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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 14:00:30 -120.334743 10.474634 BFGS: 1 14:00:30 -123.522622 1.258294 BFGS: 2 14:00:30 -123.697441 0.721815 BFGS: 3 14:00:30 -123.751511 0.442749 BFGS: 4 14:00:30 -123.795218 0.320706 BFGS: 5 14:00:30 -123.813408 0.298815 BFGS: 6 14:00:30 -123.839145 0.407932 BFGS: 7 14:00:30 -123.873509 0.527628 BFGS: 8 14:00:30 -123.918892 0.541173 BFGS: 9 14:00:30 -123.965776 1.063178 BFGS: 10 14:00:31 -124.019227 0.713700 BFGS: 11 14:00:31 -124.064242 0.572209 BFGS: 12 14:00:31 -124.108377 0.471108 BFGS: 13 14:00:31 -124.148879 0.841710 BFGS: 14 14:00:31 -124.195296 0.591813 BFGS: 15 14:00:31 -124.245583 0.479066 BFGS: 16 14:00:31 -124.284579 0.416295 BFGS: 17 14:00:31 -124.316915 0.469488 BFGS: 18 14:00:31 -124.349039 0.500558 BFGS: 19 14:00:31 -124.381092 0.520853 BFGS: 20 14:00:31 -124.413188 0.544013 BFGS: 21 14:00:31 -124.445897 0.584167 BFGS: 22 14:00:31 -124.477662 0.674287 BFGS: 23 14:00:31 -124.510333 0.749296 BFGS: 24 14:00:32 -124.542167 0.808854 BFGS: 25 14:00:32 -124.573695 0.850612 BFGS: 26 14:00:32 -124.605152 0.879366 BFGS: 27 14:00:32 -124.636350 0.895831 BFGS: 28 14:00:32 -124.667194 0.905118 BFGS: 29 14:00:32 -124.697147 0.945210 BFGS: 30 14:00:32 -124.724033 0.906602 BFGS: 31 14:00:33 -124.752984 0.869011 BFGS: 32 14:00:33 -124.779824 0.849522 BFGS: 33 14:00:33 -124.806765 0.818278 BFGS: 34 14:00:34 -124.834472 0.789918 BFGS: 35 14:00:34 -124.862383 0.757720 BFGS: 36 14:00:34 -124.890174 0.728865 BFGS: 37 14:00:35 -124.915436 0.710517 BFGS: 38 14:00:35 -124.940744 0.685655 BFGS: 39 14:00:36 -124.966175 0.655152 BFGS: 40 14:00:37 -124.992170 0.622279 BFGS: 41 14:00:37 -125.017643 0.588205 BFGS: 42 14:00:37 -125.042780 0.554197 BFGS: 43 14:00:38 -125.067656 0.525900 BFGS: 44 14:00:38 -125.092190 0.491763 BFGS: 45 14:00:39 -125.115728 0.461647 BFGS: 46 14:00:39 -125.139430 0.431918 BFGS: 47 14:00:40 -125.161801 0.403892 BFGS: 48 14:00:40 -125.184847 0.376585 BFGS: 49 14:00:41 -125.205843 0.356901 BFGS: 50 14:00:41 -125.228147 0.374629 BFGS: 51 14:00:42 -125.248152 0.390723 BFGS: 52 14:00:43 -125.268844 0.410534 BFGS: 53 14:00:43 -125.287077 0.425222 BFGS: 54 14:00:44 -125.306660 0.440424 BFGS: 55 14:00:44 -125.325799 0.451556 BFGS: 56 14:00:44 -125.343423 0.463650 BFGS: 57 14:00:45 -125.361920 0.470540 BFGS: 58 14:00:45 -125.379820 0.478701 BFGS: 59 14:00:46 -125.397738 0.481478 BFGS: 60 14:00:46 -125.414756 0.486018 BFGS: 61 14:00:46 -125.432092 0.484872 BFGS: 62 14:00:47 -125.448338 0.485916 BFGS: 63 14:00:47 -125.465044 0.481811 BFGS: 64 14:00:48 -125.480603 0.480195 BFGS: 65 14:00:48 -125.496846 0.472352 BFGS: 66 14:00:48 -125.511479 0.470674 BFGS: 67 14:00:49 -125.526835 0.458463 BFGS: 68 14:00:49 -125.540885 0.454331 BFGS: 69 14:00:50 -125.554378 0.452332 BFGS: 70 14:00:50 -125.568482 0.441517 BFGS: 71 14:00:50 -125.582824 0.434358 BFGS: 72 14:00:51 -125.596809 0.417016 BFGS: 73 14:00:51 -125.610808 0.416105 BFGS: 74 14:00:52 -125.624612 0.389467 BFGS: 75 14:00:52 -125.638348 0.390697 BFGS: 76 14:00:52 -125.651974 0.365613 BFGS: 77 14:00:53 -125.665720 0.358602 BFGS: 78 14:00:53 -125.679195 0.340385 BFGS: 79 14:00:54 -125.693315 0.349655 BFGS: 80 14:00:54 -125.706282 0.329053 BFGS: 81 14:00:54 -125.721055 0.349037 BFGS: 82 14:00:55 -125.733574 0.321811 BFGS: 83 14:00:55 -125.748142 0.330575 BFGS: 84 14:00:56 -125.761326 0.311887 BFGS: 85 14:00:56 -125.775977 0.312518 BFGS: 86 14:00:57 -125.789782 0.294633 BFGS: 87 14:00:57 -125.804995 0.292828 BFGS: 88 14:00:58 -125.819231 0.269973 BFGS: 89 14:00:58 -125.835157 0.269883 BFGS: 90 14:00:58 -125.849276 0.229199 BFGS: 91 14:00:59 -125.867222 0.306468 BFGS: 92 14:00:59 -125.878705 0.242041 BFGS: 93 14:00:59 -125.896952 0.447772 BFGS: 94 14:01:00 -125.917532 0.307669 BFGS: 95 14:01:00 -125.946448 0.238401 BFGS: 96 14:01:00 -125.966701 0.277617 BFGS: 97 14:01:01 -125.984162 0.264581 BFGS: 98 14:01:01 -125.997697 0.270337 BFGS: 99 14:01:01 -126.010375 0.286162 BFGS: 100 14:01:02 -126.020135 0.345741 BFGS: 101 14:01:02 -126.031449 0.330733 BFGS: 102 14:01:03 -126.045706 0.244432 BFGS: 103 14:01:03 -126.064396 0.399986 BFGS: 104 14:01:03 -126.096252 0.629678 BFGS: 105 14:01:04 -126.121142 0.602075 BFGS: 106 14:01:04 -126.139326 0.560382 BFGS: 107 14:01:05 -126.157706 0.558225 BFGS: 108 14:01:05 -126.174063 0.485685 BFGS: 109 14:01:05 -126.189092 0.465429 BFGS: 110 14:01:06 -126.203671 0.323673 BFGS: 111 14:01:06 -126.214288 0.463586 BFGS: 112 14:01:06 -126.227200 0.399651 BFGS: 113 14:01:07 -126.237171 0.445281 BFGS: 114 14:01:07 -126.249194 0.317151 BFGS: 115 14:01:07 -126.258442 0.298685 BFGS: 116 14:01:08 -126.270347 0.241648 BFGS: 117 14:01:08 -126.277227 0.168477 BFGS: 118 14:01:08 -126.286652 0.170445 BFGS: 119 14:01:09 -126.291659 0.316217 BFGS: 120 14:01:09 -126.303393 0.169576 BFGS: 121 14:01:09 -126.315498 0.257455 BFGS: 122 14:01:10 -126.325344 0.258291 BFGS: 123 14:01:10 -126.340359 0.411049 BFGS: 124 14:01:10 -126.345735 0.378532 BFGS: 125 14:01:10 -126.355811 0.310295 BFGS: 126 14:01:11 -126.369590 0.324519 BFGS: 127 14:01:11 -126.371233 0.711185 BFGS: 128 14:01:11 -126.384763 0.786795 BFGS: 129 14:01:12 -126.392202 0.471525 BFGS: 130 14:01:12 -126.401786 0.348706 BFGS: 131 14:01:12 -126.413510 0.227850 BFGS: 132 14:01:13 -126.422165 0.548889 BFGS: 133 14:01:13 -126.433592 0.327386 BFGS: 134 14:01:13 -126.450217 0.487431 BFGS: 135 14:01:14 -126.458927 0.400548 BFGS: 136 14:01:14 -126.464659 0.244379 BFGS: 137 14:01:14 -126.470991 0.259888 BFGS: 138 14:01:15 -126.475251 0.234674 BFGS: 139 14:01:15 -126.480416 0.206882 BFGS: 140 14:01:15 -126.487118 0.202846 BFGS: 141 14:01:16 -126.496972 0.245032 BFGS: 142 14:01:16 -126.503514 0.522879 BFGS: 143 14:01:16 -126.506971 0.391218 BFGS: 144 14:01:17 -126.512898 0.290436 BFGS: 145 14:01:17 -126.516408 0.212193 BFGS: 146 14:01:17 -126.523068 0.295353 BFGS: 147 14:01:18 -126.528889 0.283086 BFGS: 148 14:01:18 -126.532742 0.245819 BFGS: 149 14:01:18 -126.537356 0.379286 BFGS: 150 14:01:19 -126.541632 0.344922 BFGS: 151 14:01:19 -126.546420 0.335962 BFGS: 152 14:01:19 -126.550672 0.292083 BFGS: 153 14:01:20 -126.556127 0.233521 BFGS: 154 14:01:20 -126.560311 0.218316 BFGS: 155 14:01:21 -126.565192 0.155319 BFGS: 156 14:01:21 -126.569286 0.160934 BFGS: 157 14:01:21 -126.573466 0.103720 BFGS: 158 14:01:22 -126.576370 0.130209 BFGS: 159 14:01:22 -126.579358 0.083186 BFGS: 160 14:01:22 -126.581095 0.117417 BFGS: 161 14:01:23 -126.582978 0.116524 BFGS: 162 14:01:23 -126.584399 0.104660 BFGS: 163 14:01:24 -126.587047 0.178259 BFGS: 164 14:01:24 -126.590043 0.136325 BFGS: 165 14:01:24 -126.594671 0.302221 BFGS: 166 14:01:24 -126.594551 0.858410 BFGS: 167 14:01:25 -126.601452 0.286203 BFGS: 168 14:01:25 -126.603870 0.281595 BFGS: 169 14:01:25 -126.606068 0.469969 BFGS: 170 14:01:26 -126.611247 0.213295 BFGS: 171 14:01:26 -126.615287 0.190255 BFGS: 172 14:01:26 -126.616730 0.139531 BFGS: 173 14:01:27 -126.618003 0.171491 BFGS: 174 14:01:27 -126.619122 0.133944 BFGS: 175 14:01:27 -126.620906 0.135495 BFGS: 176 14:01:28 -126.623234 0.214928 BFGS: 177 14:01:28 -126.626400 0.279853 BFGS: 178 14:01:28 -126.631701 0.251232 BFGS: 179 14:01:29 -126.639007 0.217252 BFGS: 180 14:01:29 -126.642368 0.165328 BFGS: 181 14:01:29 -126.642343 0.478780 BFGS: 182 14:01:29 -126.645948 0.103619 BFGS: 183 14:01:30 -126.647078 0.084767 BFGS: 184 14:01:30 -126.649165 0.171861 BFGS: 185 14:01:30 -126.650782 0.131882 BFGS: 186 14:01:31 -126.653288 0.160234 BFGS: 187 14:01:31 -126.657564 0.175375 BFGS: 188 14:01:31 -126.665395 0.213368 BFGS: 189 14:01:32 -126.674462 0.384493 BFGS: 190 14:01:32 -126.679023 0.299803 BFGS: 191 14:01:32 -126.684708 0.366400 BFGS: 192 14:01:32 -126.687018 0.206331 BFGS: 193 14:01:33 -126.689412 0.164095 BFGS: 194 14:01:33 -126.693185 0.187582 BFGS: 195 14:01:33 -126.696386 0.180379 BFGS: 196 14:01:33 -126.698504 0.521519 BFGS: 197 14:01:34 -126.701448 0.337257 BFGS: 198 14:01:34 -126.703205 0.144412 BFGS: 199 14:01:34 -126.704423 0.265757 BFGS: 200 14:01:35 -126.706627 0.113010 BFGS: 201 14:01:35 -126.709183 0.185818 BFGS: 202 14:01:35 -126.712658 0.148723 BFGS: 203 14:01:35 -126.713513 0.262666 BFGS: 204 14:01:36 -126.714728 0.308161 BFGS: 205 14:01:36 -126.715731 0.151057 BFGS: 206 14:01:36 -126.716548 0.106063 BFGS: 207 14:01:36 -126.717575 0.100606 BFGS: 208 14:01:37 -126.719139 0.072281 BFGS: 209 14:01:37 -126.719755 0.083059 BFGS: 210 14:01:37 -126.720435 0.068590 BFGS: 211 14:01:38 -126.720836 0.064738 BFGS: 212 14:01:38 -126.721461 0.057444 BFGS: 213 14:01:38 -126.722386 0.121427 BFGS: 214 14:01:38 -126.723270 0.161814 BFGS: 215 14:01:39 -126.724113 0.147445 BFGS: 216 14:01:39 -126.724749 0.080752 BFGS: 217 14:01:39 -126.725125 0.070125 BFGS: 218 14:01:39 -126.725767 0.075539 BFGS: 219 14:01:40 -126.726429 0.114860 BFGS: 220 14:01:40 -126.727166 0.096384 BFGS: 221 14:01:40 -126.727731 0.077628 BFGS: 222 14:01:40 -126.728193 0.083712 BFGS: 223 14:01:40 -126.728589 0.074426 BFGS: 224 14:01:40 -126.729032 0.083538 BFGS: 225 14:01:40 -126.729554 0.061005 BFGS: 226 14:01:41 -126.729999 0.054296 BFGS: 227 14:01:41 -126.730307 0.056507 BFGS: 228 14:01:41 -126.730543 0.064230 BFGS: 229 14:01:41 -126.730817 0.068632 BFGS: 230 14:01:42 -126.731441 0.075857 BFGS: 231 14:01:42 -126.732529 0.111048 BFGS: 232 14:01:42 -126.734270 0.139936 BFGS: 233 14:01:42 -126.735766 0.092141 BFGS: 234 14:01:43 -126.736204 0.170792 BFGS: 235 14:01:43 -126.736313 0.062348 BFGS: 236 14:01:43 -126.736548 0.030500 BFGS: 237 14:01:43 -126.736629 0.029761 BFGS: 238 14:01:44 -126.736803 0.026521 BFGS: 239 14:01:44 -126.736895 0.031631 BFGS: 240 14:01:44 -126.737174 0.065274 BFGS: 241 14:01:44 -126.737677 0.104406 BFGS: 242 14:01:44 -126.738498 0.159426 BFGS: 243 14:01:45 -126.739509 0.153040 BFGS: 244 14:01:45 -126.740335 0.088943 BFGS: 245 14:01:45 -126.740593 0.040760 BFGS: 246 14:01:45 -126.740677 0.024085 BFGS: 247 14:01:46 -126.740743 0.034559 BFGS: 248 14:01:46 -126.741065 0.054359 BFGS: 249 14:01:46 -126.741584 0.105305 BFGS: 250 14:01:46 -126.742594 0.080726 BFGS: 251 14:01:46 -126.743577 0.106559 BFGS: 252 14:01:46 -126.744323 0.084016 BFGS: 253 14:01:46 -126.744734 0.144795 BFGS: 254 14:01:46 -126.745013 0.031665 BFGS: 255 14:01:46 -126.745175 0.029753 BFGS: 256 14:01:47 -126.745337 0.055077 BFGS: 257 14:01:47 -126.745624 0.067959 BFGS: 258 14:01:47 -126.746167 0.055255 BFGS: 259 14:01:47 -126.747124 0.065050 BFGS: 260 14:01:48 -126.748250 0.073237 BFGS: 261 14:01:48 -126.748747 0.060533 BFGS: 262 14:01:48 -126.749198 0.277702 BFGS: 263 14:01:48 -126.749461 0.077840 BFGS: 264 14:01:49 -126.749713 0.063598 BFGS: 265 14:01:49 -126.750045 0.072435 BFGS: 266 14:01:49 -126.750912 0.091398 BFGS: 267 14:01:49 -126.751329 0.092296 BFGS: 268 14:01:49 -126.751805 0.073313 BFGS: 269 14:01:49 -126.752153 0.047627 BFGS: 270 14:01:50 -126.752340 0.039208 BFGS: 271 14:01:50 -126.752438 0.067503 BFGS: 272 14:01:50 -126.752540 0.068984 BFGS: 273 14:01:50 -126.752719 0.070679 BFGS: 274 14:01:50 -126.753058 0.058139 BFGS: 275 14:01:50 -126.753558 0.078450 BFGS: 276 14:01:50 -126.754219 0.093127 BFGS: 277 14:01:50 -126.754750 0.063036 BFGS: 278 14:01:50 -126.754971 0.023330 BFGS: 279 14:01:50 -126.755062 0.028100 BFGS: 280 14:01:50 -126.755141 0.029958 BFGS: 281 14:01:50 -126.755245 0.037635 BFGS: 282 14:01:50 -126.755419 0.081160 BFGS: 283 14:01:50 -126.755784 0.133235 BFGS: 284 14:01:51 -126.756508 0.188358 BFGS: 285 14:01:51 -126.757222 0.201352 BFGS: 286 14:01:51 -126.757933 0.185546 BFGS: 287 14:01:51 -126.758597 0.166682 BFGS: 288 14:01:51 -126.759222 0.123485 BFGS: 289 14:01:51 -126.759706 0.111713 BFGS: 290 14:01:52 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-127.170876 0.016439 BFGS: 991 14:04:06 -127.170879 0.013668 BFGS: 992 14:04:06 -127.170881 0.010436 BFGS: 993 14:04:06 -127.170892 0.014462 BFGS: 994 14:04:06 -127.170913 0.017684 BFGS: 995 14:04:06 -127.170953 0.017983 BFGS: 996 14:04:06 -127.171004 0.034231 BFGS: 997 14:04:06 -127.171041 0.015494 BFGS: 998 14:04:06 -127.171071 0.025957 BFGS: 999 14:04:06 -127.171078 0.008867 BFGS: 1000 14:04:06 -127.171079 0.005618 BFGS: 1001 14:04:06 -127.171080 0.005578 BFGS: 1002 14:04:07 -127.171082 0.005083 BFGS: 1003 14:04:07 -127.171084 0.005390 BFGS: 1004 14:04:07 -127.171086 0.007967 BFGS: 1005 14:04:07 -127.171090 0.010286 BFGS: 1006 14:04:07 -127.171095 0.012799 BFGS: 1007 14:04:08 -127.171103 0.014965 BFGS: 1008 14:04:08 -127.171117 0.015781 BFGS: 1009 14:04:08 -127.171140 0.014421 BFGS: 1010 14:04:08 -127.171165 0.013648 BFGS: 1011 14:04:08 -127.171185 0.025052 BFGS: 1012 14:04:09 -127.171186 0.007209 BFGS: 1013 14:04:09 -127.171198 0.008805 BFGS: 1014 14:04:09 -127.171203 0.008067 BFGS: 1015 14:04:09 -127.171208 0.004689 BFGS: 1016 14:04:10 -127.171210 0.004761 BFGS: 1017 14:04:10 -127.171213 0.006901 BFGS: 1018 14:04:10 -127.171214 0.010732 BFGS: 1019 14:04:10 -127.171218 0.014968 BFGS: 1020 14:04:10 -127.171226 0.018488 BFGS: 1021 14:04:10 -127.171240 0.017737 BFGS: 1022 14:04:11 -127.171255 0.010084 BFGS: 1023 14:04:11 -127.171265 0.003933 BFGS: 1024 14:04:11 -127.171268 0.003104 BFGS: 1025 14:04:11 -127.171270 0.004088 BFGS: 1026 14:04:11 -127.171271 0.005061 BFGS: 1027 14:04:12 -127.171273 0.008440 BFGS: 1028 14:04:12 -127.171279 0.011690 BFGS: 1029 14:04:12 -127.171292 0.018020 BFGS: 1030 14:04:12 -127.171319 0.025217 BFGS: 1031 14:04:12 -127.171359 0.028258 BFGS: 1032 14:04:12 -127.171399 0.015772 BFGS: 1033 14:04:13 -127.171413 0.005983 BFGS: 1034 14:04:13 -127.171416 0.003937 BFGS: 1035 14:04:13 -127.171417 0.004361 BFGS: 1036 14:04:13 -127.171418 0.004241 BFGS: 1037 14:04:13 -127.171419 0.003972 BFGS: 1038 14:04:13 -127.171421 0.004326 BFGS: 1039 14:04:13 -127.171425 0.007516 BFGS: 1040 14:04:14 -127.171431 0.008351 BFGS: 1041 14:04:14 -127.171438 0.011485 BFGS: 1042 14:04:14 -127.171442 0.007079 BFGS: 1043 14:04:14 -127.171443 0.005870 BFGS: 1044 14:04:14 -127.171442 0.003752 BFGS: 1045 14:04:15 -127.171442 0.001777 BFGS: 1046 14:04:15 -127.171442 0.002075 BFGS: 1047 14:04:15 -127.171442 0.002265 BFGS: 1048 14:04:15 -127.171442 0.002229 BFGS: 1049 14:04:15 -127.171442 0.001972 BFGS: 1050 14:04:16 -127.171441 0.002317 BFGS: 1051 14:04:16 -127.171441 0.002860 BFGS: 1052 14:04:16 -127.171441 0.004279 BFGS: 1053 14:04:16 -127.171442 0.006711 BFGS: 1054 14:04:16 -127.171445 0.009712 BFGS: 1055 14:04:17 -127.171450 0.011632 BFGS: 1056 14:04:17 -127.171457 0.009873 BFGS: 1057 14:04:17 -127.171462 0.005346 BFGS: 1058 14:04:17 -127.171464 0.002141 BFGS: 1059 14:04:17 -127.171464 0.002049 BFGS: 1060 14:04:17 -127.171464 0.002110 BFGS: 1061 14:04:17 -127.171464 0.002235 BFGS: 1062 14:04:17 -127.171464 0.002438 BFGS: 1063 14:04:17 -127.171465 0.002685 BFGS: 1064 14:04:17 -127.171465 0.003163 BFGS: 1065 14:04:17 -127.171467 0.004564 BFGS: 1066 14:04:17 -127.171472 0.006653 BFGS: 1067 14:04:18 -127.171481 0.008049 BFGS: 1068 14:04:18 -127.171493 0.008689 BFGS: 1069 14:04:18 -127.171504 0.006324 BFGS: 1070 14:04:18 -127.171508 0.004290 BFGS: 1071 14:04:18 -127.171509 0.003945 BFGS: 1072 14:04:18 -127.171509 0.001909 BFGS: 1073 14:04:18 -127.171509 0.001271 BFGS: 1074 14:04:18 -127.171509 0.001271 BFGS: 1075 14:04:18 -127.171510 0.001109 BFGS: 1076 14:04:18 -127.171510 0.000915 BFGS: 1077 14:04:18 -127.171510 0.001071 BFGS: 1078 14:04:18 -127.171510 0.002028 BFGS: 1079 14:04:18 -127.171511 0.003158 BFGS: 1080 14:04:18 -127.171513 0.005085 BFGS: 1081 14:04:18 -127.171517 0.006261 BFGS: 1082 14:04:19 -127.171522 0.006363 BFGS: 1083 14:04:19 -127.171525 0.004083 BFGS: 1084 14:04:19 -127.171527 0.002699 BFGS: 1085 14:04:19 -127.171527 0.000797 BFGS: 1086 14:04:19 -127.171527 0.000552 BFGS: 1087 14:04:19 -127.171527 0.000527 BFGS: 1088 14:04:19 -127.171527 0.000536 BFGS: 1089 14:04:19 -127.171527 0.000500 BFGS: 1090 14:04:19 -127.171527 0.000686 BFGS: 1091 14:04:19 -127.171527 0.001044 BFGS: 1092 14:04:19 -127.171527 0.001588 BFGS: 1093 14:04:19 -127.171527 0.002436 BFGS: 1094 14:04:19 -127.171527 0.003146 BFGS: 1095 14:04:19 -127.171528 0.002578 BFGS: 1096 14:04:20 -127.171529 0.001143 BFGS: 1097 14:04:20 -127.171529 0.000281 BFGS: 1098 14:04:20 -127.171529 0.000318 BFGS: 1099 14:04:20 -127.171529 0.000316 BFGS: 1100 14:04:20 -127.171529 0.000317 BFGS: 1101 14:04:20 -127.171529 0.000313 BFGS: 1102 14:04:20 -127.171529 0.000341 BFGS: 1103 14:04:20 -127.171530 0.000538 BFGS: 1104 14:04:20 -127.171530 0.000845 BFGS: 1105 14:04:20 -127.171530 0.001255 BFGS: 1106 14:04:20 -127.171531 0.001708 BFGS: 1107 14:04:20 -127.171532 0.001782 BFGS: 1108 14:04:20 -127.171532 0.001250 BFGS: 1109 14:04:20 -127.171532 0.000318 BFGS: 1110 14:04:20 -127.171532 0.000086 BFGS: 1111 14:04:21 -127.171532 0.000039 BFGS: 1112 14:04:21 -127.171532 0.000014 BFGS: 1113 14:04:21 -127.171532 0.000015 BFGS: 1114 14:04:21 -127.171532 0.000005 BFGS: 1115 14:04:21 -127.171532 0.000002 BFGS: 1116 14:04:21 -127.171532 0.000004 BFGS: 1117 14:04:21 -127.171532 0.000009 BFGS: 1118 14:04:21 -127.171532 0.000002 BFGS: 1119 14:04:21 -127.171532 0.000001 BFGS: 1120 14:04:21 -127.171532 0.000007 BFGS: 1121 14:04:21 -127.171532 0.000001 BFGS: 1122 14:04:21 -127.171532 0.000000 BFGS: 1123 14:04:21 -127.171532 0.000000 BFGS: 1124 14:04:21 -127.171532 0.000000 BFGS: 1125 14:04:21 -127.171532 0.000001 BFGS: 1126 14:04:21 -127.171532 0.000000 BFGS: 1127 14:04:22 -127.171532 0.000000 BFGS: 1128 14:04:22 -127.171532 0.000000 BFGS: 1129 14:04:22 -127.171532 0.000000 BFGS: 1130 14:04:22 -127.171532 0.000000 BFGS: 1131 14:04:22 -127.171532 0.000000 BFGS: 1132 14:04:22 -127.171532 0.000000 BFGS: 1133 14:04:22 -127.171532 0.000000 BFGS: 1134 14:04:22 -127.171532 0.000000 BFGS: 1135 14:04:22 -127.171532 0.000000 BFGS: 1136 14:04:22 -127.171532 0.000000 BFGS: 1137 14:04:22 -127.171532 0.000000 BFGS: 1138 14:04:22 -127.171532 0.000000 Minimization converged after 1138 steps. Maximum force component: 4.804767292039606e-09 eV/Angstrom Maximum stress component: 5.943063719513626e-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 = [[0.17663892 0.17660906 0.85361836] [0.82336108 0.67660906 0.14638164] [0.13533214 0.2568912 0.17306835] [0.86466786 0.7568912 0.82693165] [0.96928332 0.10114291 0.076846 ] [0.03071668 0.60114291 0.923154 ] [0.2350429 0.77777553 0.25377442] [0.7649571 0.27777553 0.74622558] [0.32336108 0.53599931 0.35361836] [0.67663892 0.03599931 0.64638164] [0.63533214 0.95571717 0.32693165] [0.36466786 0.45571717 0.67306835] [0.46928332 0.11146547 0.423154 ] [0.53071668 0.61146547 0.576846 ] [0.46890085 0.0732446 0.09503131] [0.53109915 0.5732446 0.90496869] [0.63917615 0.08447146 0.97472457] [0.36082385 0.58447146 0.02527543] [0.86082385 0.62813692 0.47472457] [0.13917615 0.12813692 0.52527543] [0.03109915 0.63936378 0.59503131] [0.96890085 0.13936378 0.40496869] [0.2649571 0.93483284 0.75377442] [0.7350429 0.43483284 0.24622558] [0.15902141 0.09044247 0.75838587] [0.84097859 0.59044247 0.24161413] [0.87775906 0.62756268 0.57906396] [0.12224094 0.12756268 0.42093604] [0.62224094 0.0850457 0.07906396] [0.37775906 0.5850457 0.92093604] [0.62220338 0.09012878 0.4078801 ] [0.37779662 0.59012878 0.5921199 ] [0.34097859 0.6221659 0.25838587] [0.65902141 0.1221659 0.74161413] [0.12220338 0.12247959 0.0921199 ] [0.87779662 0.62247959 0.9078801 ]] cellpar = Cell([[6.605330374273934, -4.180773521752738e-18, -0.04288862698335344], [-2.498215607770673e-18, 4.820500633448337, -8.814795110328e-18], [0.0635014703624087, -2.4837763493980326e-17, 9.779942444138271]]) forces = [[-8.32952787e-10 1.17328597e-09 -1.50671713e-09] [ 8.32952787e-10 1.17328597e-09 1.50671713e-09] [-1.29758464e-09 2.44006570e-09 1.40168619e-09] [ 1.29758464e-09 2.44006570e-09 -1.40168619e-09] [-2.38739660e-10 1.73058710e-09 1.75503965e-09] [ 2.38739660e-10 1.73058710e-09 -1.75503965e-09] [ 8.23286333e-10 -7.45467025e-10 -6.44757582e-10] [-8.23286333e-10 -7.45467025e-10 6.44757582e-10] [ 1.38780722e-09 1.98602982e-10 -7.06204601e-10] [-1.38780722e-09 1.98602982e-10 7.06204601e-10] [ 1.30793505e-09 -3.33823763e-09 -2.26381654e-09] [-1.30793505e-09 -3.33823763e-09 2.26381654e-09] [-2.36060872e-09 1.24767190e-09 2.28689169e-09] [ 2.36060872e-09 1.24767190e-09 -2.28689169e-09] [ 3.37337364e-09 2.21269384e-10 5.10263906e-10] [-3.37337364e-09 2.21269384e-10 -5.10263906e-10] [ 1.06618985e-09 -3.99695805e-11 -1.23075194e-09] [-1.06618985e-09 -3.99695805e-11 1.23075194e-09] [ 1.03838500e-09 4.18331285e-10 -4.72762380e-10] [-1.03838500e-09 4.18331285e-10 4.72762380e-10] [ 4.58490145e-10 5.58157909e-11 -2.68430162e-09] [-4.58490145e-10 5.58157909e-11 2.68430162e-09] [-1.24873063e-09 1.85074726e-09 -2.59791810e-09] [ 1.24873063e-09 1.85074726e-09 2.59791810e-09] [ 3.35956119e-09 -3.24060031e-09 4.80476729e-09] [-3.35956119e-09 -3.24060031e-09 -4.80476729e-09] [-7.91590810e-10 -9.02228643e-10 4.11098066e-09] [ 7.91590810e-10 -9.02228643e-10 -4.11098066e-09] [-4.50117770e-09 -6.73746302e-11 1.62547587e-09] [ 4.50117770e-09 -6.73746302e-11 -1.62547587e-09] [ 2.15310979e-09 2.44259235e-09 7.91079478e-10] [-2.15310979e-09 2.44259235e-09 -7.91079478e-10] [-1.00891415e-09 4.71262165e-10 2.47990793e-09] [ 1.00891415e-09 4.71262165e-10 -2.47990793e-09] [ 1.86534572e-09 -3.91636043e-09 -3.82267480e-09] [-1.86534572e-09 -3.91636043e-09 3.82267480e-09]] stress = [ 2.60394801e-11 -1.63918440e-11 -5.94306372e-11 -1.72346955e-28 5.32705704e-11 1.86628459e-28] energy per atom = -3.503714625950103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP36_4_12a_6a, while relaxed is A2B_oP36_19_6a_3a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.