 16:03:18 -127.977700 0.005557 BFGS: 322 16:03:19 -127.977708 0.002947 BFGS: 323 16:03:19 -127.977710 0.002812 BFGS: 324 16:03:20 -127.977715 0.003124 BFGS: 325 16:03:21 -127.977728 0.006403 BFGS: 326 16:03:21 -127.977757 0.011559 BFGS: 327 16:03:22 -127.977815 0.017550 BFGS: 328 16:03:23 -127.977902 0.020508 BFGS: 329 16:03:24 -127.977980 0.015483 BFGS: 330 16:03:25 -127.978017 0.006358 BFGS: 331 16:03:25 -127.978025 0.005964 BFGS: 332 16:03:26 -127.978029 0.005454 BFGS: 333 16:03:27 -127.978034 0.005036 BFGS: 334 16:03:28 -127.978059 0.007075 BFGS: 335 16:03:29 -127.978102 0.007086 BFGS: 336 16:03:30 -127.978186 0.011390 BFGS: 337 16:03:31 -127.978244 0.007281 BFGS: 338 16:03:32 -127.978275 0.002252 BFGS: 339 16:03:32 -127.978280 0.001469 BFGS: 340 16:03:33 -127.978281 0.001475 BFGS: 341 16:03:34 -127.978281 0.001471 BFGS: 342 16:03:35 -127.978283 0.001476 BFGS: 343 16:03:35 -127.978285 0.001497 BFGS: 344 16:03:36 -127.978290 0.002138 BFGS: 345 16:03:36 -127.978298 0.003634 BFGS: 346 16:03:37 -127.978312 0.005755 BFGS: 347 16:03:38 -127.978334 0.007830 BFGS: 348 16:03:39 -127.978364 0.008687 BFGS: 349 16:03:39 -127.978393 0.006526 BFGS: 350 16:03:40 -127.978406 0.002853 BFGS: 351 16:03:41 -127.978408 0.002161 BFGS: 352 16:03:41 -127.978410 0.001854 BFGS: 353 16:03:42 -127.978412 0.001890 BFGS: 354 16:03:42 -127.978418 0.002523 BFGS: 355 16:03:43 -127.978433 0.004478 BFGS: 356 16:03:43 -127.978466 0.007429 BFGS: 357 16:03:44 -127.978533 0.011482 BFGS: 358 16:03:44 -127.978615 0.013208 BFGS: 359 16:03:45 -127.978695 0.012596 BFGS: 360 16:03:45 -127.978759 0.008528 BFGS: 361 16:03:46 -127.978779 0.003806 BFGS: 362 16:03:46 -127.978776 0.001841 BFGS: 363 16:03:46 -127.978776 0.001725 BFGS: 364 16:03:47 -127.978775 0.002023 BFGS: 365 16:03:47 -127.978776 0.003071 BFGS: 366 16:03:48 -127.978782 0.004307 BFGS: 367 16:03:48 -127.978799 0.005682 BFGS: 368 16:03:49 -127.978828 0.005618 BFGS: 369 16:03:49 -127.978856 0.003671 BFGS: 370 16:03:50 -127.978868 0.001412 BFGS: 371 16:03:50 -127.978869 0.001192 BFGS: 372 16:03:51 -127.978869 0.001176 BFGS: 373 16:03:52 -127.978869 0.001183 BFGS: 374 16:03:52 -127.978869 0.001182 BFGS: 375 16:03:53 -127.978869 0.001800 BFGS: 376 16:03:53 -127.978871 0.002900 BFGS: 377 16:03:54 -127.978878 0.003501 BFGS: 378 16:03:54 -127.978886 0.002794 BFGS: 379 16:03:55 -127.978892 0.001183 BFGS: 380 16:03:55 -127.978894 0.001108 BFGS: 381 16:03:56 -127.978894 0.001104 BFGS: 382 16:03:56 -127.978895 0.001096 BFGS: 383 16:03:57 -127.978896 0.001905 BFGS: 384 16:03:57 -127.978898 0.003503 BFGS: 385 16:03:58 -127.978903 0.005988 BFGS: 386 16:03:59 -127.978916 0.009572 BFGS: 387 16:03:59 -127.978943 0.013827 BFGS: 388 16:04:00 -127.978991 0.016429 BFGS: 389 16:04:00 -127.979041 0.014268 BFGS: 390 16:04:01 -127.979078 0.006629 BFGS: 391 16:04:01 -127.979085 0.001507 BFGS: 392 16:04:02 -127.979085 0.001081 BFGS: 393 16:04:02 -127.979086 0.001070 BFGS: 394 16:04:03 -127.979086 0.001050 BFGS: 395 16:04:03 -127.979087 0.001085 BFGS: 396 16:04:04 -127.979089 0.001386 BFGS: 397 16:04:04 -127.979093 0.001785 BFGS: 398 16:04:05 -127.979098 0.001555 BFGS: 399 16:04:05 -127.979102 0.000755 BFGS: 400 16:04:06 -127.979103 0.000187 BFGS: 401 16:04:06 -127.979103 0.000132 BFGS: 402 16:04:07 -127.979103 0.000039 BFGS: 403 16:04:07 -127.979103 0.000010 BFGS: 404 16:04:08 -127.979103 0.000005 BFGS: 405 16:04:08 -127.979103 0.000001 BFGS: 406 16:04:09 -127.979103 0.000000 BFGS: 407 16:04:09 -127.979103 0.000000 BFGS: 408 16:04:10 -127.979103 0.000000 BFGS: 409 16:04:10 -127.979103 0.000000 BFGS: 410 16:04:11 -127.979103 0.000000 Minimization converged after 410 steps. Maximum force component: 5.2095748818421e-09 eV/Angstrom Maximum stress component: 4.59054095137691e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.35702116 0.14569417 0.8709475 ] [0.64297884 0.64569417 0.1290525 ] [0.87000107 0.23548886 0.14847539] [0.12999893 0.73548886 0.85152461] [0.94513005 0.99022941 0.03495606] [0.05486995 0.49022941 0.96504394] [0.10581929 0.85654311 0.24799594] [0.89418071 0.35654311 0.75200406] [0.14669451 0.60055337 0.37157469] [0.85330549 0.10055337 0.62842531] [0.50511503 0.93617017 0.44439675] [0.49488497 0.43617017 0.55560325] [0.37001707 0.02172239 0.34030708] [0.62998293 0.52172239 0.65969292] [0.57715145 0.17279248 0.01480413] [0.42284855 0.67279248 0.98519587] [0.66762719 0.04327728 0.8673484 ] [0.33237281 0.54327728 0.1326516 ] [0.83047126 0.70541493 0.368276 ] [0.16952874 0.20541493 0.631724 ] [0.9222424 0.57711238 0.51157494] [0.0777576 0.07711238 0.48842506] [0.3944431 0.89465717 0.7415851 ] [0.6055569 0.39465717 0.2584149 ] [0.31671411 0.00226215 0.79615171] [0.68328589 0.50226215 0.20384829] [0.89939888 0.75637375 0.45044499] [0.10060112 0.25637375 0.54955501] [0.60096092 0.99246401 0.95418071] [0.39903908 0.49246401 0.04581929] [0.46207819 0.09282551 0.37943092] [0.53792181 0.59282551 0.62056908] [0.18504982 0.7502199 0.29762816] [0.81495018 0.2502199 0.70237184] [0.96056798 0.13967436 0.1180705 ] [0.03943202 0.63967436 0.8819295 ]] cellpar = Cell([[9.232864461801126, 3.584809636874944e-18, 0.010540151229496492], [1.922266045389354e-18, 4.436588020774844, -1.7773437012733796e-18], [0.12379993334557345, -3.1610256965020824e-18, 8.318500033128421]]) forces = [[ 1.80992414e-09 2.95347136e-09 3.26463974e-09] [-1.80992414e-09 2.95347136e-09 -3.26463974e-09] [-2.96899772e-10 6.43214089e-11 8.59278120e-11] [ 2.96899772e-10 6.43214089e-11 -8.59278120e-11] [-1.55257863e-10 -1.48663130e-11 -2.17338855e-10] [ 1.55257863e-10 -1.48663130e-11 2.17338855e-10] [-4.96047741e-09 3.18433485e-09 -3.14980836e-09] [ 4.96047741e-09 3.18433485e-09 3.14980836e-09] [-3.31561726e-10 -1.35478593e-09 8.09055514e-10] [ 3.31561726e-10 -1.35478593e-09 -8.09055514e-10] [ 1.17367730e-10 -1.73293441e-10 1.38364556e-10] [-1.17367730e-10 -1.73293441e-10 -1.38364556e-10] [ 2.52801678e-10 1.72676856e-10 2.67312570e-10] [-2.52801678e-10 1.72676856e-10 -2.67312570e-10] [ 2.22376131e-10 1.22355285e-09 4.48887712e-10] [-2.22376131e-10 1.22355285e-09 -4.48887712e-10] [-1.41568160e-09 -2.12476617e-10 2.19654421e-09] [ 1.41568160e-09 -2.12476617e-10 -2.19654421e-09] [-2.55377086e-09 -2.81700854e-10 -2.79510542e-09] [ 2.55377086e-09 -2.81700854e-10 2.79510542e-09] [ 4.68854148e-10 -1.85196340e-09 1.57418385e-09] [-4.68854148e-10 -1.85196340e-09 -1.57418385e-09] [-5.05517893e-10 4.07335769e-10 3.01187541e-10] [ 5.05517893e-10 4.07335769e-10 -3.01187541e-10] [-1.21740802e-09 -3.54479241e-09 -3.45640080e-09] [ 1.21740802e-09 -3.54479241e-09 3.45640080e-09] [ 2.12450179e-09 2.19227955e-09 9.39656362e-10] [-2.12450179e-09 2.19227955e-09 -9.39656362e-10] [ 1.16841612e-09 -8.63143134e-10 -2.47682253e-09] [-1.16841612e-09 -8.63143134e-10 2.47682253e-09] [-3.91056149e-10 4.86006922e-11 -4.06377175e-10] [ 3.91056149e-10 4.86006922e-11 4.06377175e-10] [ 5.20957488e-09 -1.98026451e-09 2.39175974e-09] [-5.20957488e-09 -1.98026451e-09 -2.39175974e-09] [ 3.62049786e-10 3.07247737e-11 5.78421685e-11] [-3.62049786e-10 3.07247737e-11 -5.78421685e-11]] stress = [-3.40770793e-11 -4.59054095e-11 -3.29854350e-11 1.54938911e-29 -3.54441431e-11 1.02828796e-29] energy per atom = -3.519281218725199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0