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 22:23:04 -120.334743 10.4746 BFGS: 1 22:23:04 -123.522622 1.2583 BFGS: 2 22:23:04 -123.697441 0.7218 BFGS: 3 22:23:04 -123.751511 0.4427 BFGS: 4 22:23:04 -123.795218 0.3207 BFGS: 5 22:23:04 -123.813408 0.2988 BFGS: 6 22:23:04 -123.839145 0.4079 BFGS: 7 22:23:04 -123.873509 0.5276 BFGS: 8 22:23:04 -123.918892 0.5412 BFGS: 9 22:23:04 -123.965776 1.0632 BFGS: 10 22:23:04 -124.019227 0.7137 BFGS: 11 22:23:04 -124.064242 0.5722 BFGS: 12 22:23:04 -124.108377 0.4711 BFGS: 13 22:23:04 -124.148879 0.8417 BFGS: 14 22:23:05 -124.195296 0.5918 BFGS: 15 22:23:05 -124.245583 0.4791 BFGS: 16 22:23:05 -124.284579 0.4163 BFGS: 17 22:23:05 -124.316915 0.4695 BFGS: 18 22:23:05 -124.349039 0.5006 BFGS: 19 22:23:05 -124.381092 0.5209 BFGS: 20 22:23:05 -124.413188 0.5440 BFGS: 21 22:23:05 -124.445897 0.5842 BFGS: 22 22:23:05 -124.477662 0.6743 BFGS: 23 22:23:05 -124.510333 0.7493 BFGS: 24 22:23:05 -124.542167 0.8089 BFGS: 25 22:23:05 -124.573695 0.8506 BFGS: 26 22:23:05 -124.605152 0.8794 BFGS: 27 22:23:05 -124.636350 0.8958 BFGS: 28 22:23:05 -124.667194 0.9051 BFGS: 29 22:23:05 -124.697147 0.9452 BFGS: 30 22:23:06 -124.724033 0.9066 BFGS: 31 22:23:06 -124.752984 0.8690 BFGS: 32 22:23:06 -124.779824 0.8495 BFGS: 33 22:23:06 -124.806765 0.8183 BFGS: 34 22:23:06 -124.834472 0.7899 BFGS: 35 22:23:06 -124.862383 0.7577 BFGS: 36 22:23:06 -124.890174 0.7289 BFGS: 37 22:23:06 -124.915436 0.7105 BFGS: 38 22:23:06 -124.940744 0.6857 BFGS: 39 22:23:06 -124.966175 0.6552 BFGS: 40 22:23:06 -124.992170 0.6223 BFGS: 41 22:23:06 -125.017643 0.5882 BFGS: 42 22:23:06 -125.042780 0.5542 BFGS: 43 22:23:06 -125.067656 0.5259 BFGS: 44 22:23:06 -125.092190 0.4918 BFGS: 45 22:23:06 -125.115728 0.4616 BFGS: 46 22:23:06 -125.139430 0.4319 BFGS: 47 22:23:07 -125.161801 0.4039 BFGS: 48 22:23:07 -125.184847 0.3766 BFGS: 49 22:23:07 -125.205843 0.3569 BFGS: 50 22:23:07 -125.228147 0.3746 BFGS: 51 22:23:07 -125.248152 0.3907 BFGS: 52 22:23:07 -125.268844 0.4105 BFGS: 53 22:23:07 -125.287077 0.4252 BFGS: 54 22:23:07 -125.306660 0.4404 BFGS: 55 22:23:07 -125.325799 0.4516 BFGS: 56 22:23:07 -125.343423 0.4637 BFGS: 57 22:23:07 -125.361920 0.4705 BFGS: 58 22:23:07 -125.379820 0.4787 BFGS: 59 22:23:07 -125.397738 0.4815 BFGS: 60 22:23:07 -125.414756 0.4860 BFGS: 61 22:23:07 -125.432092 0.4849 BFGS: 62 22:23:07 -125.448338 0.4859 BFGS: 63 22:23:07 -125.465044 0.4818 BFGS: 64 22:23:07 -125.480603 0.4802 BFGS: 65 22:23:07 -125.496846 0.4724 BFGS: 66 22:23:07 -125.511479 0.4707 BFGS: 67 22:23:08 -125.526835 0.4585 BFGS: 68 22:23:08 -125.540885 0.4543 BFGS: 69 22:23:08 -125.554378 0.4523 BFGS: 70 22:23:08 -125.568482 0.4415 BFGS: 71 22:23:08 -125.582824 0.4344 BFGS: 72 22:23:08 -125.596809 0.4170 BFGS: 73 22:23:08 -125.610808 0.4161 BFGS: 74 22:23:08 -125.624612 0.3895 BFGS: 75 22:23:08 -125.638348 0.3907 BFGS: 76 22:23:08 -125.651974 0.3656 BFGS: 77 22:23:08 -125.665720 0.3586 BFGS: 78 22:23:08 -125.679195 0.3404 BFGS: 79 22:23:08 -125.693315 0.3497 BFGS: 80 22:23:08 -125.706282 0.3291 BFGS: 81 22:23:08 -125.721055 0.3490 BFGS: 82 22:23:08 -125.733574 0.3218 BFGS: 83 22:23:08 -125.748142 0.3306 BFGS: 84 22:23:08 -125.761326 0.3119 BFGS: 85 22:23:08 -125.775977 0.3125 BFGS: 86 22:23:08 -125.789782 0.2946 BFGS: 87 22:23:08 -125.804995 0.2928 BFGS: 88 22:23:09 -125.819231 0.2700 BFGS: 89 22:23:09 -125.835157 0.2699 BFGS: 90 22:23:09 -125.849276 0.2292 BFGS: 91 22:23:09 -125.867222 0.3065 BFGS: 92 22:23:09 -125.878705 0.2420 BFGS: 93 22:23:09 -125.896952 0.4478 BFGS: 94 22:23:09 -125.917532 0.3077 BFGS: 95 22:23:09 -125.946448 0.2384 BFGS: 96 22:23:09 -125.966701 0.2776 BFGS: 97 22:23:09 -125.984162 0.2646 BFGS: 98 22:23:09 -125.997697 0.2703 BFGS: 99 22:23:09 -126.010375 0.2862 BFGS: 100 22:23:09 -126.020135 0.3457 BFGS: 101 22:23:09 -126.031449 0.3307 BFGS: 102 22:23:09 -126.045706 0.2444 BFGS: 103 22:23:09 -126.064396 0.4000 BFGS: 104 22:23:09 -126.096252 0.6297 BFGS: 105 22:23:09 -126.121142 0.6021 BFGS: 106 22:23:09 -126.139326 0.5604 BFGS: 107 22:23:09 -126.157706 0.5582 BFGS: 108 22:23:09 -126.174063 0.4857 BFGS: 109 22:23:09 -126.189092 0.4654 BFGS: 110 22:23:10 -126.203671 0.3237 BFGS: 111 22:23:10 -126.214288 0.4636 BFGS: 112 22:23:10 -126.227200 0.3997 BFGS: 113 22:23:10 -126.237171 0.4453 BFGS: 114 22:23:10 -126.249194 0.3172 BFGS: 115 22:23:10 -126.258442 0.2987 BFGS: 116 22:23:10 -126.270347 0.2416 BFGS: 117 22:23:10 -126.277227 0.1685 BFGS: 118 22:23:10 -126.286652 0.1704 BFGS: 119 22:23:10 -126.291659 0.3162 BFGS: 120 22:23:10 -126.303393 0.1696 BFGS: 121 22:23:10 -126.315498 0.2575 BFGS: 122 22:23:10 -126.325344 0.2583 BFGS: 123 22:23:10 -126.340359 0.4110 BFGS: 124 22:23:10 -126.345735 0.3785 BFGS: 125 22:23:10 -126.355811 0.3103 BFGS: 126 22:23:10 -126.369590 0.3245 BFGS: 127 22:23:10 -126.371233 0.7112 BFGS: 128 22:23:10 -126.384763 0.7868 BFGS: 129 22:23:10 -126.392202 0.4715 BFGS: 130 22:23:10 -126.401786 0.3487 BFGS: 131 22:23:10 -126.413510 0.2279 BFGS: 132 22:23:10 -126.422165 0.5489 BFGS: 133 22:23:11 -126.433592 0.3274 BFGS: 134 22:23:11 -126.450217 0.4874 BFGS: 135 22:23:11 -126.458927 0.4005 BFGS: 136 22:23:11 -126.464659 0.2444 BFGS: 137 22:23:11 -126.470991 0.2599 BFGS: 138 22:23:11 -126.475251 0.2347 BFGS: 139 22:23:11 -126.480416 0.2069 BFGS: 140 22:23:11 -126.487118 0.2028 BFGS: 141 22:23:11 -126.496972 0.2450 BFGS: 142 22:23:11 -126.503514 0.5229 BFGS: 143 22:23:11 -126.506971 0.3912 BFGS: 144 22:23:11 -126.512898 0.2904 BFGS: 145 22:23:11 -126.516408 0.2122 BFGS: 146 22:23:11 -126.523068 0.2954 BFGS: 147 22:23:11 -126.528889 0.2831 BFGS: 148 22:23:11 -126.532742 0.2458 BFGS: 149 22:23:11 -126.537356 0.3793 BFGS: 150 22:23:11 -126.541632 0.3449 BFGS: 151 22:23:11 -126.546420 0.3360 BFGS: 152 22:23:11 -126.550672 0.2921 BFGS: 153 22:23:11 -126.556127 0.2335 BFGS: 154 22:23:12 -126.560311 0.2183 BFGS: 155 22:23:12 -126.565192 0.1553 BFGS: 156 22:23:12 -126.569286 0.1609 BFGS: 157 22:23:12 -126.573466 0.1037 BFGS: 158 22:23:12 -126.576370 0.1302 BFGS: 159 22:23:12 -126.579358 0.0832 BFGS: 160 22:23:12 -126.581095 0.1174 BFGS: 161 22:23:12 -126.582978 0.1165 BFGS: 162 22:23:12 -126.584399 0.1047 BFGS: 163 22:23:12 -126.587047 0.1783 BFGS: 164 22:23:12 -126.590043 0.1363 BFGS: 165 22:23:12 -126.594671 0.3022 BFGS: 166 22:23:12 -126.594551 0.8584 BFGS: 167 22:23:12 -126.601452 0.2862 BFGS: 168 22:23:12 -126.603870 0.2816 BFGS: 169 22:23:12 -126.606068 0.4700 BFGS: 170 22:23:12 -126.611247 0.2133 BFGS: 171 22:23:12 -126.615287 0.1903 BFGS: 172 22:23:12 -126.616730 0.1395 BFGS: 173 22:23:12 -126.618003 0.1715 BFGS: 174 22:23:12 -126.619122 0.1339 BFGS: 175 22:23:12 -126.620906 0.1355 BFGS: 176 22:23:12 -126.623234 0.2149 BFGS: 177 22:23:12 -126.626400 0.2799 BFGS: 178 22:23:12 -126.631701 0.2512 BFGS: 179 22:23:13 -126.639007 0.2173 BFGS: 180 22:23:13 -126.642368 0.1653 BFGS: 181 22:23:13 -126.642343 0.4788 BFGS: 182 22:23:13 -126.645948 0.1036 BFGS: 183 22:23:13 -126.647078 0.0848 BFGS: 184 22:23:13 -126.649165 0.1719 BFGS: 185 22:23:13 -126.650782 0.1319 BFGS: 186 22:23:13 -126.653288 0.1602 BFGS: 187 22:23:13 -126.657564 0.1754 BFGS: 188 22:23:13 -126.665395 0.2134 BFGS: 189 22:23:13 -126.674462 0.3845 BFGS: 190 22:23:13 -126.679023 0.2998 BFGS: 191 22:23:13 -126.684708 0.3664 BFGS: 192 22:23:13 -126.687018 0.2063 BFGS: 193 22:23:13 -126.689412 0.1641 BFGS: 194 22:23:13 -126.693185 0.1876 BFGS: 195 22:23:13 -126.696386 0.1804 BFGS: 196 22:23:13 -126.698504 0.5215 BFGS: 197 22:23:13 -126.701448 0.3373 BFGS: 198 22:23:13 -126.703205 0.1444 BFGS: 199 22:23:13 -126.704423 0.2658 BFGS: 200 22:23:13 -126.706627 0.1130 BFGS: 201 22:23:13 -126.709183 0.1858 BFGS: 202 22:23:13 -126.712658 0.1487 BFGS: 203 22:23:13 -126.713513 0.2627 BFGS: 204 22:23:13 -126.714728 0.3082 BFGS: 205 22:23:14 -126.715731 0.1511 BFGS: 206 22:23:14 -126.716548 0.1061 BFGS: 207 22:23:14 -126.717575 0.1006 BFGS: 208 22:23:14 -126.719139 0.0723 BFGS: 209 22:23:14 -126.719755 0.0831 BFGS: 210 22:23:14 -126.720435 0.0686 BFGS: 211 22:23:14 -126.720836 0.0647 BFGS: 212 22:23:14 -126.721461 0.0574 BFGS: 213 22:23:14 -126.722386 0.1214 BFGS: 214 22:23:14 -126.723270 0.1618 BFGS: 215 22:23:14 -126.724113 0.1474 BFGS: 216 22:23:14 -126.724749 0.0808 BFGS: 217 22:23:14 -126.725125 0.0701 BFGS: 218 22:23:14 -126.725767 0.0755 BFGS: 219 22:23:14 -126.726429 0.1149 BFGS: 220 22:23:14 -126.727166 0.0964 BFGS: 221 22:23:14 -126.727731 0.0776 BFGS: 222 22:23:14 -126.728193 0.0837 BFGS: 223 22:23:14 -126.728589 0.0744 BFGS: 224 22:23:14 -126.729032 0.0835 BFGS: 225 22:23:14 -126.729554 0.0610 BFGS: 226 22:23:14 -126.729999 0.0543 BFGS: 227 22:23:14 -126.730307 0.0565 BFGS: 228 22:23:14 -126.730543 0.0642 BFGS: 229 22:23:14 -126.730817 0.0686 BFGS: 230 22:23:14 -126.731441 0.0759 BFGS: 231 22:23:15 -126.732529 0.1110 BFGS: 232 22:23:15 -126.734270 0.1399 BFGS: 233 22:23:15 -126.735766 0.0921 BFGS: 234 22:23:15 -126.736204 0.1708 BFGS: 235 22:23:15 -126.736313 0.0623 BFGS: 236 22:23:15 -126.736548 0.0305 BFGS: 237 22:23:15 -126.736629 0.0298 BFGS: 238 22:23:15 -126.736803 0.0265 BFGS: 239 22:23:15 -126.736895 0.0316 BFGS: 240 22:23:15 -126.737174 0.0653 BFGS: 241 22:23:15 -126.737677 0.1044 BFGS: 242 22:23:15 -126.738498 0.1594 BFGS: 243 22:23:15 -126.739509 0.1530 BFGS: 244 22:23:15 -126.740335 0.0889 BFGS: 245 22:23:15 -126.740593 0.0408 BFGS: 246 22:23:15 -126.740677 0.0241 BFGS: 247 22:23:15 -126.740743 0.0346 BFGS: 248 22:23:15 -126.741065 0.0544 BFGS: 249 22:23:15 -126.741584 0.1053 BFGS: 250 22:23:15 -126.742594 0.0807 BFGS: 251 22:23:15 -126.743577 0.1066 BFGS: 252 22:23:15 -126.744323 0.0840 BFGS: 253 22:23:15 -126.744734 0.1448 BFGS: 254 22:23:15 -126.745013 0.0317 BFGS: 255 22:23:15 -126.745175 0.0298 BFGS: 256 22:23:15 -126.745337 0.0551 BFGS: 257 22:23:16 -126.745624 0.0680 BFGS: 258 22:23:16 -126.746167 0.0553 BFGS: 259 22:23:16 -126.747124 0.0651 BFGS: 260 22:23:16 -126.748250 0.0732 BFGS: 261 22:23:16 -126.748747 0.0605 BFGS: 262 22:23:16 -126.749198 0.2777 BFGS: 263 22:23:16 -126.749461 0.0778 BFGS: 264 22:23:16 -126.749713 0.0636 BFGS: 265 22:23:16 -126.750045 0.0724 BFGS: 266 22:23:16 -126.750912 0.0914 BFGS: 267 22:23:16 -126.751329 0.0923 BFGS: 268 22:23:16 -126.751805 0.0733 BFGS: 269 22:23:16 -126.752153 0.0476 BFGS: 270 22:23:16 -126.752340 0.0392 BFGS: 271 22:23:16 -126.752438 0.0675 BFGS: 272 22:23:16 -126.752540 0.0690 BFGS: 273 22:23:16 -126.752719 0.0707 BFGS: 274 22:23:16 -126.753058 0.0581 BFGS: 275 22:23:16 -126.753558 0.0784 BFGS: 276 22:23:16 -126.754219 0.0931 BFGS: 277 22:23:16 -126.754750 0.0630 BFGS: 278 22:23:16 -126.754971 0.0233 BFGS: 279 22:23:16 -126.755062 0.0281 BFGS: 280 22:23:16 -126.755141 0.0300 BFGS: 281 22:23:16 -126.755245 0.0376 BFGS: 282 22:23:17 -126.755419 0.0812 BFGS: 283 22:23:17 -126.755784 0.1332 BFGS: 284 22:23:17 -126.756508 0.1884 BFGS: 285 22:23:17 -126.757222 0.2014 BFGS: 286 22:23:17 -126.757933 0.1855 BFGS: 287 22:23:17 -126.758597 0.1667 BFGS: 288 22:23:17 -126.759222 0.1235 BFGS: 289 22:23:17 -126.759706 0.1117 BFGS: 290 22:23:17 -126.760158 0.0350 BFGS: 291 22:23:17 -126.760384 0.0697 BFGS: 292 22:23:17 -126.760608 0.0670 BFGS: 293 22:23:17 -126.760740 0.0480 BFGS: 294 22:23:17 -126.760877 0.0283 BFGS: 295 22:23:17 -126.761254 0.0973 BFGS: 296 22:23:17 -126.761621 0.0452 BFGS: 297 22:23:17 -126.762200 0.0446 BFGS: 298 22:23:17 -126.763149 0.0558 BFGS: 299 22:23:17 -126.763944 0.0765 BFGS: 300 22:23:17 -126.765463 0.0824 BFGS: 301 22:23:17 -126.766273 0.0976 BFGS: 302 22:23:17 -126.767531 0.1291 BFGS: 303 22:23:17 -126.768900 0.1693 BFGS: 304 22:23:17 -126.769871 0.1344 BFGS: 305 22:23:17 -126.770387 0.2262 BFGS: 306 22:23:18 -126.771039 0.1453 BFGS: 307 22:23:18 -126.771519 0.1103 BFGS: 308 22:23:18 -126.772082 0.0820 BFGS: 309 22:23:18 -126.772446 0.0583 BFGS: 310 22:23:18 -126.772850 0.0890 BFGS: 311 22:23:18 -126.773224 0.0982 BFGS: 312 22:23:18 -126.773589 0.0704 BFGS: 313 22:23:18 -126.774012 0.0917 BFGS: 314 22:23:18 -126.774633 0.0704 BFGS: 315 22:23:18 -126.775369 0.0525 BFGS: 316 22:23:18 -126.776177 0.0590 BFGS: 317 22:23:18 -126.777126 0.0613 BFGS: 318 22:23:18 -126.778090 0.0718 BFGS: 319 22:23:18 -126.779267 0.0963 BFGS: 320 22:23:18 -126.780182 0.0850 BFGS: 321 22:23:18 -126.781652 0.1421 BFGS: 322 22:23:18 -126.782650 0.1514 BFGS: 323 22:23:18 -126.784016 0.1555 BFGS: 324 22:23:18 -126.785804 0.1811 BFGS: 325 22:23:18 -126.787737 0.1710 BFGS: 326 22:23:18 -126.789111 0.1259 BFGS: 327 22:23:18 -126.790255 0.1004 BFGS: 328 22:23:18 -126.790969 0.0574 BFGS: 329 22:23:18 -126.791493 0.0963 BFGS: 330 22:23:19 -126.792129 0.0930 BFGS: 331 22:23:19 -126.792816 0.0742 BFGS: 332 22:23:19 -126.793446 0.1198 BFGS: 333 22:23:19 -126.794173 0.1173 BFGS: 334 22:23:19 -126.795318 0.0984 BFGS: 335 22:23:19 -126.796325 0.1230 BFGS: 336 22:23:19 -126.797338 0.1134 BFGS: 337 22:23:19 -126.798287 0.1325 BFGS: 338 22:23:19 -126.800003 0.1138 BFGS: 339 22:23:19 -126.802774 0.3396 BFGS: 340 22:23:19 -126.807838 0.2581 BFGS: 341 22:23:19 -126.810654 0.2759 BFGS: 342 22:23:19 -126.814190 0.2561 BFGS: 343 22:23:19 -126.816895 0.2453 BFGS: 344 22:23:19 -126.819888 0.2069 BFGS: 345 22:23:19 -126.822344 0.2063 BFGS: 346 22:23:19 -126.825352 0.2190 BFGS: 347 22:23:19 -126.827356 0.2478 BFGS: 348 22:23:19 -126.829782 0.2323 BFGS: 349 22:23:19 -126.831766 0.2663 BFGS: 350 22:23:19 -126.833483 0.2141 BFGS: 351 22:23:19 -126.835254 0.1945 BFGS: 352 22:23:19 -126.836095 0.1381 BFGS: 353 22:23:20 -126.837170 0.1311 BFGS: 354 22:23:20 -126.838169 0.0896 BFGS: 355 22:23:20 -126.839411 0.0913 BFGS: 356 22:23:20 -126.840482 0.0987 BFGS: 357 22:23:20 -126.841899 0.1062 BFGS: 358 22:23:20 -126.843853 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1042 22:23:53 -127.171442 0.0071 BFGS: 1043 22:23:53 -127.171443 0.0059 BFGS: 1044 22:23:53 -127.171442 0.0038 BFGS: 1045 22:23:53 -127.171442 0.0018 BFGS: 1046 22:23:53 -127.171442 0.0021 BFGS: 1047 22:23:53 -127.171442 0.0023 BFGS: 1048 22:23:54 -127.171442 0.0022 BFGS: 1049 22:23:54 -127.171442 0.0020 BFGS: 1050 22:23:54 -127.171441 0.0023 BFGS: 1051 22:23:54 -127.171441 0.0029 BFGS: 1052 22:23:54 -127.171441 0.0043 BFGS: 1053 22:23:54 -127.171442 0.0067 BFGS: 1054 22:23:54 -127.171445 0.0097 BFGS: 1055 22:23:54 -127.171450 0.0116 BFGS: 1056 22:23:54 -127.171457 0.0099 BFGS: 1057 22:23:54 -127.171462 0.0053 BFGS: 1058 22:23:54 -127.171464 0.0021 BFGS: 1059 22:23:54 -127.171464 0.0020 BFGS: 1060 22:23:54 -127.171464 0.0021 BFGS: 1061 22:23:54 -127.171464 0.0022 BFGS: 1062 22:23:54 -127.171464 0.0024 BFGS: 1063 22:23:54 -127.171465 0.0027 BFGS: 1064 22:23:54 -127.171465 0.0032 BFGS: 1065 22:23:54 -127.171467 0.0046 BFGS: 1066 22:23:54 -127.171472 0.0067 BFGS: 1067 22:23:54 -127.171481 0.0080 BFGS: 1068 22:23:55 -127.171493 0.0087 BFGS: 1069 22:23:55 -127.171504 0.0063 BFGS: 1070 22:23:55 -127.171508 0.0043 BFGS: 1071 22:23:55 -127.171509 0.0039 BFGS: 1072 22:23:55 -127.171509 0.0019 BFGS: 1073 22:23:55 -127.171509 0.0013 BFGS: 1074 22:23:55 -127.171509 0.0013 BFGS: 1075 22:23:55 -127.171510 0.0011 BFGS: 1076 22:23:55 -127.171510 0.0009 BFGS: 1077 22:23:55 -127.171510 0.0011 BFGS: 1078 22:23:55 -127.171510 0.0020 BFGS: 1079 22:23:55 -127.171511 0.0032 BFGS: 1080 22:23:55 -127.171513 0.0051 BFGS: 1081 22:23:55 -127.171517 0.0063 BFGS: 1082 22:23:55 -127.171522 0.0064 BFGS: 1083 22:23:55 -127.171525 0.0041 BFGS: 1084 22:23:55 -127.171527 0.0027 BFGS: 1085 22:23:55 -127.171527 0.0008 BFGS: 1086 22:23:55 -127.171527 0.0006 BFGS: 1087 22:23:55 -127.171527 0.0005 BFGS: 1088 22:23:56 -127.171527 0.0005 BFGS: 1089 22:23:56 -127.171527 0.0005 BFGS: 1090 22:23:56 -127.171527 0.0007 BFGS: 1091 22:23:56 -127.171527 0.0010 BFGS: 1092 22:23:56 -127.171527 0.0016 BFGS: 1093 22:23:56 -127.171527 0.0024 BFGS: 1094 22:23:56 -127.171527 0.0031 BFGS: 1095 22:23:56 -127.171528 0.0026 BFGS: 1096 22:23:56 -127.171529 0.0011 BFGS: 1097 22:23:56 -127.171529 0.0003 BFGS: 1098 22:23:56 -127.171529 0.0003 BFGS: 1099 22:23:56 -127.171529 0.0003 BFGS: 1100 22:23:56 -127.171529 0.0003 BFGS: 1101 22:23:56 -127.171529 0.0003 BFGS: 1102 22:23:56 -127.171529 0.0003 BFGS: 1103 22:23:56 -127.171530 0.0005 BFGS: 1104 22:23:56 -127.171530 0.0008 BFGS: 1105 22:23:56 -127.171530 0.0013 BFGS: 1106 22:23:56 -127.171531 0.0017 BFGS: 1107 22:23:56 -127.171532 0.0018 BFGS: 1108 22:23:57 -127.171532 0.0012 BFGS: 1109 22:23:57 -127.171532 0.0003 BFGS: 1110 22:23:57 -127.171532 0.0001 BFGS: 1111 22:23:57 -127.171532 0.0000 BFGS: 1112 22:23:57 -127.171532 0.0000 BFGS: 1113 22:23:57 -127.171532 0.0000 BFGS: 1114 22:23:57 -127.171532 0.0000 BFGS: 1115 22:23:57 -127.171532 0.0000 BFGS: 1116 22:23:57 -127.171532 0.0000 BFGS: 1117 22:23:57 -127.171532 0.0000 BFGS: 1118 22:23:57 -127.171532 0.0000 BFGS: 1119 22:23:57 -127.171532 0.0000 BFGS: 1120 22:23:57 -127.171532 0.0000 BFGS: 1121 22:23:57 -127.171532 0.0000 BFGS: 1122 22:23:57 -127.171532 0.0000 BFGS: 1123 22:23:57 -127.171532 0.0000 BFGS: 1124 22:23:57 -127.171532 0.0000 BFGS: 1125 22:23:57 -127.171532 0.0000 BFGS: 1126 22:23:57 -127.171532 0.0000 BFGS: 1127 22:23:57 -127.171532 0.0000 BFGS: 1128 22:23:57 -127.171532 0.0000 BFGS: 1129 22:23:58 -127.171532 0.0000 BFGS: 1130 22:23:58 -127.171532 0.0000 BFGS: 1131 22:23:58 -127.171532 0.0000 BFGS: 1132 22:23:58 -127.171532 0.0000 BFGS: 1133 22:23:58 -127.171532 0.0000 BFGS: 1134 22:23:58 -127.171532 0.0000 BFGS: 1135 22:23:58 -127.171532 0.0000 BFGS: 1136 22:23:58 -127.171532 0.0000 BFGS: 1137 22:23:58 -127.171532 0.0000 BFGS: 1138 22:23:58 -127.171532 0.0000 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.