element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 16:28:32 -36.691089 9.1168 BFGS: 1 16:28:32 -41.636456 4.6069 BFGS: 2 16:28:32 -43.275914 3.8713 BFGS: 3 16:28:32 -43.836660 3.4614 BFGS: 4 16:28:32 -44.307064 3.1259 BFGS: 5 16:28:33 -44.765072 2.8359 BFGS: 6 16:28:33 -45.160870 2.1350 BFGS: 7 16:28:33 -45.511748 1.9418 BFGS: 8 16:28:33 -45.854056 1.6889 BFGS: 9 16:28:33 -46.165827 1.5073 BFGS: 10 16:28:33 -46.463039 1.3323 BFGS: 11 16:28:33 -46.720400 1.1242 BFGS: 12 16:28:33 -46.952879 0.9525 BFGS: 13 16:28:33 -47.161127 0.7953 BFGS: 14 16:28:33 -47.340544 0.6584 BFGS: 15 16:28:33 -47.502971 0.5784 BFGS: 16 16:28:33 -47.642122 0.5075 BFGS: 17 16:28:33 -47.760173 0.4441 BFGS: 18 16:28:33 -47.859705 0.3872 BFGS: 19 16:28:33 -47.943752 0.3364 BFGS: 20 16:28:33 -47.999360 0.3060 BFGS: 21 16:28:33 -48.048019 0.2414 BFGS: 22 16:28:33 -48.095048 0.2530 BFGS: 23 16:28:33 -48.142152 0.3105 BFGS: 24 16:28:33 -48.188932 0.3998 BFGS: 25 16:28:33 -48.235453 0.5639 BFGS: 26 16:28:33 -48.280925 0.7531 BFGS: 27 16:28:33 -48.325297 0.9468 BFGS: 28 16:28:34 -48.368823 1.1340 BFGS: 29 16:28:34 -48.411889 1.3033 BFGS: 30 16:28:34 -48.454983 1.4438 BFGS: 31 16:28:34 -48.498618 1.5454 BFGS: 32 16:28:34 -48.543209 1.6004 BFGS: 33 16:28:34 -48.588963 1.6042 BFGS: 34 16:28:34 -48.635780 1.5564 BFGS: 35 16:28:34 -48.683200 1.4620 BFGS: 36 16:28:34 -48.730433 1.3316 BFGS: 37 16:28:34 -48.776522 1.1796 BFGS: 38 16:28:34 -48.820677 1.0172 BFGS: 39 16:28:34 -48.861769 0.8733 BFGS: 40 16:28:34 -48.900274 0.7201 BFGS: 41 16:28:34 -48.935408 0.5808 BFGS: 42 16:28:34 -48.967180 0.4527 BFGS: 43 16:28:34 -48.995513 0.3673 BFGS: 44 16:28:34 -49.020512 0.3045 BFGS: 45 16:28:34 -49.042253 0.2465 BFGS: 46 16:28:34 -49.060843 0.1931 BFGS: 47 16:28:34 -49.076537 0.2079 BFGS: 48 16:28:34 -49.090153 0.2626 BFGS: 49 16:28:34 -49.101459 0.2849 BFGS: 50 16:28:34 -49.112127 0.3959 BFGS: 51 16:28:34 -49.120283 0.3189 BFGS: 52 16:28:34 -49.129603 0.4655 BFGS: 53 16:28:34 -49.137689 0.4322 BFGS: 54 16:28:34 -49.147130 0.4673 BFGS: 55 16:28:34 -49.157614 0.4712 BFGS: 56 16:28:34 -49.169792 0.4842 BFGS: 57 16:28:35 -49.183644 0.4872 BFGS: 58 16:28:35 -49.199477 0.4909 BFGS: 59 16:28:35 -49.217361 0.4883 BFGS: 60 16:28:35 -49.237592 0.4834 BFGS: 61 16:28:35 -49.260592 0.4719 BFGS: 62 16:28:35 -49.286130 0.4559 BFGS: 63 16:28:35 -49.314909 0.4216 BFGS: 64 16:28:35 -49.347795 0.3729 BFGS: 65 16:28:35 -49.381077 0.3037 BFGS: 66 16:28:35 -49.410938 0.2165 BFGS: 67 16:28:35 -49.427497 0.1277 BFGS: 68 16:28:35 -49.428457 0.0475 BFGS: 69 16:28:35 -49.429435 0.0723 BFGS: 70 16:28:35 -49.429712 0.0263 BFGS: 71 16:28:35 -49.429820 0.0282 BFGS: 72 16:28:35 -49.430251 0.1023 BFGS: 73 16:28:35 -49.431125 0.2231 BFGS: 74 16:28:35 -49.433229 0.4337 BFGS: 75 16:28:35 -49.436456 0.6700 BFGS: 76 16:28:35 -49.441715 0.7727 BFGS: 77 16:28:35 -49.452807 0.6303 BFGS: 78 16:28:35 -49.461747 0.0634 BFGS: 79 16:28:35 -49.464672 0.5201 BFGS: 80 16:28:35 -49.468150 0.3898 BFGS: 81 16:28:35 -49.471708 0.0844 BFGS: 82 16:28:35 -49.471136 0.5974 BFGS: 83 16:28:35 -49.473836 0.0447 BFGS: 84 16:28:35 -49.474623 0.0328 BFGS: 85 16:28:35 -49.475085 0.3011 BFGS: 86 16:28:35 -49.475853 0.0304 BFGS: 87 16:28:35 -49.476317 0.0305 BFGS: 88 16:28:35 -49.476494 0.2614 BFGS: 89 16:28:35 -49.477008 0.0157 BFGS: 90 16:28:35 -49.477213 0.0163 BFGS: 91 16:28:35 -49.477115 0.2789 BFGS: 92 16:28:35 -49.477572 0.0193 BFGS: 93 16:28:36 -49.477735 0.0191 BFGS: 94 16:28:36 -49.477701 0.2859 BFGS: 95 16:28:36 -49.478158 0.0196 BFGS: 96 16:28:36 -49.478411 0.0192 BFGS: 97 16:28:36 -49.478701 0.2946 BFGS: 98 16:28:36 -49.479352 0.0196 BFGS: 99 16:28:36 -49.480083 0.0252 BFGS: 100 16:28:36 -49.481281 0.1939 BFGS: 101 16:28:36 -49.482612 0.3386 BFGS: 102 16:28:36 -49.486177 0.2223 BFGS: 103 16:28:36 -49.489494 0.1571 BFGS: 104 16:28:36 -49.492136 0.2426 BFGS: 105 16:28:36 -49.495691 0.1250 BFGS: 106 16:28:36 -49.498033 0.2738 BFGS: 107 16:28:36 -49.500693 0.3092 BFGS: 108 16:28:36 -49.503478 0.2850 BFGS: 109 16:28:36 -49.506003 0.2630 BFGS: 110 16:28:36 -49.508293 0.2356 BFGS: 111 16:28:36 -49.510282 0.2227 BFGS: 112 16:28:36 -49.512131 0.1614 BFGS: 113 16:28:36 -49.513291 0.2760 BFGS: 114 16:28:36 -49.514727 0.2066 BFGS: 115 16:28:36 -49.515735 0.1962 BFGS: 116 16:28:36 -49.516601 0.1223 BFGS: 117 16:28:36 -49.517070 0.1456 BFGS: 118 16:28:36 -49.517414 0.0125 BFGS: 119 16:28:36 -49.517434 0.0873 BFGS: 120 16:28:36 -49.517472 0.0284 BFGS: 121 16:28:36 -49.517478 0.0243 BFGS: 122 16:28:36 -49.517520 0.0134 BFGS: 123 16:28:36 -49.517571 0.0204 BFGS: 124 16:28:36 -49.517707 0.0534 BFGS: 125 16:28:36 -49.517964 0.0882 BFGS: 126 16:28:36 -49.518367 0.1134 BFGS: 127 16:28:36 -49.518808 0.1237 BFGS: 128 16:28:36 -49.519287 0.1279 BFGS: 129 16:28:36 -49.519793 0.1282 BFGS: 130 16:28:37 -49.520319 0.1330 BFGS: 131 16:28:37 -49.520858 0.1385 BFGS: 132 16:28:37 -49.521406 0.1404 BFGS: 133 16:28:37 -49.521948 0.1470 BFGS: 134 16:28:37 -49.522494 0.1407 BFGS: 135 16:28:37 -49.523022 0.1444 BFGS: 136 16:28:37 -49.523548 0.1412 BFGS: 137 16:28:37 -49.524064 0.1384 BFGS: 138 16:28:37 -49.524571 0.1324 BFGS: 139 16:28:37 -49.525060 0.1258 BFGS: 140 16:28:37 -49.525532 0.1155 BFGS: 141 16:28:37 -49.525976 0.1052 BFGS: 142 16:28:37 -49.526397 0.0874 BFGS: 143 16:28:37 -49.526761 0.0860 BFGS: 144 16:28:37 -49.527096 0.0368 BFGS: 145 16:28:37 -49.527324 0.1262 BFGS: 146 16:28:37 -49.527518 0.0803 BFGS: 147 16:28:37 -49.527818 0.0541 BFGS: 148 16:28:37 -49.528021 0.0477 BFGS: 149 16:28:37 -49.528137 0.0608 BFGS: 150 16:28:37 -49.528235 0.0554 BFGS: 151 16:28:37 -49.528317 0.0504 BFGS: 152 16:28:37 -49.528384 0.0259 BFGS: 153 16:28:37 -49.528409 0.0100 BFGS: 154 16:28:37 -49.528415 0.0058 BFGS: 155 16:28:37 -49.528416 0.0083 BFGS: 156 16:28:37 -49.528416 0.0074 BFGS: 157 16:28:37 -49.528417 0.0074 BFGS: 158 16:28:37 -49.528419 0.0111 BFGS: 159 16:28:37 -49.528424 0.0206 BFGS: 160 16:28:37 -49.528440 0.0370 BFGS: 161 16:28:37 -49.528485 0.0653 BFGS: 162 16:28:37 -49.528613 0.1168 BFGS: 163 16:28:37 -49.528789 0.1596 BFGS: 164 16:28:37 -49.528993 0.1941 BFGS: 165 16:28:38 -49.529208 0.2234 BFGS: 166 16:28:38 -49.529426 0.2495 BFGS: 167 16:28:38 -49.529640 0.2720 BFGS: 168 16:28:38 -49.529851 0.2907 BFGS: 169 16:28:38 -49.530059 0.3060 BFGS: 170 16:28:38 -49.530265 0.3182 BFGS: 171 16:28:38 -49.530470 0.3274 BFGS: 172 16:28:38 -49.530673 0.3340 BFGS: 173 16:28:38 -49.530876 0.3380 BFGS: 174 16:28:38 -49.531078 0.3397 BFGS: 175 16:28:38 -49.531280 0.3390 BFGS: 176 16:28:38 -49.531482 0.3362 BFGS: 177 16:28:38 -49.531685 0.3312 BFGS: 178 16:28:38 -49.531890 0.3252 BFGS: 179 16:28:38 -49.532094 0.3121 BFGS: 180 16:28:38 -49.532300 0.3145 BFGS: 181 16:28:38 -49.532502 0.2939 BFGS: 182 16:28:38 -49.532719 0.2784 BFGS: 183 16:28:38 -49.532958 0.2612 BFGS: 184 16:28:38 -49.533217 0.2446 BFGS: 185 16:28:38 -49.533504 0.2290 BFGS: 186 16:28:38 -49.533823 0.2145 BFGS: 187 16:28:38 -49.534175 0.2017 BFGS: 188 16:28:38 -49.534557 0.1912 BFGS: 189 16:28:38 -49.534956 0.1842 BFGS: 190 16:28:38 -49.535355 0.1817 BFGS: 191 16:28:38 -49.535725 0.1834 BFGS: 192 16:28:38 -49.536060 0.1911 BFGS: 193 16:28:38 -49.536322 0.1918 BFGS: 194 16:28:38 -49.536568 0.2307 BFGS: 195 16:28:38 -49.536747 0.2072 BFGS: 196 16:28:38 -49.537016 0.2143 BFGS: 197 16:28:38 -49.537693 0.2289 BFGS: 198 16:28:38 -49.539155 0.2966 BFGS: 199 16:28:38 -49.541581 0.3512 BFGS: 200 16:28:38 -49.544493 0.4776 BFGS: 201 16:28:39 -49.546226 0.4193 BFGS: 202 16:28:39 -49.548465 0.2892 BFGS: 203 16:28:39 -49.549862 0.2466 BFGS: 204 16:28:39 -49.551033 0.1984 BFGS: 205 16:28:39 -49.551929 0.0526 BFGS: 206 16:28:39 -49.552258 0.3151 BFGS: 207 16:28:39 -49.553091 0.0503 BFGS: 208 16:28:39 -49.553777 0.0334 BFGS: 209 16:28:39 -49.555089 0.0672 BFGS: 210 16:28:39 -49.555955 0.1633 BFGS: 211 16:28:39 -49.556535 0.1301 BFGS: 212 16:28:39 -49.557102 0.1115 BFGS: 213 16:28:39 -49.557560 0.1003 BFGS: 214 16:28:39 -49.558121 0.0859 BFGS: 215 16:28:39 -49.558448 0.1529 BFGS: 216 16:28:39 -49.558879 0.1375 BFGS: 217 16:28:39 -49.559801 0.1582 BFGS: 218 16:28:39 -49.560570 0.0839 BFGS: 219 16:28:39 -49.560706 0.2495 BFGS: 220 16:28:39 -49.561300 0.0431 BFGS: 221 16:28:39 -49.561555 0.0283 BFGS: 222 16:28:39 -49.561693 0.1585 BFGS: 223 16:28:39 -49.562006 0.0606 BFGS: 224 16:28:39 -49.562233 0.0534 BFGS: 225 16:28:39 -49.562642 0.0736 BFGS: 226 16:28:39 -49.562942 0.1213 BFGS: 227 16:28:39 -49.563444 0.0837 BFGS: 228 16:28:39 -49.564075 0.0819 BFGS: 229 16:28:39 -49.564810 0.0162 BFGS: 230 16:28:39 -49.565292 0.0937 BFGS: 231 16:28:39 -49.565536 0.1741 BFGS: 232 16:28:39 -49.566282 0.1299 BFGS: 233 16:28:39 -49.566862 0.1269 BFGS: 234 16:28:40 -49.567691 0.1214 BFGS: 235 16:28:40 -49.568313 0.1397 BFGS: 236 16:28:40 -49.569069 0.1326 BFGS: 237 16:28:40 -49.569938 0.1699 BFGS: 238 16:28:40 -49.570835 0.1707 BFGS: 239 16:28:40 -49.571894 0.1912 BFGS: 240 16:28:40 -49.573027 0.1988 BFGS: 241 16:28:40 -49.574302 0.2150 BFGS: 242 16:28:40 -49.575670 0.2252 BFGS: 243 16:28:40 -49.577189 0.2416 BFGS: 244 16:28:40 -49.578817 0.2530 BFGS: 245 16:28:40 -49.580634 0.2711 BFGS: 246 16:28:40 -49.582567 0.2818 BFGS: 247 16:28:40 -49.584778 0.3044 BFGS: 248 16:28:40 -49.587065 0.3104 BFGS: 249 16:28:40 -49.589863 0.3452 BFGS: 250 16:28:40 -49.592565 0.3447 BFGS: 251 16:28:40 -49.596180 0.3869 BFGS: 252 16:28:40 -49.599858 0.4050 BFGS: 253 16:28:40 -49.604333 0.4208 BFGS: 254 16:28:41 -49.609628 0.4308 BFGS: 255 16:28:41 -49.615809 0.4307 BFGS: 256 16:28:41 -49.623409 0.4318 BFGS: 257 16:28:41 -49.631765 0.4051 BFGS: 258 16:28:41 -49.643271 0.4413 BFGS: 259 16:28:41 -49.652359 0.3329 BFGS: 260 16:28:41 -49.664279 0.5709 BFGS: 261 16:28:41 -49.679411 0.4840 BFGS: 262 16:28:41 -49.686062 0.4673 BFGS: 263 16:28:41 -49.695931 0.2782 BFGS: 264 16:28:41 -49.703072 0.4816 BFGS: 265 16:28:41 -49.711251 0.3768 BFGS: 266 16:28:41 -49.715905 0.3072 BFGS: 267 16:28:41 -49.721457 0.1820 BFGS: 268 16:28:41 -49.724317 0.2636 BFGS: 269 16:28:41 -49.728040 0.0887 BFGS: 270 16:28:41 -49.730368 0.2315 BFGS: 271 16:28:41 -49.732456 0.2471 BFGS: 272 16:28:41 -49.734729 0.1638 BFGS: 273 16:28:41 -49.736348 0.1746 BFGS: 274 16:28:41 -49.738248 0.1442 BFGS: 275 16:28:41 -49.739599 0.0537 BFGS: 276 16:28:41 -49.740357 0.1914 BFGS: 277 16:28:41 -49.741242 0.2298 BFGS: 278 16:28:41 -49.742430 0.1482 BFGS: 279 16:28:41 -49.743259 0.1383 BFGS: 280 16:28:41 -49.744197 0.0549 BFGS: 281 16:28:41 -49.744660 0.1777 BFGS: 282 16:28:41 -49.745282 0.1885 BFGS: 283 16:28:41 -49.746111 0.1272 BFGS: 284 16:28:41 -49.746718 0.1377 BFGS: 285 16:28:41 -49.747466 0.0454 BFGS: 286 16:28:41 -49.747818 0.1294 BFGS: 287 16:28:41 -49.748249 0.1601 BFGS: 288 16:28:41 -49.748850 0.0249 BFGS: 289 16:28:41 -49.748962 0.1300 BFGS: 290 16:28:41 -49.749252 0.0401 BFGS: 291 16:28:42 -49.749412 0.0326 BFGS: 292 16:28:42 -49.749482 0.0501 BFGS: 293 16:28:42 -49.749501 0.0454 BFGS: 294 16:28:42 -49.749513 0.0831 BFGS: 295 16:28:42 -49.749521 0.0764 BFGS: 296 16:28:42 -49.749543 0.0666 BFGS: 297 16:28:42 -49.749651 0.0483 BFGS: 298 16:28:42 -49.749755 0.0473 BFGS: 299 16:28:42 -49.749840 0.0540 BFGS: 300 16:28:42 -49.750041 0.0601 BFGS: 301 16:28:42 -49.750397 0.0593 BFGS: 302 16:28:42 -49.750883 0.0514 BFGS: 303 16:28:42 -49.751404 0.0504 BFGS: 304 16:28:42 -49.751884 0.0753 BFGS: 305 16:28:42 -49.752318 0.0895 BFGS: 306 16:28:42 -49.752787 0.1591 BFGS: 307 16:28:42 -49.753267 0.1742 BFGS: 308 16:28:42 -49.753860 0.2172 BFGS: 309 16:28:42 -49.754458 0.2470 BFGS: 310 16:28:42 -49.755042 0.2596 BFGS: 311 16:28:42 -49.755549 0.2509 BFGS: 312 16:28:42 -49.755949 0.2303 BFGS: 313 16:28:42 -49.756306 0.2130 BFGS: 314 16:28:42 -49.756644 0.2078 BFGS: 315 16:28:42 -49.756955 0.2137 BFGS: 316 16:28:42 -49.757238 0.2267 BFGS: 317 16:28:42 -49.757496 0.2447 BFGS: 318 16:28:42 -49.757730 0.2664 BFGS: 319 16:28:42 -49.757945 0.2905 BFGS: 320 16:28:42 -49.758142 0.3154 BFGS: 321 16:28:42 -49.758326 0.3398 BFGS: 322 16:28:42 -49.758506 0.3618 BFGS: 323 16:28:42 -49.758690 0.3797 BFGS: 324 16:28:42 -49.758890 0.3922 BFGS: 325 16:28:42 -49.759118 0.3983 BFGS: 326 16:28:42 -49.759384 0.3989 BFGS: 327 16:28:43 -49.759682 0.3926 BFGS: 328 16:28:43 -49.760020 0.3882 BFGS: 329 16:28:43 -49.760356 0.3753 BFGS: 330 16:28:43 -49.760719 0.3671 BFGS: 331 16:28:43 -49.761099 0.3549 BFGS: 332 16:28:43 -49.761489 0.3444 BFGS: 333 16:28:43 -49.761887 0.3342 BFGS: 334 16:28:43 -49.762290 0.3257 BFGS: 335 16:28:43 -49.762698 0.3185 BFGS: 336 16:28:43 -49.763113 0.3128 BFGS: 337 16:28:43 -49.763535 0.3086 BFGS: 338 16:28:43 -49.763968 0.3054 BFGS: 339 16:28:43 -49.764412 0.3039 BFGS: 340 16:28:43 -49.764873 0.3025 BFGS: 341 16:28:43 -49.765344 0.3033 BFGS: 342 16:28:43 -49.765840 0.3030 BFGS: 343 16:28:43 -49.766345 0.3056 BFGS: 344 16:28:43 -49.766878 0.3070 BFGS: 345 16:28:43 -49.767428 0.3085 BFGS: 346 16:28:43 -49.767997 0.3120 BFGS: 347 16:28:43 -49.768596 0.3116 BFGS: 348 16:28:43 -49.769204 0.3166 BFGS: 349 16:28:43 -49.769849 0.3140 BFGS: 350 16:28:43 -49.770498 0.3188 BFGS: 351 16:28:43 -49.771183 0.3146 BFGS: 352 16:28:43 -49.771872 0.3170 BFGS: 353 16:28:43 -49.772591 0.3112 BFGS: 354 16:28:43 -49.773312 0.3106 BFGS: 355 16:28:43 -49.774054 0.3027 BFGS: 356 16:28:43 -49.774793 0.2994 BFGS: 357 16:28:43 -49.775547 0.2886 BFGS: 358 16:28:43 -49.776285 0.2832 BFGS: 359 16:28:43 -49.777038 0.2683 BFGS: 360 16:28:43 -49.777753 0.2622 BFGS: 361 16:28:43 -49.778490 0.2417 BFGS: 362 16:28:43 -49.779160 0.2356 BFGS: 363 16:28:43 -49.779846 0.2141 BFGS: 364 16:28:44 -49.780487 0.1943 BFGS: 365 16:28:44 -49.781032 0.1965 BFGS: 366 16:28:44 -49.781689 0.1329 BFGS: 367 16:28:44 -49.782117 0.1443 BFGS: 368 16:28:44 -49.782585 0.1128 BFGS: 369 16:28:44 -49.782947 0.0977 BFGS: 370 16:28:44 -49.783265 0.0756 BFGS: 371 16:28:44 -49.783501 0.0682 BFGS: 372 16:28:44 -49.783660 0.0551 BFGS: 373 16:28:44 -49.783743 0.0631 BFGS: 374 16:28:44 -49.783785 0.0401 BFGS: 375 16:28:44 -49.783817 0.0414 BFGS: 376 16:28:44 -49.783929 0.0447 BFGS: 377 16:28:44 -49.784064 0.0548 BFGS: 378 16:28:44 -49.784129 0.0566 BFGS: 379 16:28:44 -49.784228 0.0616 BFGS: 380 16:28:44 -49.784415 0.0637 BFGS: 381 16:28:44 -49.784882 0.0741 BFGS: 382 16:28:44 -49.785606 0.0790 BFGS: 383 16:28:44 -49.786663 0.0857 BFGS: 384 16:28:44 -49.788014 0.0886 BFGS: 385 16:28:44 -49.789582 0.0881 BFGS: 386 16:28:44 -49.790983 0.0831 BFGS: 387 16:28:44 -49.792303 0.0766 BFGS: 388 16:28:44 -49.793543 0.0814 BFGS: 389 16:28:44 -49.794911 0.1132 BFGS: 390 16:28:44 -49.795389 0.0369 BFGS: 391 16:28:44 -49.795827 0.0568 BFGS: 392 16:28:44 -49.796102 0.0566 BFGS: 393 16:28:44 -49.796329 0.0446 BFGS: 394 16:28:44 -49.796474 0.0312 BFGS: 395 16:28:44 -49.796535 0.0229 BFGS: 396 16:28:44 -49.796552 0.0157 BFGS: 397 16:28:44 -49.796564 0.0052 BFGS: 398 16:28:44 -49.796564 0.0008 BFGS: 399 16:28:45 -49.796563 0.0013 BFGS: 400 16:28:45 -49.796563 0.0007 BFGS: 401 16:28:45 -49.796563 0.0001 BFGS: 402 16:28:45 -49.796563 0.0000 BFGS: 403 16:28:45 -49.796563 0.0000 BFGS: 404 16:28:45 -49.796563 0.0000 BFGS: 405 16:28:45 -49.796563 0.0000 BFGS: 406 16:28:45 -49.796563 0.0000 Minimization converged after 406 steps. Maximum force component: 2.889211091291757e-09 eV/Angstrom Maximum stress component: 1.7378239611715802e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.65974649 0.23125134 0.93196056] [0.34025351 0.76874866 0.43196056] [0.26874866 0.15974649 0.18196056] [0.73125134 0.84025351 0.68196056] [0.84025351 0.73125134 0.31803944] [0.15974649 0.26874866 0.81803944] [0.23125134 0.65974649 0.06803944] [0.76874866 0.34025351 0.56803944] [0.17800577 0.06336831 0.26476229] [0.82199423 0.93663169 0.76476229] [0.43663169 0.67800577 0.51476229] [0.56336831 0.32199423 0.01476229] [0.32199423 0.56336831 0.98523771] [0.67800577 0.43663169 0.48523771] [0.06336831 0.17800577 0.73523771] [0.93663169 0.82199423 0.23523771]] cellpar = Cell([[4.22239525022934, -4.503664933431709e-37, 3.7509641346715545e-35], [-9.180868140872392e-36, 4.222395250229353, 1.2733605251262704e-16], [1.0292144105850131e-34, 2.6289451267228746e-16, 10.471091183658535]]) forces = [[-1.37822369e-09 1.08141781e-09 7.10453258e-10] [ 1.37822369e-09 -1.08141781e-09 7.10453258e-10] [-1.08141781e-09 -1.37822369e-09 7.10453258e-10] [ 1.08141781e-09 1.37822369e-09 7.10453258e-10] [ 1.37822369e-09 1.08141781e-09 -7.10453258e-10] [-1.37822369e-09 -1.08141781e-09 -7.10453258e-10] [ 1.08141781e-09 -1.37822369e-09 -7.10453258e-10] [-1.08141781e-09 1.37822369e-09 -7.10453258e-10] [ 2.66146037e-09 2.88921109e-09 1.36780647e-09] [-2.66146037e-09 -2.88921109e-09 1.36780647e-09] [-2.88921109e-09 2.66146037e-09 1.36780647e-09] [ 2.88921109e-09 -2.66146037e-09 1.36780647e-09] [-2.66146037e-09 2.88921109e-09 -1.36780647e-09] [ 2.66146037e-09 -2.88921109e-09 -1.36780647e-09] [ 2.88921109e-09 2.66146037e-09 -1.36780647e-09] [-2.88921109e-09 -2.66146037e-09 -1.36780647e-09]] stress = [-1.73782396e-11 -1.73782396e-11 6.19118176e-12 -3.63380729e-27 1.42737996e-31 -3.92991251e-47] energy per atom = -3.0690432773925522 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 16:28:46 -39.811356 12.2575 BFGS: 1 16:28:46 -45.205409 4.4613 BFGS: 2 16:28:46 -47.406775 2.4788 BFGS: 3 16:28:47 -47.805446 1.9721 BFGS: 4 16:28:47 -47.903076 1.2642 BFGS: 5 16:28:47 -47.958446 0.6598 BFGS: 6 16:28:47 -48.001686 0.2631 BFGS: 7 16:28:47 -48.014364 0.1420 BFGS: 8 16:28:47 -48.015903 0.1505 BFGS: 9 16:28:48 -48.023354 0.1969 BFGS: 10 16:28:48 -48.031740 0.2356 BFGS: 11 16:28:48 -48.041479 0.2485 BFGS: 12 16:28:48 -48.050683 0.2787 BFGS: 13 16:28:48 -48.062834 0.2269 BFGS: 14 16:28:48 -48.075118 0.2655 BFGS: 15 16:28:49 -48.086377 0.2915 BFGS: 16 16:28:49 -48.097113 0.2913 BFGS: 17 16:28:49 -48.107417 0.3008 BFGS: 18 16:28:49 -48.117195 0.2915 BFGS: 19 16:28:49 -48.126271 0.2652 BFGS: 20 16:28:49 -48.134393 0.2251 BFGS: 21 16:28:49 -48.141288 0.1777 BFGS: 22 16:28:50 -48.146853 0.1326 BFGS: 23 16:28:50 -48.151363 0.0978 BFGS: 24 16:28:50 -48.155315 0.0758 BFGS: 25 16:28:50 -48.159230 0.0740 BFGS: 26 16:28:50 -48.163881 0.0698 BFGS: 27 16:28:50 -48.169531 0.0610 BFGS: 28 16:28:50 -48.176833 0.0919 BFGS: 29 16:28:50 -48.185883 0.1271 BFGS: 30 16:28:51 -48.196960 0.1579 BFGS: 31 16:28:51 -48.210249 0.1831 BFGS: 32 16:28:51 -48.225815 0.2046 BFGS: 33 16:28:51 -48.243615 0.2214 BFGS: 34 16:28:51 -48.263564 0.2360 BFGS: 35 16:28:51 -48.285548 0.2461 BFGS: 36 16:28:51 -48.309741 0.2559 BFGS: 37 16:28:51 -48.335405 0.2600 BFGS: 38 16:28:52 -48.362896 0.2695 BFGS: 39 16:28:52 -48.392118 0.2627 BFGS: 40 16:28:52 -48.423051 0.2966 BFGS: 41 16:28:52 -48.453017 0.5327 BFGS: 42 16:28:52 -48.489174 0.4012 BFGS: 43 16:28:52 -48.523339 0.6282 BFGS: 44 16:28:52 -48.557966 0.8296 BFGS: 45 16:28:52 -48.592761 1.0209 BFGS: 46 16:28:52 -48.609226 1.2285 BFGS: 47 16:28:52 -48.647583 1.4261 BFGS: 48 16:28:53 -48.685254 1.5804 BFGS: 49 16:28:53 -48.722358 1.7385 BFGS: 50 16:28:53 -48.758734 1.8796 BFGS: 51 16:28:53 -48.794284 2.0144 BFGS: 52 16:28:53 -48.828915 2.1345 BFGS: 53 16:28:53 -48.862584 2.2435 BFGS: 54 16:28:53 -48.895269 2.3371 BFGS: 55 16:28:53 -48.926985 2.4166 BFGS: 56 16:28:53 -48.957761 2.4792 BFGS: 57 16:28:53 -48.987632 2.5248 BFGS: 58 16:28:53 -49.016141 2.5467 BFGS: 59 16:28:54 -49.044140 2.5438 BFGS: 60 16:28:54 -49.071460 2.5352 BFGS: 61 16:28:54 -49.098029 2.4916 BFGS: 62 16:28:54 -49.123783 2.4369 BFGS: 63 16:28:54 -49.148588 2.3430 BFGS: 64 16:28:54 -49.172281 2.2357 BFGS: 65 16:28:54 -49.194623 2.0856 BFGS: 66 16:28:54 -49.215363 1.9279 BFGS: 67 16:28:54 -49.234588 1.7284 BFGS: 68 16:28:54 -49.251408 1.5463 BFGS: 69 16:28:54 -49.266053 1.3248 BFGS: 70 16:28:55 -49.278447 1.1433 BFGS: 71 16:28:55 -49.288711 0.9278 BFGS: 72 16:28:55 -49.296933 0.7669 BFGS: 73 16:28:55 -49.303382 0.5961 BFGS: 74 16:28:55 -49.308191 0.4661 BFGS: 75 16:28:55 -49.311621 0.3496 BFGS: 76 16:28:55 -49.313801 0.2592 BFGS: 77 16:28:55 -49.314945 0.1872 BFGS: 78 16:28:55 -49.315361 0.1605 BFGS: 79 16:28:56 -49.316485 0.1149 BFGS: 80 16:28:56 -49.318865 0.0507 BFGS: 81 16:28:56 -49.323525 0.0423 BFGS: 82 16:28:56 -49.326413 0.0721 BFGS: 83 16:28:56 -49.328335 0.0956 BFGS: 84 16:28:56 -49.329458 0.0844 BFGS: 85 16:28:56 -49.329738 0.0327 BFGS: 86 16:28:56 -49.329827 0.0331 BFGS: 87 16:28:56 -49.330079 0.0913 BFGS: 88 16:28:57 -49.330489 0.1962 BFGS: 89 16:28:57 -49.331483 0.3700 BFGS: 90 16:28:57 -49.333361 0.5669 BFGS: 91 16:28:57 -49.335274 0.6746 BFGS: 92 16:28:57 -49.337282 0.7423 BFGS: 93 16:28:57 -49.339342 0.7901 BFGS: 94 16:28:57 -49.341518 0.8317 BFGS: 95 16:28:57 -49.343840 0.8499 BFGS: 96 16:28:57 -49.346529 0.8420 BFGS: 97 16:28:57 -49.349471 0.8066 BFGS: 98 16:28:57 -49.352543 0.7604 BFGS: 99 16:28:58 -49.355603 0.7087 BFGS: 100 16:28:58 -49.358572 0.6688 BFGS: 101 16:28:58 -49.361425 0.6289 BFGS: 102 16:28:58 -49.364151 0.6223 BFGS: 103 16:28:58 -49.367354 0.6836 BFGS: 104 16:28:58 -49.370324 0.6444 BFGS: 105 16:28:58 -49.373070 0.6137 BFGS: 106 16:28:58 -49.375768 0.5828 BFGS: 107 16:28:58 -49.378398 0.5603 BFGS: 108 16:28:59 -49.381009 0.5376 BFGS: 109 16:28:59 -49.383563 0.5222 BFGS: 110 16:28:59 -49.386140 0.5005 BFGS: 111 16:28:59 -49.388623 0.4983 BFGS: 112 16:28:59 -49.391399 0.4348 BFGS: 113 16:28:59 -49.394008 0.3936 BFGS: 114 16:28:59 -49.396598 0.3547 BFGS: 115 16:28:59 -49.399220 0.3176 BFGS: 116 16:28:59 -49.401897 0.2840 BFGS: 117 16:28:59 -49.404639 0.2563 BFGS: 118 16:28:59 -49.407448 0.2368 BFGS: 119 16:28:59 -49.410316 0.2268 BFGS: 120 16:28:59 -49.413225 0.2256 BFGS: 121 16:28:59 -49.416151 0.2310 BFGS: 122 16:28:59 -49.419066 0.2403 BFGS: 123 16:28:59 -49.421941 0.2513 BFGS: 124 16:28:59 -49.424752 0.2622 BFGS: 125 16:28:59 -49.427474 0.2720 BFGS: 126 16:28:59 -49.430089 0.2801 BFGS: 127 16:28:59 -49.432577 0.2861 BFGS: 128 16:28:59 -49.434925 0.2899 BFGS: 129 16:28:59 -49.437119 0.2913 BFGS: 130 16:28:59 -49.439147 0.2903 BFGS: 131 16:28:59 -49.441001 0.2869 BFGS: 132 16:29:00 -49.442672 0.2812 BFGS: 133 16:29:00 -49.444157 0.2730 BFGS: 134 16:29:00 -49.445457 0.2626 BFGS: 135 16:29:00 -49.446576 0.2500 BFGS: 136 16:29:00 -49.447530 0.2352 BFGS: 137 16:29:00 -49.448342 0.2183 BFGS: 138 16:29:00 -49.449048 0.1995 BFGS: 139 16:29:00 -49.449700 0.1790 BFGS: 140 16:29:00 -49.450357 0.1567 BFGS: 141 16:29:00 -49.451072 0.1348 BFGS: 142 16:29:00 -49.451892 0.1104 BFGS: 143 16:29:00 -49.452807 0.0956 BFGS: 144 16:29:00 -49.453919 0.0674 BFGS: 145 16:29:00 -49.454909 0.0790 BFGS: 146 16:29:00 -49.456254 0.0741 BFGS: 147 16:29:00 -49.457431 0.0741 BFGS: 148 16:29:00 -49.458734 0.0891 BFGS: 149 16:29:00 -49.460019 0.0976 BFGS: 150 16:29:00 -49.461299 0.1106 BFGS: 151 16:29:00 -49.462514 0.1195 BFGS: 152 16:29:00 -49.463662 0.1308 BFGS: 153 16:29:00 -49.464714 0.1378 BFGS: 154 16:29:00 -49.465682 0.1477 BFGS: 155 16:29:00 -49.466554 0.1518 BFGS: 156 16:29:00 -49.467353 0.1609 BFGS: 157 16:29:00 -49.468070 0.1616 BFGS: 158 16:29:00 -49.468738 0.1714 BFGS: 159 16:29:00 -49.469336 0.1668 BFGS: 160 16:29:00 -49.469913 0.1805 BFGS: 161 16:29:00 -49.470424 0.1677 BFGS: 162 16:29:00 -49.470940 0.1861 BFGS: 163 16:29:00 -49.471393 0.1701 BFGS: 164 16:29:00 -49.471858 0.1819 BFGS: 165 16:29:00 -49.472281 0.1725 BFGS: 166 16:29:00 -49.472708 0.1766 BFGS: 167 16:29:00 -49.473113 0.1714 BFGS: 168 16:29:01 -49.473517 0.1720 BFGS: 169 16:29:01 -49.473908 0.1684 BFGS: 170 16:29:01 -49.474299 0.1675 BFGS: 171 16:29:01 -49.474682 0.1643 BFGS: 172 16:29:01 -49.475063 0.1627 BFGS: 173 16:29:01 -49.475440 0.1596 BFGS: 174 16:29:01 -49.475817 0.1577 BFGS: 175 16:29:01 -49.476189 0.1542 BFGS: 176 16:29:01 -49.476563 0.1524 BFGS: 177 16:29:01 -49.476932 0.1484 BFGS: 178 16:29:01 -49.477304 0.1469 BFGS: 179 16:29:01 -49.477670 0.1419 BFGS: 180 16:29:01 -49.478041 0.1417 BFGS: 181 16:29:01 -49.478404 0.1344 BFGS: 182 16:29:01 -49.478775 0.1366 BFGS: 183 16:29:01 -49.479133 0.1264 BFGS: 184 16:29:01 -49.479503 0.1290 BFGS: 185 16:29:01 -49.479860 0.1201 BFGS: 186 16:29:01 -49.480225 0.1197 BFGS: 187 16:29:01 -49.480584 0.1134 BFGS: 188 16:29:01 -49.480945 0.1110 BFGS: 189 16:29:01 -49.481303 0.1060 BFGS: 190 16:29:01 -49.481663 0.1030 BFGS: 191 16:29:01 -49.482020 0.0986 BFGS: 192 16:29:01 -49.482377 0.0953 BFGS: 193 16:29:01 -49.482733 0.0913 BFGS: 194 16:29:01 -49.483089 0.0880 BFGS: 195 16:29:01 -49.483444 0.0841 BFGS: 196 16:29:01 -49.483798 0.0810 BFGS: 197 16:29:01 -49.484151 0.0773 BFGS: 198 16:29:01 -49.484504 0.0744 BFGS: 199 16:29:01 -49.484856 0.0708 BFGS: 200 16:29:01 -49.485207 0.0681 BFGS: 201 16:29:01 -49.485557 0.0646 BFGS: 202 16:29:01 -49.485907 0.0625 BFGS: 203 16:29:01 -49.486254 0.0588 BFGS: 204 16:29:01 -49.486602 0.0574 BFGS: 205 16:29:01 -49.486946 0.0533 BFGS: 206 16:29:01 -49.487293 0.0531 BFGS: 207 16:29:01 -49.487633 0.0481 BFGS: 208 16:29:01 -49.487978 0.0490 BFGS: 209 16:29:01 -49.488314 0.0440 BFGS: 210 16:29:02 -49.488655 0.0448 BFGS: 211 16:29:02 -49.488987 0.0410 BFGS: 212 16:29:02 -49.489324 0.0412 BFGS: 213 16:29:02 -49.489651 0.0403 BFGS: 214 16:29:02 -49.489982 0.0395 BFGS: 215 16:29:02 -49.490303 0.0396 BFGS: 216 16:29:02 -49.490629 0.0383 BFGS: 217 16:29:02 -49.490942 0.0389 BFGS: 218 16:29:02 -49.491259 0.0372 BFGS: 219 16:29:02 -49.491564 0.0379 BFGS: 220 16:29:02 -49.491871 0.0364 BFGS: 221 16:29:02 -49.492167 0.0368 BFGS: 222 16:29:02 -49.492463 0.0357 BFGS: 223 16:29:02 -49.492749 0.0357 BFGS: 224 16:29:02 -49.493032 0.0347 BFGS: 225 16:29:02 -49.493305 0.0345 BFGS: 226 16:29:02 -49.493574 0.0337 BFGS: 227 16:29:02 -49.493834 0.0332 BFGS: 228 16:29:02 -49.494088 0.0326 BFGS: 229 16:29:02 -49.494331 0.0316 BFGS: 230 16:29:02 -49.494571 0.0359 BFGS: 231 16:29:02 -49.494796 0.0335 BFGS: 232 16:29:02 -49.495021 0.0423 BFGS: 233 16:29:02 -49.495227 0.0357 BFGS: 234 16:29:02 -49.495437 0.0513 BFGS: 235 16:29:02 -49.495625 0.0418 BFGS: 236 16:29:02 -49.495819 0.0576 BFGS: 237 16:29:02 -49.495999 0.0529 BFGS: 238 16:29:02 -49.496184 0.0650 BFGS: 239 16:29:02 -49.496366 0.0653 BFGS: 240 16:29:02 -49.496561 0.0764 BFGS: 241 16:29:02 -49.496770 0.0799 BFGS: 242 16:29:02 -49.497018 0.0925 BFGS: 243 16:29:02 -49.497313 0.0985 BFGS: 244 16:29:02 -49.497719 0.1170 BFGS: 245 16:29:02 -49.498247 0.1249 BFGS: 246 16:29:02 -49.498905 0.1509 BFGS: 247 16:29:02 -49.499660 0.1573 BFGS: 248 16:29:02 -49.500664 0.1822 BFGS: 249 16:29:02 -49.501838 0.1930 BFGS: 250 16:29:02 -49.503103 0.2060 BFGS: 251 16:29:02 -49.504296 0.2036 BFGS: 252 16:29:03 -49.505219 0.2022 BFGS: 253 16:29:03 -49.506008 0.2029 BFGS: 254 16:29:03 -49.506740 0.2027 BFGS: 255 16:29:03 -49.507432 0.2023 BFGS: 256 16:29:03 -49.508098 0.2018 BFGS: 257 16:29:03 -49.508744 0.2011 BFGS: 258 16:29:03 -49.509376 0.2004 BFGS: 259 16:29:03 -49.509996 0.1997 BFGS: 260 16:29:03 -49.510605 0.1991 BFGS: 261 16:29:03 -49.511207 0.1984 BFGS: 262 16:29:03 -49.511806 0.1979 BFGS: 263 16:29:03 -49.512503 0.1757 BFGS: 264 16:29:03 -49.513158 0.1600 BFGS: 265 16:29:03 -49.513805 0.1466 BFGS: 266 16:29:03 -49.514412 0.1377 BFGS: 267 16:29:03 -49.514985 0.1316 BFGS: 268 16:29:03 -49.515527 0.1268 BFGS: 269 16:29:03 -49.516042 0.1231 BFGS: 270 16:29:03 -49.516533 0.1200 BFGS: 271 16:29:03 -49.517002 0.1173 BFGS: 272 16:29:03 -49.517451 0.1150 BFGS: 273 16:29:03 -49.517883 0.1129 BFGS: 274 16:29:03 -49.518299 0.1110 BFGS: 275 16:29:03 -49.518701 0.1091 BFGS: 276 16:29:03 -49.519091 0.1073 BFGS: 277 16:29:03 -49.519474 0.1053 BFGS: 278 16:29:03 -49.519851 0.1029 BFGS: 279 16:29:03 -49.520226 0.0999 BFGS: 280 16:29:03 -49.520604 0.0961 BFGS: 281 16:29:03 -49.520985 0.0915 BFGS: 282 16:29:04 -49.521371 0.0865 BFGS: 283 16:29:04 -49.521762 0.0811 BFGS: 284 16:29:04 -49.522155 0.0757 BFGS: 285 16:29:04 -49.522552 0.0700 BFGS: 286 16:29:04 -49.522952 0.0640 BFGS: 287 16:29:04 -49.523357 0.0570 BFGS: 288 16:29:04 -49.523777 0.0484 BFGS: 289 16:29:04 -49.524236 0.0570 BFGS: 290 16:29:04 -49.524769 0.0737 BFGS: 291 16:29:04 -49.525256 0.0789 BFGS: 292 16:29:04 -49.525708 0.0851 BFGS: 293 16:29:04 -49.526143 0.1001 BFGS: 294 16:29:04 -49.526568 0.1177 BFGS: 295 16:29:04 -49.526990 0.1354 BFGS: 296 16:29:04 -49.527409 0.1535 BFGS: 297 16:29:04 -49.527829 0.1723 BFGS: 298 16:29:04 -49.528250 0.1919 BFGS: 299 16:29:04 -49.528673 0.2123 BFGS: 300 16:29:04 -49.529101 0.2338 BFGS: 301 16:29:04 -49.529533 0.2563 BFGS: 302 16:29:04 -49.529971 0.2799 BFGS: 303 16:29:04 -49.530417 0.3046 BFGS: 304 16:29:04 -49.530874 0.3304 BFGS: 305 16:29:04 -49.531343 0.3573 BFGS: 306 16:29:04 -49.531827 0.3851 BFGS: 307 16:29:04 -49.532330 0.4139 BFGS: 308 16:29:04 -49.532856 0.4434 BFGS: 309 16:29:04 -49.533408 0.4735 BFGS: 310 16:29:04 -49.533993 0.5038 BFGS: 311 16:29:04 -49.534616 0.5342 BFGS: 312 16:29:05 -49.535282 0.5640 BFGS: 313 16:29:05 -49.535999 0.5929 BFGS: 314 16:29:05 -49.536772 0.6201 BFGS: 315 16:29:05 -49.537607 0.6449 BFGS: 316 16:29:05 -49.538509 0.6664 BFGS: 317 16:29:05 -49.539480 0.6837 BFGS: 318 16:29:05 -49.540521 0.6957 BFGS: 319 16:29:05 -49.541627 0.7014 BFGS: 320 16:29:05 -49.542790 0.6996 BFGS: 321 16:29:05 -49.543995 0.6897 BFGS: 322 16:29:05 -49.545222 0.6708 BFGS: 323 16:29:05 -49.546448 0.6429 BFGS: 324 16:29:05 -49.547645 0.6060 BFGS: 325 16:29:05 -49.548786 0.5605 BFGS: 326 16:29:05 -49.549847 0.5074 BFGS: 327 16:29:05 -49.550805 0.4476 BFGS: 328 16:29:05 -49.551647 0.3820 BFGS: 329 16:29:05 -49.552360 0.3113 BFGS: 330 16:29:05 -49.552941 0.2364 BFGS: 331 16:29:05 -49.553386 0.1573 BFGS: 332 16:29:05 -49.553697 0.0746 BFGS: 333 16:29:05 -49.553881 0.0360 BFGS: 334 16:29:05 -49.553945 0.0686 BFGS: 335 16:29:05 -49.554035 0.1100 BFGS: 336 16:29:05 -49.554088 0.1227 BFGS: 337 16:29:05 -49.554133 0.1201 BFGS: 338 16:29:05 -49.554194 0.1145 BFGS: 339 16:29:05 -49.554333 0.1149 BFGS: 340 16:29:05 -49.554662 0.1478 BFGS: 341 16:29:06 -49.555467 0.2383 BFGS: 342 16:29:06 -49.556962 0.3692 BFGS: 343 16:29:06 -49.558899 0.4936 BFGS: 344 16:29:06 -49.561046 0.5950 BFGS: 345 16:29:06 -49.563313 0.6678 BFGS: 346 16:29:06 -49.565125 0.7039 BFGS: 347 16:29:06 -49.566766 0.7234 BFGS: 348 16:29:06 -49.568347 0.7336 BFGS: 349 16:29:06 -49.569873 0.7368 BFGS: 350 16:29:06 -49.571372 0.7350 BFGS: 351 16:29:06 -49.572830 0.7284 BFGS: 352 16:29:06 -49.574277 0.7187 BFGS: 353 16:29:06 -49.575664 0.7040 BFGS: 354 16:29:06 -49.577103 0.6895 BFGS: 355 16:29:06 -49.578337 0.6636 BFGS: 356 16:29:06 -49.579909 0.6536 BFGS: 357 16:29:06 -49.581049 0.6199 BFGS: 358 16:29:06 -49.582348 0.5946 BFGS: 359 16:29:06 -49.583522 0.5592 BFGS: 360 16:29:06 -49.584734 0.5233 BFGS: 361 16:29:06 -49.585888 0.4804 BFGS: 362 16:29:06 -49.587064 0.4346 BFGS: 363 16:29:06 -49.588193 0.3802 BFGS: 364 16:29:06 -49.589381 0.3231 BFGS: 365 16:29:06 -49.590503 0.2483 BFGS: 366 16:29:06 -49.591921 0.2308 BFGS: 367 16:29:06 -49.592591 0.0979 BFGS: 368 16:29:07 -49.593358 0.2024 BFGS: 369 16:29:07 -49.593874 0.2125 BFGS: 370 16:29:07 -49.594366 0.2072 BFGS: 371 16:29:07 -49.594838 0.1978 BFGS: 372 16:29:07 -49.595298 0.1860 BFGS: 373 16:29:07 -49.595750 0.1710 BFGS: 374 16:29:07 -49.596205 0.1527 BFGS: 375 16:29:07 -49.596673 0.1301 BFGS: 376 16:29:07 -49.597180 0.1025 BFGS: 377 16:29:07 -49.597755 0.0765 BFGS: 378 16:29:07 -49.598100 0.0323 BFGS: 379 16:29:07 -49.598375 0.0322 BFGS: 380 16:29:07 -49.598477 0.0206 BFGS: 381 16:29:07 -49.598485 0.0288 BFGS: 382 16:29:07 -49.598506 0.0106 BFGS: 383 16:29:07 -49.598512 0.0064 BFGS: 384 16:29:07 -49.598521 0.0035 BFGS: 385 16:29:07 -49.598522 0.0023 BFGS: 386 16:29:07 -49.598521 0.0020 BFGS: 387 16:29:07 -49.598521 0.0006 BFGS: 388 16:29:07 -49.598521 0.0002 BFGS: 389 16:29:07 -49.598521 0.0000 BFGS: 390 16:29:07 -49.598521 0.0000 BFGS: 391 16:29:07 -49.598521 0.0000 BFGS: 392 16:29:07 -49.598521 0.0000 BFGS: 393 16:29:07 -49.598521 0.0000 BFGS: 394 16:29:07 -49.598521 0.0000 BFGS: 395 16:29:07 -49.598521 0.0000 BFGS: 396 16:29:07 -49.598521 0.0000 Minimization converged after 396 steps. Maximum force component: 1.8210505451466586e-09 eV/Angstrom Maximum stress component: 9.424187038373089e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.93347702 0.19200092 0.1272891 ] [0.06652298 0.80799908 0.6272891 ] [0.30799908 0.43347702 0.3772891 ] [0.69200092 0.56652298 0.8772891 ] [0.56652298 0.69200092 0.1227109 ] [0.43347702 0.30799908 0.6227109 ] [0.19200092 0.93347702 0.8727109 ] [0.80799908 0.06652298 0.3727109 ] [0.98585453 0.2335468 0.21340418] [0.01414547 0.7664532 0.71340418] [0.2664532 0.48585453 0.46340418] [0.7335468 0.51414547 0.96340418] [0.51414547 0.7335468 0.03659582] [0.48585453 0.2664532 0.53659582] [0.2335468 0.98585453 0.78659582] [0.7664532 0.01414547 0.28659582]] cellpar = Cell([[3.8842584941307763, 1.0227695273536761e-35, -2.0929686475349582e-36], [2.1559902069693048e-35, 3.8842584941307936, -6.0448703608598544e-18], [-6.445308202059758e-36, -4.123826864383337e-17, 11.596784824463718]]) forces = [[ 2.48313001e-10 6.11863392e-10 -1.82105055e-09] [-2.48313001e-10 -6.11863392e-10 -1.82105055e-09] [-6.11863392e-10 2.48313001e-10 -1.82105055e-09] [ 6.11863392e-10 -2.48313001e-10 -1.82105055e-09] [-2.48313001e-10 6.11863392e-10 1.82105055e-09] [ 2.48313001e-10 -6.11863392e-10 1.82105055e-09] [ 6.11863392e-10 2.48313001e-10 1.82105055e-09] [-6.11863392e-10 -2.48313001e-10 1.82105055e-09] [-9.28148628e-10 -1.20326373e-09 7.36876975e-10] [ 9.28148628e-10 1.20326373e-09 7.36876975e-10] [ 1.20326373e-09 -9.28148628e-10 7.36876975e-10] [-1.20326373e-09 9.28148628e-10 7.36876975e-10] [ 9.28148628e-10 -1.20326373e-09 -7.36876975e-10] [-9.28148628e-10 1.20326373e-09 -7.36876975e-10] [-1.20326373e-09 -9.28148628e-10 -7.36876975e-10] [ 1.20326373e-09 9.28148628e-10 -7.36876975e-10]] stress = [ 1.65402133e-11 1.65402133e-11 -9.42418704e-11 9.23309724e-27 4.76076729e-46 -5.23977664e-62] energy per atom = -3.0566656930731484 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 16:29:09 -36.157949 9.6752 BFGS: 1 16:29:09 -41.581859 4.4727 BFGS: 2 16:29:09 -43.414451 3.7108 BFGS: 3 16:29:09 -44.009356 3.2960 BFGS: 4 16:29:09 -44.529869 2.9708 BFGS: 5 16:29:09 -45.005513 2.2771 BFGS: 6 16:29:09 -45.399491 2.1499 BFGS: 7 16:29:09 -45.796667 1.8942 BFGS: 8 16:29:09 -46.164197 1.7163 BFGS: 9 16:29:09 -46.517773 1.5247 BFGS: 10 16:29:09 -46.833535 1.2990 BFGS: 11 16:29:09 -47.120024 1.0910 BFGS: 12 16:29:09 -47.368549 0.9037 BFGS: 13 16:29:09 -47.589678 0.7533 BFGS: 14 16:29:09 -47.776288 0.6579 BFGS: 15 16:29:10 -47.932703 0.5945 BFGS: 16 16:29:10 -48.063727 0.5547 BFGS: 17 16:29:10 -48.155747 0.5069 BFGS: 18 16:29:10 -48.238463 0.3093 BFGS: 19 16:29:10 -48.317518 0.4377 BFGS: 20 16:29:10 -48.396170 0.6190 BFGS: 21 16:29:10 -48.473498 0.8225 BFGS: 22 16:29:10 -48.547997 1.0313 BFGS: 23 16:29:10 -48.619801 1.2041 BFGS: 24 16:29:10 -48.689287 1.3144 BFGS: 25 16:29:10 -48.756894 1.3367 BFGS: 26 16:29:10 -48.822608 1.2540 BFGS: 27 16:29:10 -48.885315 1.0693 BFGS: 28 16:29:10 -48.942540 0.8162 BFGS: 29 16:29:10 -48.991416 0.5511 BFGS: 30 16:29:10 -49.030440 0.3854 BFGS: 31 16:29:10 -49.058855 0.3013 BFGS: 32 16:29:10 -49.078525 0.2690 BFGS: 33 16:29:10 -49.088913 0.1683 BFGS: 34 16:29:10 -49.094244 0.5516 BFGS: 35 16:29:10 -49.103018 0.2291 BFGS: 36 16:29:10 -49.121644 0.5139 BFGS: 37 16:29:10 -49.147538 0.8669 BFGS: 38 16:29:10 -49.177756 1.0959 BFGS: 39 16:29:10 -49.208771 1.2111 BFGS: 40 16:29:10 -49.238488 1.2429 BFGS: 41 16:29:10 -49.266009 1.2108 BFGS: 42 16:29:11 -49.290948 1.1324 BFGS: 43 16:29:11 -49.313061 1.0213 BFGS: 44 16:29:11 -49.332190 0.8882 BFGS: 45 16:29:11 -49.348263 0.7416 BFGS: 46 16:29:11 -49.361294 0.5885 BFGS: 47 16:29:11 -49.371375 0.4346 BFGS: 48 16:29:11 -49.378667 0.2850 BFGS: 49 16:29:11 -49.383388 0.1446 BFGS: 50 16:29:11 -49.385811 0.0331 BFGS: 51 16:29:11 -49.386359 0.0479 BFGS: 52 16:29:11 -49.386437 0.0419 BFGS: 53 16:29:11 -49.386807 0.0250 BFGS: 54 16:29:11 -49.387273 0.0994 BFGS: 55 16:29:11 -49.388374 0.2493 BFGS: 56 16:29:11 -49.390147 0.4005 BFGS: 57 16:29:11 -49.392416 0.5082 BFGS: 58 16:29:11 -49.395081 0.5767 BFGS: 59 16:29:11 -49.398013 0.6132 BFGS: 60 16:29:11 -49.401087 0.6234 BFGS: 61 16:29:11 -49.404189 0.6119 BFGS: 62 16:29:11 -49.407211 0.5826 BFGS: 63 16:29:11 -49.410060 0.5389 BFGS: 64 16:29:11 -49.412657 0.4836 BFGS: 65 16:29:11 -49.414942 0.4194 BFGS: 66 16:29:11 -49.416872 0.3483 BFGS: 67 16:29:11 -49.418418 0.2721 BFGS: 68 16:29:11 -49.419568 0.1924 BFGS: 69 16:29:11 -49.420323 0.1104 BFGS: 70 16:29:11 -49.420700 0.0421 BFGS: 71 16:29:11 -49.420778 0.0343 BFGS: 72 16:29:11 -49.420832 0.0314 BFGS: 73 16:29:11 -49.421068 0.0802 BFGS: 74 16:29:11 -49.421545 0.1386 BFGS: 75 16:29:11 -49.422301 0.1839 BFGS: 76 16:29:12 -49.423311 0.2177 BFGS: 77 16:29:12 -49.424529 0.2410 BFGS: 78 16:29:12 -49.425886 0.2574 BFGS: 79 16:29:12 -49.427339 0.2679 BFGS: 80 16:29:12 -49.428842 0.2738 BFGS: 81 16:29:12 -49.430350 0.2742 BFGS: 82 16:29:12 -49.431876 0.2661 BFGS: 83 16:29:12 -49.433427 0.2342 BFGS: 84 16:29:12 -49.435598 0.3873 BFGS: 85 16:29:12 -49.437939 0.4052 BFGS: 86 16:29:12 -49.440338 0.4212 BFGS: 87 16:29:12 -49.442734 0.4282 BFGS: 88 16:29:12 -49.445121 0.4267 BFGS: 89 16:29:12 -49.447481 0.4213 BFGS: 90 16:29:12 -49.449795 0.4139 BFGS: 91 16:29:12 -49.452052 0.4062 BFGS: 92 16:29:12 -49.454243 0.3997 BFGS: 93 16:29:13 -49.456361 0.4074 BFGS: 94 16:29:13 -49.458401 0.4251 BFGS: 95 16:29:13 -49.460362 0.4431 BFGS: 96 16:29:13 -49.462245 0.4614 BFGS: 97 16:29:13 -49.464053 0.4798 BFGS: 98 16:29:13 -49.465794 0.4982 BFGS: 99 16:29:13 -49.467477 0.5164 BFGS: 100 16:29:13 -49.469115 0.5342 BFGS: 101 16:29:13 -49.470721 0.5515 BFGS: 102 16:29:13 -49.472309 0.5681 BFGS: 103 16:29:13 -49.473893 0.5949 BFGS: 104 16:29:13 -49.475486 0.6273 BFGS: 105 16:29:13 -49.477099 0.6593 BFGS: 106 16:29:13 -49.478740 0.6906 BFGS: 107 16:29:13 -49.480417 0.7211 BFGS: 108 16:29:13 -49.482133 0.7508 BFGS: 109 16:29:13 -49.483893 0.7796 BFGS: 110 16:29:13 -49.485696 0.8077 BFGS: 111 16:29:13 -49.487546 0.8349 BFGS: 112 16:29:13 -49.489441 0.8615 BFGS: 113 16:29:13 -49.491382 0.8873 BFGS: 114 16:29:13 -49.493368 0.9123 BFGS: 115 16:29:13 -49.495400 0.9366 BFGS: 116 16:29:13 -49.497479 0.9600 BFGS: 117 16:29:13 -49.499603 0.9824 BFGS: 118 16:29:13 -49.501775 1.0037 BFGS: 119 16:29:13 -49.503996 1.0236 BFGS: 120 16:29:13 -49.506265 1.0418 BFGS: 121 16:29:13 -49.508607 1.0568 BFGS: 122 16:29:13 -49.510879 1.0744 BFGS: 123 16:29:13 -49.513249 1.0890 BFGS: 124 16:29:13 -49.515704 1.1003 BFGS: 125 16:29:13 -49.518236 1.1078 BFGS: 126 16:29:13 -49.520838 1.1109 BFGS: 127 16:29:13 -49.523505 1.1088 BFGS: 128 16:29:14 -49.526235 1.1007 BFGS: 129 16:29:14 -49.529023 1.0856 BFGS: 130 16:29:14 -49.531862 1.0623 BFGS: 131 16:29:14 -49.534743 1.0296 BFGS: 132 16:29:14 -49.537649 0.9859 BFGS: 133 16:29:14 -49.540558 0.9296 BFGS: 134 16:29:14 -49.543437 0.8583 BFGS: 135 16:29:14 -49.546235 0.7694 BFGS: 136 16:29:14 -49.548882 0.6587 BFGS: 137 16:29:14 -49.551273 0.5196 BFGS: 138 16:29:14 -49.553241 0.3367 BFGS: 139 16:29:14 -49.554295 0.1679 BFGS: 140 16:29:14 -49.554915 0.1048 BFGS: 141 16:29:14 -49.555825 0.1302 BFGS: 142 16:29:14 -49.556203 0.2008 BFGS: 143 16:29:14 -49.556495 0.2704 BFGS: 144 16:29:14 -49.556864 0.3362 BFGS: 145 16:29:14 -49.557598 0.4121 BFGS: 146 16:29:14 -49.558432 0.4325 BFGS: 147 16:29:14 -49.559351 0.3992 BFGS: 148 16:29:14 -49.560234 0.3094 BFGS: 149 16:29:14 -49.560719 0.2004 BFGS: 150 16:29:14 -49.560884 0.1631 BFGS: 151 16:29:14 -49.561201 0.1367 BFGS: 152 16:29:14 -49.561570 0.1538 BFGS: 153 16:29:14 -49.562443 0.1949 BFGS: 154 16:29:14 -49.563139 0.1939 BFGS: 155 16:29:14 -49.563711 0.1762 BFGS: 156 16:29:14 -49.564197 0.1525 BFGS: 157 16:29:14 -49.564602 0.1260 BFGS: 158 16:29:14 -49.564923 0.0979 BFGS: 159 16:29:14 -49.565158 0.0692 BFGS: 160 16:29:14 -49.565305 0.0405 BFGS: 161 16:29:14 -49.565360 0.0146 BFGS: 162 16:29:14 -49.565361 0.0119 BFGS: 163 16:29:14 -49.565362 0.0109 BFGS: 164 16:29:14 -49.565362 0.0100 BFGS: 165 16:29:14 -49.565364 0.0103 BFGS: 166 16:29:14 -49.565367 0.0128 BFGS: 167 16:29:14 -49.565374 0.0189 BFGS: 168 16:29:15 -49.565394 0.0307 BFGS: 169 16:29:15 -49.565445 0.0531 BFGS: 170 16:29:15 -49.565584 0.1048 BFGS: 171 16:29:15 -49.565826 0.2235 BFGS: 172 16:29:15 -49.566393 0.2781 BFGS: 173 16:29:15 -49.567004 0.3021 BFGS: 174 16:29:15 -49.567639 0.3023 BFGS: 175 16:29:15 -49.568276 0.2885 BFGS: 176 16:29:15 -49.568898 0.2712 BFGS: 177 16:29:15 -49.569508 0.2517 BFGS: 178 16:29:15 -49.570116 0.2330 BFGS: 179 16:29:15 -49.570743 0.2142 BFGS: 180 16:29:15 -49.571412 0.2044 BFGS: 181 16:29:15 -49.572176 0.1832 BFGS: 182 16:29:15 -49.572933 0.2356 BFGS: 183 16:29:15 -49.573885 0.2277 BFGS: 184 16:29:15 -49.575088 0.2574 BFGS: 185 16:29:15 -49.576720 0.2800 BFGS: 186 16:29:15 -49.578553 0.3086 BFGS: 187 16:29:15 -49.580625 0.3269 BFGS: 188 16:29:15 -49.582946 0.3482 BFGS: 189 16:29:15 -49.585590 0.3573 BFGS: 190 16:29:15 -49.588678 0.3790 BFGS: 191 16:29:15 -49.592051 0.3768 BFGS: 192 16:29:15 -49.596415 0.4067 BFGS: 193 16:29:15 -49.600852 0.3978 BFGS: 194 16:29:15 -49.607414 0.4228 BFGS: 195 16:29:15 -49.613739 0.3967 BFGS: 196 16:29:15 -49.625240 0.4657 BFGS: 197 16:29:15 -49.634594 0.3678 BFGS: 198 16:29:15 -49.645846 0.5453 BFGS: 199 16:29:15 -49.660368 0.3619 BFGS: 200 16:29:15 -49.669093 0.4999 BFGS: 201 16:29:15 -49.678212 0.4328 BFGS: 202 16:29:15 -49.687498 0.3343 BFGS: 203 16:29:15 -49.691953 0.3686 BFGS: 204 16:29:15 -49.701133 0.2000 BFGS: 205 16:29:16 -49.705074 0.4075 BFGS: 206 16:29:16 -49.707356 0.4617 BFGS: 207 16:29:16 -49.710462 0.4861 BFGS: 208 16:29:16 -49.713299 0.4198 BFGS: 209 16:29:16 -49.716515 0.4394 BFGS: 210 16:29:16 -49.719208 0.3811 BFGS: 211 16:29:16 -49.721802 0.3739 BFGS: 212 16:29:16 -49.724216 0.3188 BFGS: 213 16:29:16 -49.726296 0.3235 BFGS: 214 16:29:16 -49.728412 0.2696 BFGS: 215 16:29:16 -49.730219 0.2839 BFGS: 216 16:29:16 -49.732340 0.2797 BFGS: 217 16:29:16 -49.734183 0.2238 BFGS: 218 16:29:16 -49.735623 0.2500 BFGS: 219 16:29:16 -49.737128 0.2097 BFGS: 220 16:29:16 -49.738411 0.2199 BFGS: 221 16:29:16 -49.739681 0.1909 BFGS: 222 16:29:16 -49.740800 0.1938 BFGS: 223 16:29:16 -49.741884 0.1650 BFGS: 224 16:29:16 -49.742823 0.1710 BFGS: 225 16:29:16 -49.743744 0.1375 BFGS: 226 16:29:16 -49.744502 0.1514 BFGS: 227 16:29:16 -49.745262 0.1142 BFGS: 228 16:29:16 -49.745854 0.1313 BFGS: 229 16:29:16 -49.746444 0.0974 BFGS: 230 16:29:16 -49.746890 0.1088 BFGS: 231 16:29:16 -49.747311 0.0777 BFGS: 232 16:29:16 -49.747607 0.0878 BFGS: 233 16:29:16 -49.747865 0.0518 BFGS: 234 16:29:16 -49.748000 0.0769 BFGS: 235 16:29:16 -49.748102 0.0415 BFGS: 236 16:29:16 -49.748118 0.0599 BFGS: 237 16:29:16 -49.748151 0.0567 BFGS: 238 16:29:16 -49.748302 0.0772 BFGS: 239 16:29:16 -49.748467 0.0451 BFGS: 240 16:29:16 -49.748753 0.1115 BFGS: 241 16:29:16 -49.748952 0.0747 BFGS: 242 16:29:16 -49.749402 0.0616 BFGS: 243 16:29:16 -49.749954 0.0560 BFGS: 244 16:29:16 -49.750631 0.0548 BFGS: 245 16:29:17 -49.751287 0.0604 BFGS: 246 16:29:17 -49.751903 0.0564 BFGS: 247 16:29:17 -49.752523 0.0890 BFGS: 248 16:29:17 -49.753090 0.0692 BFGS: 249 16:29:17 -49.753649 0.0742 BFGS: 250 16:29:17 -49.754189 0.0692 BFGS: 251 16:29:17 -49.754718 0.0679 BFGS: 252 16:29:17 -49.755236 0.0621 BFGS: 253 16:29:17 -49.755746 0.0594 BFGS: 254 16:29:17 -49.756249 0.0613 BFGS: 255 16:29:17 -49.756748 0.0692 BFGS: 256 16:29:17 -49.757241 0.0723 BFGS: 257 16:29:17 -49.757730 0.0842 BFGS: 258 16:29:17 -49.758213 0.0873 BFGS: 259 16:29:17 -49.758693 0.0974 BFGS: 260 16:29:17 -49.759169 0.1018 BFGS: 261 16:29:17 -49.759643 0.1099 BFGS: 262 16:29:17 -49.760116 0.1137 BFGS: 263 16:29:17 -49.760587 0.1208 BFGS: 264 16:29:17 -49.761062 0.1227 BFGS: 265 16:29:17 -49.761535 0.1303 BFGS: 266 16:29:17 -49.762020 0.1295 BFGS: 267 16:29:17 -49.762500 0.1379 BFGS: 268 16:29:17 -49.763005 0.1363 BFGS: 269 16:29:17 -49.763508 0.1430 BFGS: 270 16:29:17 -49.764049 0.1419 BFGS: 271 16:29:17 -49.764587 0.1475 BFGS: 272 16:29:17 -49.765181 0.1457 BFGS: 273 16:29:17 -49.765751 0.1524 BFGS: 274 16:29:18 -49.766403 0.1507 BFGS: 275 16:29:18 -49.767026 0.1555 BFGS: 276 16:29:18 -49.767719 0.1571 BFGS: 277 16:29:18 -49.768426 0.1577 BFGS: 278 16:29:18 -49.769168 0.1621 BFGS: 279 16:29:18 -49.769955 0.1606 BFGS: 280 16:29:18 -49.770758 0.1659 BFGS: 281 16:29:18 -49.771619 0.1644 BFGS: 282 16:29:18 -49.772496 0.1681 BFGS: 283 16:29:18 -49.773433 0.1669 BFGS: 284 16:29:18 -49.774389 0.1690 BFGS: 285 16:29:18 -49.775401 0.1671 BFGS: 286 16:29:18 -49.776402 0.1682 BFGS: 287 16:29:18 -49.777456 0.1646 BFGS: 288 16:29:18 -49.778479 0.1656 BFGS: 289 16:29:18 -49.779571 0.1595 BFGS: 290 16:29:18 -49.780588 0.1618 BFGS: 291 16:29:18 -49.781710 0.1526 BFGS: 292 16:29:18 -49.782711 0.1558 BFGS: 293 16:29:18 -49.783822 0.1463 BFGS: 294 16:29:18 -49.784825 0.1469 BFGS: 295 16:29:18 -49.785898 0.1385 BFGS: 296 16:29:18 -49.786886 0.1373 BFGS: 297 16:29:18 -49.787912 0.1288 BFGS: 298 16:29:18 -49.788864 0.1310 BFGS: 299 16:29:18 -49.789803 0.1192 BFGS: 300 16:29:18 -49.790730 0.1114 BFGS: 301 16:29:18 -49.791564 0.1048 BFGS: 302 16:29:18 -49.792418 0.0918 BFGS: 303 16:29:18 -49.793140 0.0896 BFGS: 304 16:29:18 -49.793887 0.0723 BFGS: 305 16:29:18 -49.794484 0.0714 BFGS: 306 16:29:18 -49.795081 0.0532 BFGS: 307 16:29:19 -49.795537 0.0504 BFGS: 308 16:29:19 -49.795954 0.0330 BFGS: 309 16:29:19 -49.796237 0.0277 BFGS: 310 16:29:19 -49.796444 0.0105 BFGS: 311 16:29:19 -49.796513 0.0065 BFGS: 312 16:29:19 -49.796525 0.0111 BFGS: 313 16:29:19 -49.796531 0.0071 BFGS: 314 16:29:19 -49.796545 0.0060 BFGS: 315 16:29:19 -49.796550 0.0058 BFGS: 316 16:29:19 -49.796553 0.0047 BFGS: 317 16:29:19 -49.796554 0.0030 BFGS: 318 16:29:19 -49.796554 0.0026 BFGS: 319 16:29:19 -49.796555 0.0018 BFGS: 320 16:29:19 -49.796556 0.0014 BFGS: 321 16:29:19 -49.796559 0.0022 BFGS: 322 16:29:19 -49.796562 0.0039 BFGS: 323 16:29:19 -49.796564 0.0046 BFGS: 324 16:29:19 -49.796565 0.0031 BFGS: 325 16:29:20 -49.796563 0.0009 BFGS: 326 16:29:20 -49.796563 0.0001 BFGS: 327 16:29:20 -49.796563 0.0000 BFGS: 328 16:29:20 -49.796563 0.0000 BFGS: 329 16:29:20 -49.796563 0.0000 BFGS: 330 16:29:20 -49.796563 0.0000 BFGS: 331 16:29:20 -49.796563 0.0000 BFGS: 332 16:29:20 -49.796563 0.0000 Minimization converged after 332 steps. Maximum force component: 1.0949532923003227e-09 eV/Angstrom Maximum stress component: 1.7338203657798252e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.65974649 0.23125134 0.93196056] [0.34025351 0.76874866 0.43196056] [0.26874866 0.15974649 0.18196056] [0.73125134 0.84025351 0.68196056] [0.84025351 0.73125134 0.31803944] [0.15974649 0.26874866 0.81803944] [0.23125134 0.65974649 0.06803944] [0.76874866 0.34025351 0.56803944] [0.17800578 0.06336831 0.26476229] [0.82199422 0.93663169 0.76476229] [0.43663169 0.67800578 0.51476229] [0.56336831 0.32199422 0.01476229] [0.32199422 0.56336831 0.98523771] [0.67800578 0.43663169 0.48523771] [0.06336831 0.17800578 0.73523771] [0.93663169 0.82199422 0.23523771]] cellpar = Cell([[4.222395250720494, -3.0089469130823143e-36, -7.919030714740645e-37], [-1.4413053748594828e-37, 4.222395250720508, 6.914479761163277e-17], [2.0484462325123915e-36, 1.746915322784917e-16, 10.471091185794885]]) forces = [[ 1.05724569e-09 -1.09495329e-09 -6.40262668e-10] [-1.05724569e-09 1.09495329e-09 -6.40262668e-10] [ 1.09495329e-09 1.05724569e-09 -6.40262668e-10] [-1.09495329e-09 -1.05724569e-09 -6.40262668e-10] [-1.05724569e-09 -1.09495329e-09 6.40262668e-10] [ 1.05724569e-09 1.09495329e-09 6.40262668e-10] [-1.09495329e-09 1.05724569e-09 6.40262668e-10] [ 1.09495329e-09 -1.05724569e-09 6.40262668e-10] [-8.62763456e-10 -8.34948168e-10 -7.15276344e-10] [ 8.62763456e-10 8.34948168e-10 -7.15276344e-10] [ 8.34948168e-10 -8.62763456e-10 -7.15276344e-10] [-8.34948168e-10 8.62763456e-10 -7.15276344e-10] [ 8.62763456e-10 -8.34948168e-10 7.15276344e-10] [-8.62763456e-10 8.34948168e-10 7.15276344e-10] [-8.34948168e-10 -8.62763456e-10 7.15276344e-10] [ 8.34948168e-10 8.62763456e-10 7.15276344e-10]] stress = [-1.73382037e-11 -1.73382037e-11 -3.62821438e-12 -4.26588089e-27 -9.73224014e-49 -2.71500929e-64] energy per atom = -3.069043277392692 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1