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 12:07:05 -36.691089 9.116823 BFGS: 1 12:07:05 -41.636456 4.606867 BFGS: 2 12:07:05 -43.275914 3.871255 BFGS: 3 12:07:05 -43.836660 3.461373 BFGS: 4 12:07:05 -44.307064 3.125922 BFGS: 5 12:07:05 -44.765072 2.835939 BFGS: 6 12:07:05 -45.160870 2.135004 BFGS: 7 12:07:06 -45.511748 1.941842 BFGS: 8 12:07:06 -45.854056 1.688876 BFGS: 9 12:07:06 -46.165827 1.507282 BFGS: 10 12:07:06 -46.463039 1.332289 BFGS: 11 12:07:06 -46.720400 1.124193 BFGS: 12 12:07:07 -46.952879 0.952474 BFGS: 13 12:07:07 -47.161127 0.795314 BFGS: 14 12:07:07 -47.340544 0.658394 BFGS: 15 12:07:07 -47.502971 0.578412 BFGS: 16 12:07:07 -47.642122 0.507545 BFGS: 17 12:07:08 -47.760173 0.444090 BFGS: 18 12:07:08 -47.859705 0.387210 BFGS: 19 12:07:08 -47.943752 0.336360 BFGS: 20 12:07:08 -47.999360 0.306029 BFGS: 21 12:07:08 -48.048019 0.241431 BFGS: 22 12:07:08 -48.095048 0.252999 BFGS: 23 12:07:08 -48.142152 0.310540 BFGS: 24 12:07:08 -48.188932 0.399802 BFGS: 25 12:07:08 -48.235453 0.563865 BFGS: 26 12:07:09 -48.280925 0.753125 BFGS: 27 12:07:09 -48.325297 0.946786 BFGS: 28 12:07:09 -48.368823 1.133957 BFGS: 29 12:07:09 -48.411889 1.303313 BFGS: 30 12:07:10 -48.454983 1.443756 BFGS: 31 12:07:10 -48.498618 1.545371 BFGS: 32 12:07:10 -48.543209 1.600403 BFGS: 33 12:07:10 -48.588963 1.604217 BFGS: 34 12:07:10 -48.635780 1.556412 BFGS: 35 12:07:10 -48.683200 1.461972 BFGS: 36 12:07:10 -48.730433 1.331561 BFGS: 37 12:07:11 -48.776522 1.179554 BFGS: 38 12:07:11 -48.820677 1.017225 BFGS: 39 12:07:11 -48.861769 0.873282 BFGS: 40 12:07:11 -48.900274 0.720069 BFGS: 41 12:07:11 -48.935408 0.580814 BFGS: 42 12:07:11 -48.967180 0.452651 BFGS: 43 12:07:11 -48.995513 0.367335 BFGS: 44 12:07:11 -49.020512 0.304523 BFGS: 45 12:07:11 -49.042253 0.246486 BFGS: 46 12:07:11 -49.060843 0.193074 BFGS: 47 12:07:12 -49.076537 0.207924 BFGS: 48 12:07:12 -49.090153 0.262565 BFGS: 49 12:07:12 -49.101459 0.284940 BFGS: 50 12:07:12 -49.112127 0.395906 BFGS: 51 12:07:12 -49.120283 0.318877 BFGS: 52 12:07:12 -49.129603 0.465489 BFGS: 53 12:07:12 -49.137689 0.432198 BFGS: 54 12:07:12 -49.147130 0.467321 BFGS: 55 12:07:12 -49.157614 0.471194 BFGS: 56 12:07:12 -49.169792 0.484151 BFGS: 57 12:07:12 -49.183644 0.487175 BFGS: 58 12:07:13 -49.199477 0.490882 BFGS: 59 12:07:13 -49.217361 0.488257 BFGS: 60 12:07:13 -49.237592 0.483436 BFGS: 61 12:07:13 -49.260592 0.471879 BFGS: 62 12:07:13 -49.286130 0.455906 BFGS: 63 12:07:13 -49.314909 0.421615 BFGS: 64 12:07:13 -49.347795 0.372914 BFGS: 65 12:07:13 -49.381077 0.303670 BFGS: 66 12:07:13 -49.410938 0.216472 BFGS: 67 12:07:13 -49.427497 0.127742 BFGS: 68 12:07:13 -49.428457 0.047533 BFGS: 69 12:07:13 -49.429435 0.072274 BFGS: 70 12:07:13 -49.429712 0.026314 BFGS: 71 12:07:13 -49.429820 0.028239 BFGS: 72 12:07:13 -49.430251 0.102294 BFGS: 73 12:07:13 -49.431125 0.223101 BFGS: 74 12:07:13 -49.433229 0.433711 BFGS: 75 12:07:14 -49.436456 0.669991 BFGS: 76 12:07:14 -49.441715 0.772750 BFGS: 77 12:07:14 -49.452807 0.630305 BFGS: 78 12:07:14 -49.461747 0.063386 BFGS: 79 12:07:14 -49.464672 0.520067 BFGS: 80 12:07:14 -49.468150 0.389836 BFGS: 81 12:07:14 -49.471708 0.084386 BFGS: 82 12:07:14 -49.471136 0.597439 BFGS: 83 12:07:14 -49.473836 0.044715 BFGS: 84 12:07:14 -49.474623 0.032832 BFGS: 85 12:07:14 -49.475085 0.301133 BFGS: 86 12:07:14 -49.475853 0.030448 BFGS: 87 12:07:14 -49.476317 0.030509 BFGS: 88 12:07:14 -49.476494 0.261437 BFGS: 89 12:07:14 -49.477008 0.015671 BFGS: 90 12:07:14 -49.477213 0.016254 BFGS: 91 12:07:14 -49.477115 0.278882 BFGS: 92 12:07:14 -49.477572 0.019298 BFGS: 93 12:07:14 -49.477735 0.019138 BFGS: 94 12:07:14 -49.477701 0.285864 BFGS: 95 12:07:14 -49.478158 0.019619 BFGS: 96 12:07:14 -49.478411 0.019222 BFGS: 97 12:07:14 -49.478701 0.294588 BFGS: 98 12:07:15 -49.479352 0.019604 BFGS: 99 12:07:15 -49.480083 0.025211 BFGS: 100 12:07:15 -49.481281 0.193949 BFGS: 101 12:07:15 -49.482612 0.338585 BFGS: 102 12:07:15 -49.486177 0.222296 BFGS: 103 12:07:15 -49.489494 0.157132 BFGS: 104 12:07:15 -49.492136 0.242572 BFGS: 105 12:07:15 -49.495691 0.124973 BFGS: 106 12:07:15 -49.498033 0.273779 BFGS: 107 12:07:15 -49.500693 0.309248 BFGS: 108 12:07:15 -49.503478 0.284952 BFGS: 109 12:07:15 -49.506003 0.262966 BFGS: 110 12:07:15 -49.508293 0.235644 BFGS: 111 12:07:15 -49.510282 0.222680 BFGS: 112 12:07:15 -49.512131 0.161421 BFGS: 113 12:07:15 -49.513291 0.276040 BFGS: 114 12:07:15 -49.514727 0.206631 BFGS: 115 12:07:15 -49.515735 0.196246 BFGS: 116 12:07:15 -49.516601 0.122285 BFGS: 117 12:07:15 -49.517070 0.145614 BFGS: 118 12:07:16 -49.517414 0.012464 BFGS: 119 12:07:16 -49.517434 0.087314 BFGS: 120 12:07:16 -49.517472 0.028397 BFGS: 121 12:07:16 -49.517478 0.024272 BFGS: 122 12:07:16 -49.517520 0.013361 BFGS: 123 12:07:16 -49.517571 0.020380 BFGS: 124 12:07:16 -49.517707 0.053407 BFGS: 125 12:07:16 -49.517964 0.088170 BFGS: 126 12:07:16 -49.518367 0.113387 BFGS: 127 12:07:16 -49.518808 0.123706 BFGS: 128 12:07:16 -49.519287 0.127858 BFGS: 129 12:07:16 -49.519793 0.128216 BFGS: 130 12:07:16 -49.520319 0.132996 BFGS: 131 12:07:16 -49.520858 0.138518 BFGS: 132 12:07:16 -49.521406 0.140364 BFGS: 133 12:07:16 -49.521948 0.147037 BFGS: 134 12:07:16 -49.522494 0.140740 BFGS: 135 12:07:17 -49.523022 0.144361 BFGS: 136 12:07:17 -49.523548 0.141153 BFGS: 137 12:07:17 -49.524064 0.138412 BFGS: 138 12:07:17 -49.524571 0.132409 BFGS: 139 12:07:17 -49.525060 0.125790 BFGS: 140 12:07:17 -49.525532 0.115497 BFGS: 141 12:07:17 -49.525976 0.105197 BFGS: 142 12:07:17 -49.526397 0.087395 BFGS: 143 12:07:17 -49.526761 0.085977 BFGS: 144 12:07:17 -49.527096 0.036840 BFGS: 145 12:07:17 -49.527324 0.126176 BFGS: 146 12:07:17 -49.527518 0.080298 BFGS: 147 12:07:17 -49.527818 0.054059 BFGS: 148 12:07:17 -49.528021 0.047743 BFGS: 149 12:07:17 -49.528137 0.060806 BFGS: 150 12:07:18 -49.528235 0.055424 BFGS: 151 12:07:18 -49.528317 0.050437 BFGS: 152 12:07:18 -49.528384 0.025870 BFGS: 153 12:07:18 -49.528409 0.010025 BFGS: 154 12:07:18 -49.528415 0.005777 BFGS: 155 12:07:18 -49.528416 0.008299 BFGS: 156 12:07:18 -49.528416 0.007405 BFGS: 157 12:07:18 -49.528417 0.007420 BFGS: 158 12:07:18 -49.528419 0.011147 BFGS: 159 12:07:18 -49.528424 0.020571 BFGS: 160 12:07:18 -49.528440 0.036964 BFGS: 161 12:07:18 -49.528485 0.065294 BFGS: 162 12:07:19 -49.528613 0.116828 BFGS: 163 12:07:19 -49.528789 0.159623 BFGS: 164 12:07:19 -49.528993 0.194063 BFGS: 165 12:07:19 -49.529208 0.223445 BFGS: 166 12:07:19 -49.529426 0.249534 BFGS: 167 12:07:19 -49.529640 0.271969 BFGS: 168 12:07:19 -49.529851 0.290715 BFGS: 169 12:07:19 -49.530059 0.306019 BFGS: 170 12:07:19 -49.530265 0.318173 BFGS: 171 12:07:19 -49.530470 0.327428 BFGS: 172 12:07:19 -49.530673 0.333990 BFGS: 173 12:07:19 -49.530876 0.338018 BFGS: 174 12:07:20 -49.531078 0.339657 BFGS: 175 12:07:20 -49.531280 0.339000 BFGS: 176 12:07:20 -49.531482 0.336236 BFGS: 177 12:07:20 -49.531685 0.331160 BFGS: 178 12:07:20 -49.531890 0.325184 BFGS: 179 12:07:20 -49.532094 0.312112 BFGS: 180 12:07:20 -49.532300 0.314456 BFGS: 181 12:07:20 -49.532502 0.293855 BFGS: 182 12:07:20 -49.532719 0.278396 BFGS: 183 12:07:20 -49.532958 0.261154 BFGS: 184 12:07:20 -49.533217 0.244625 BFGS: 185 12:07:20 -49.533504 0.228961 BFGS: 186 12:07:20 -49.533823 0.214478 BFGS: 187 12:07:20 -49.534175 0.201717 BFGS: 188 12:07:20 -49.534557 0.191245 BFGS: 189 12:07:21 -49.534956 0.184234 BFGS: 190 12:07:21 -49.535355 0.181684 BFGS: 191 12:07:21 -49.535725 0.183406 BFGS: 192 12:07:21 -49.536060 0.191099 BFGS: 193 12:07:21 -49.536322 0.191841 BFGS: 194 12:07:21 -49.536568 0.230743 BFGS: 195 12:07:21 -49.536747 0.207213 BFGS: 196 12:07:21 -49.537016 0.214274 BFGS: 197 12:07:21 -49.537693 0.228851 BFGS: 198 12:07:21 -49.539155 0.296604 BFGS: 199 12:07:21 -49.541581 0.351180 BFGS: 200 12:07:22 -49.544493 0.477615 BFGS: 201 12:07:22 -49.546226 0.419293 BFGS: 202 12:07:22 -49.548465 0.289168 BFGS: 203 12:07:22 -49.549862 0.246583 BFGS: 204 12:07:22 -49.551033 0.198373 BFGS: 205 12:07:22 -49.551929 0.052564 BFGS: 206 12:07:22 -49.552258 0.315138 BFGS: 207 12:07:22 -49.553091 0.050291 BFGS: 208 12:07:23 -49.553777 0.033378 BFGS: 209 12:07:23 -49.555089 0.067162 BFGS: 210 12:07:23 -49.555955 0.163264 BFGS: 211 12:07:23 -49.556535 0.130094 BFGS: 212 12:07:23 -49.557102 0.111499 BFGS: 213 12:07:23 -49.557560 0.100283 BFGS: 214 12:07:23 -49.558121 0.085890 BFGS: 215 12:07:23 -49.558448 0.152900 BFGS: 216 12:07:23 -49.558879 0.137453 BFGS: 217 12:07:23 -49.559801 0.158167 BFGS: 218 12:07:23 -49.560570 0.083908 BFGS: 219 12:07:23 -49.560706 0.249454 BFGS: 220 12:07:24 -49.561300 0.043112 BFGS: 221 12:07:24 -49.561555 0.028281 BFGS: 222 12:07:24 -49.561693 0.158452 BFGS: 223 12:07:24 -49.562006 0.060622 BFGS: 224 12:07:24 -49.562233 0.053401 BFGS: 225 12:07:24 -49.562642 0.073552 BFGS: 226 12:07:24 -49.562942 0.121324 BFGS: 227 12:07:24 -49.563444 0.083723 BFGS: 228 12:07:24 -49.564075 0.081931 BFGS: 229 12:07:24 -49.564810 0.016206 BFGS: 230 12:07:25 -49.565292 0.093672 BFGS: 231 12:07:25 -49.565536 0.174081 BFGS: 232 12:07:25 -49.566282 0.129858 BFGS: 233 12:07:25 -49.566862 0.126896 BFGS: 234 12:07:25 -49.567691 0.121394 BFGS: 235 12:07:25 -49.568313 0.139732 BFGS: 236 12:07:25 -49.569069 0.132556 BFGS: 237 12:07:26 -49.569938 0.169879 BFGS: 238 12:07:26 -49.570835 0.170696 BFGS: 239 12:07:26 -49.571894 0.191156 BFGS: 240 12:07:26 -49.573027 0.198766 BFGS: 241 12:07:27 -49.574302 0.214950 BFGS: 242 12:07:27 -49.575670 0.225233 BFGS: 243 12:07:27 -49.577189 0.241571 BFGS: 244 12:07:27 -49.578817 0.252988 BFGS: 245 12:07:27 -49.580634 0.271135 BFGS: 246 12:07:27 -49.582567 0.281829 BFGS: 247 12:07:27 -49.584778 0.304380 BFGS: 248 12:07:27 -49.587065 0.310409 BFGS: 249 12:07:27 -49.589863 0.345242 BFGS: 250 12:07:27 -49.592565 0.344668 BFGS: 251 12:07:28 -49.596180 0.386899 BFGS: 252 12:07:28 -49.599858 0.405020 BFGS: 253 12:07:28 -49.604333 0.420834 BFGS: 254 12:07:28 -49.609628 0.430827 BFGS: 255 12:07:28 -49.615809 0.430677 BFGS: 256 12:07:28 -49.623409 0.431849 BFGS: 257 12:07:28 -49.631765 0.405050 BFGS: 258 12:07:28 -49.643271 0.441283 BFGS: 259 12:07:28 -49.652359 0.332942 BFGS: 260 12:07:28 -49.664279 0.570896 BFGS: 261 12:07:28 -49.679411 0.484040 BFGS: 262 12:07:28 -49.686062 0.467287 BFGS: 263 12:07:28 -49.695931 0.278188 BFGS: 264 12:07:28 -49.703072 0.481611 BFGS: 265 12:07:28 -49.711251 0.376781 BFGS: 266 12:07:28 -49.715905 0.307194 BFGS: 267 12:07:28 -49.721457 0.182042 BFGS: 268 12:07:28 -49.724317 0.263587 BFGS: 269 12:07:28 -49.728040 0.088675 BFGS: 270 12:07:28 -49.730368 0.231497 BFGS: 271 12:07:28 -49.732456 0.247090 BFGS: 272 12:07:28 -49.734729 0.163761 BFGS: 273 12:07:29 -49.736348 0.174569 BFGS: 274 12:07:29 -49.738248 0.144226 BFGS: 275 12:07:29 -49.739599 0.053686 BFGS: 276 12:07:29 -49.740357 0.191382 BFGS: 277 12:07:29 -49.741242 0.229824 BFGS: 278 12:07:29 -49.742430 0.148233 BFGS: 279 12:07:29 -49.743259 0.138323 BFGS: 280 12:07:30 -49.744197 0.054901 BFGS: 281 12:07:30 -49.744660 0.177717 BFGS: 282 12:07:30 -49.745282 0.188457 BFGS: 283 12:07:30 -49.746111 0.127232 BFGS: 284 12:07:30 -49.746718 0.137667 BFGS: 285 12:07:31 -49.747466 0.045406 BFGS: 286 12:07:31 -49.747818 0.129393 BFGS: 287 12:07:31 -49.748249 0.160077 BFGS: 288 12:07:31 -49.748850 0.024859 BFGS: 289 12:07:31 -49.748962 0.130042 BFGS: 290 12:07:31 -49.749252 0.040055 BFGS: 291 12:07:31 -49.749412 0.032634 BFGS: 292 12:07:32 -49.749482 0.050115 BFGS: 293 12:07:32 -49.749501 0.045431 BFGS: 294 12:07:32 -49.749513 0.083066 BFGS: 295 12:07:32 -49.749521 0.076435 BFGS: 296 12:07:32 -49.749543 0.066570 BFGS: 297 12:07:32 -49.749651 0.048299 BFGS: 298 12:07:33 -49.749755 0.047314 BFGS: 299 12:07:33 -49.749840 0.053960 BFGS: 300 12:07:33 -49.750041 0.060125 BFGS: 301 12:07:33 -49.750397 0.059334 BFGS: 302 12:07:33 -49.750883 0.051441 BFGS: 303 12:07:33 -49.751404 0.050374 BFGS: 304 12:07:34 -49.751884 0.075294 BFGS: 305 12:07:34 -49.752318 0.089501 BFGS: 306 12:07:34 -49.752787 0.159081 BFGS: 307 12:07:34 -49.753267 0.174210 BFGS: 308 12:07:35 -49.753860 0.217218 BFGS: 309 12:07:35 -49.754458 0.247015 BFGS: 310 12:07:35 -49.755042 0.259563 BFGS: 311 12:07:35 -49.755549 0.250900 BFGS: 312 12:07:35 -49.755949 0.230284 BFGS: 313 12:07:35 -49.756306 0.212984 BFGS: 314 12:07:36 -49.756644 0.207844 BFGS: 315 12:07:36 -49.756955 0.213666 BFGS: 316 12:07:36 -49.757238 0.226669 BFGS: 317 12:07:36 -49.757496 0.244733 BFGS: 318 12:07:37 -49.757730 0.266424 BFGS: 319 12:07:37 -49.757945 0.290466 BFGS: 320 12:07:37 -49.758142 0.315436 BFGS: 321 12:07:37 -49.758326 0.339766 BFGS: 322 12:07:37 -49.758506 0.361771 BFGS: 323 12:07:37 -49.758690 0.379706 BFGS: 324 12:07:37 -49.758890 0.392235 BFGS: 325 12:07:38 -49.759118 0.398338 BFGS: 326 12:07:38 -49.759384 0.398938 BFGS: 327 12:07:38 -49.759682 0.392568 BFGS: 328 12:07:38 -49.760020 0.388155 BFGS: 329 12:07:38 -49.760356 0.375313 BFGS: 330 12:07:38 -49.760719 0.367077 BFGS: 331 12:07:38 -49.761099 0.354933 BFGS: 332 12:07:39 -49.761489 0.344428 BFGS: 333 12:07:39 -49.761887 0.334231 BFGS: 334 12:07:39 -49.762290 0.325673 BFGS: 335 12:07:39 -49.762698 0.318472 BFGS: 336 12:07:39 -49.763113 0.312766 BFGS: 337 12:07:39 -49.763535 0.308607 BFGS: 338 12:07:40 -49.763968 0.305443 BFGS: 339 12:07:40 -49.764412 0.303894 BFGS: 340 12:07:40 -49.764873 0.302511 BFGS: 341 12:07:40 -49.765344 0.303284 BFGS: 342 12:07:40 -49.765840 0.302988 BFGS: 343 12:07:40 -49.766345 0.305555 BFGS: 344 12:07:41 -49.766878 0.306989 BFGS: 345 12:07:41 -49.767428 0.308511 BFGS: 346 12:07:41 -49.767997 0.312044 BFGS: 347 12:07:41 -49.768596 0.311601 BFGS: 348 12:07:41 -49.769204 0.316617 BFGS: 349 12:07:41 -49.769849 0.314007 BFGS: 350 12:07:41 -49.770498 0.318794 BFGS: 351 12:07:41 -49.771183 0.314556 BFGS: 352 12:07:42 -49.771872 0.316972 BFGS: 353 12:07:42 -49.772591 0.311198 BFGS: 354 12:07:42 -49.773312 0.310597 BFGS: 355 12:07:42 -49.774054 0.302716 BFGS: 356 12:07:42 -49.774793 0.299375 BFGS: 357 12:07:43 -49.775547 0.288569 BFGS: 358 12:07:43 -49.776285 0.283156 BFGS: 359 12:07:43 -49.777038 0.268294 BFGS: 360 12:07:43 -49.777753 0.262198 BFGS: 361 12:07:43 -49.778490 0.241732 BFGS: 362 12:07:43 -49.779160 0.235627 BFGS: 363 12:07:44 -49.779846 0.214056 BFGS: 364 12:07:44 -49.780487 0.194261 BFGS: 365 12:07:44 -49.781032 0.196540 BFGS: 366 12:07:44 -49.781689 0.132919 BFGS: 367 12:07:45 -49.782117 0.144349 BFGS: 368 12:07:45 -49.782585 0.112821 BFGS: 369 12:07:45 -49.782947 0.097685 BFGS: 370 12:07:45 -49.783265 0.075649 BFGS: 371 12:07:46 -49.783501 0.068220 BFGS: 372 12:07:46 -49.783660 0.055063 BFGS: 373 12:07:46 -49.783743 0.063064 BFGS: 374 12:07:46 -49.783785 0.040117 BFGS: 375 12:07:46 -49.783817 0.041377 BFGS: 376 12:07:47 -49.783929 0.044675 BFGS: 377 12:07:47 -49.784064 0.054767 BFGS: 378 12:07:47 -49.784129 0.056554 BFGS: 379 12:07:47 -49.784228 0.061597 BFGS: 380 12:07:48 -49.784415 0.063745 BFGS: 381 12:07:48 -49.784882 0.074116 BFGS: 382 12:07:48 -49.785606 0.079032 BFGS: 383 12:07:48 -49.786663 0.085665 BFGS: 384 12:07:49 -49.788014 0.088624 BFGS: 385 12:07:49 -49.789582 0.088070 BFGS: 386 12:07:49 -49.790983 0.083103 BFGS: 387 12:07:50 -49.792303 0.076562 BFGS: 388 12:07:50 -49.793543 0.081428 BFGS: 389 12:07:50 -49.794911 0.113230 BFGS: 390 12:07:50 -49.795389 0.036923 BFGS: 391 12:07:51 -49.795827 0.056849 BFGS: 392 12:07:51 -49.796102 0.056628 BFGS: 393 12:07:51 -49.796329 0.044582 BFGS: 394 12:07:51 -49.796474 0.031234 BFGS: 395 12:07:51 -49.796535 0.022888 BFGS: 396 12:07:51 -49.796552 0.015655 BFGS: 397 12:07:51 -49.796564 0.005205 BFGS: 398 12:07:52 -49.796564 0.000818 BFGS: 399 12:07:52 -49.796563 0.001305 BFGS: 400 12:07:52 -49.796563 0.000668 BFGS: 401 12:07:52 -49.796563 0.000061 BFGS: 402 12:07:52 -49.796563 0.000017 BFGS: 403 12:07:52 -49.796563 0.000004 BFGS: 404 12:07:52 -49.796563 0.000000 BFGS: 405 12:07:52 -49.796563 0.000000 BFGS: 406 12:07:52 -49.796563 0.000000 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 12:07:57 -39.811356 12.257453 BFGS: 1 12:07:57 -45.205409 4.461297 BFGS: 2 12:07:57 -47.406775 2.478804 BFGS: 3 12:07:58 -47.805446 1.972106 BFGS: 4 12:07:58 -47.903076 1.264220 BFGS: 5 12:07:58 -47.958446 0.659842 BFGS: 6 12:07:58 -48.001686 0.263066 BFGS: 7 12:07:59 -48.014364 0.141992 BFGS: 8 12:07:59 -48.015903 0.150529 BFGS: 9 12:07:59 -48.023354 0.196866 BFGS: 10 12:08:00 -48.031740 0.235556 BFGS: 11 12:08:00 -48.041479 0.248505 BFGS: 12 12:08:00 -48.050683 0.278735 BFGS: 13 12:08:00 -48.062834 0.226871 BFGS: 14 12:08:01 -48.075118 0.265500 BFGS: 15 12:08:01 -48.086377 0.291550 BFGS: 16 12:08:01 -48.097113 0.291309 BFGS: 17 12:08:01 -48.107417 0.300818 BFGS: 18 12:08:02 -48.117195 0.291531 BFGS: 19 12:08:02 -48.126271 0.265236 BFGS: 20 12:08:02 -48.134393 0.225102 BFGS: 21 12:08:02 -48.141288 0.177686 BFGS: 22 12:08:03 -48.146853 0.132600 BFGS: 23 12:08:03 -48.151363 0.097763 BFGS: 24 12:08:03 -48.155315 0.075820 BFGS: 25 12:08:03 -48.159230 0.073956 BFGS: 26 12:08:03 -48.163881 0.069812 BFGS: 27 12:08:03 -48.169531 0.060983 BFGS: 28 12:08:03 -48.176833 0.091923 BFGS: 29 12:08:04 -48.185883 0.127123 BFGS: 30 12:08:04 -48.196960 0.157931 BFGS: 31 12:08:04 -48.210249 0.183061 BFGS: 32 12:08:04 -48.225815 0.204563 BFGS: 33 12:08:04 -48.243615 0.221406 BFGS: 34 12:08:04 -48.263564 0.236006 BFGS: 35 12:08:05 -48.285548 0.246144 BFGS: 36 12:08:05 -48.309741 0.255937 BFGS: 37 12:08:05 -48.335405 0.260006 BFGS: 38 12:08:05 -48.362896 0.269460 BFGS: 39 12:08:05 -48.392118 0.262654 BFGS: 40 12:08:05 -48.423051 0.296647 BFGS: 41 12:08:05 -48.453017 0.532653 BFGS: 42 12:08:05 -48.489174 0.401239 BFGS: 43 12:08:06 -48.523339 0.628167 BFGS: 44 12:08:06 -48.557966 0.829631 BFGS: 45 12:08:06 -48.592761 1.020879 BFGS: 46 12:08:06 -48.609226 1.228494 BFGS: 47 12:08:06 -48.647583 1.426061 BFGS: 48 12:08:06 -48.685254 1.580424 BFGS: 49 12:08:07 -48.722358 1.738501 BFGS: 50 12:08:07 -48.758734 1.879611 BFGS: 51 12:08:07 -48.794284 2.014384 BFGS: 52 12:08:07 -48.828915 2.134508 BFGS: 53 12:08:07 -48.862584 2.243508 BFGS: 54 12:08:08 -48.895269 2.337147 BFGS: 55 12:08:08 -48.926985 2.416636 BFGS: 56 12:08:08 -48.957761 2.479195 BFGS: 57 12:08:08 -48.987632 2.524786 BFGS: 58 12:08:08 -49.016141 2.546738 BFGS: 59 12:08:08 -49.044140 2.543754 BFGS: 60 12:08:08 -49.071460 2.535165 BFGS: 61 12:08:09 -49.098029 2.491593 BFGS: 62 12:08:09 -49.123783 2.436883 BFGS: 63 12:08:09 -49.148588 2.342994 BFGS: 64 12:08:09 -49.172281 2.235688 BFGS: 65 12:08:09 -49.194623 2.085585 BFGS: 66 12:08:09 -49.215363 1.927850 BFGS: 67 12:08:09 -49.234588 1.728383 BFGS: 68 12:08:09 -49.251408 1.546317 BFGS: 69 12:08:09 -49.266053 1.324802 BFGS: 70 12:08:09 -49.278447 1.143330 BFGS: 71 12:08:10 -49.288711 0.927806 BFGS: 72 12:08:10 -49.296933 0.766915 BFGS: 73 12:08:10 -49.303382 0.596076 BFGS: 74 12:08:10 -49.308191 0.466132 BFGS: 75 12:08:10 -49.311621 0.349600 BFGS: 76 12:08:10 -49.313801 0.259245 BFGS: 77 12:08:10 -49.314945 0.187168 BFGS: 78 12:08:11 -49.315361 0.160478 BFGS: 79 12:08:11 -49.316485 0.114883 BFGS: 80 12:08:11 -49.318865 0.050716 BFGS: 81 12:08:11 -49.323525 0.042329 BFGS: 82 12:08:11 -49.326413 0.072129 BFGS: 83 12:08:11 -49.328335 0.095617 BFGS: 84 12:08:11 -49.329458 0.084426 BFGS: 85 12:08:11 -49.329738 0.032682 BFGS: 86 12:08:12 -49.329827 0.033095 BFGS: 87 12:08:12 -49.330079 0.091253 BFGS: 88 12:08:12 -49.330489 0.196197 BFGS: 89 12:08:12 -49.331483 0.370004 BFGS: 90 12:08:12 -49.333361 0.566893 BFGS: 91 12:08:12 -49.335274 0.674645 BFGS: 92 12:08:12 -49.337282 0.742335 BFGS: 93 12:08:13 -49.339342 0.790057 BFGS: 94 12:08:13 -49.341518 0.831662 BFGS: 95 12:08:13 -49.343840 0.849950 BFGS: 96 12:08:13 -49.346529 0.842032 BFGS: 97 12:08:13 -49.349471 0.806646 BFGS: 98 12:08:13 -49.352543 0.760425 BFGS: 99 12:08:13 -49.355603 0.708727 BFGS: 100 12:08:13 -49.358572 0.668753 BFGS: 101 12:08:13 -49.361425 0.628943 BFGS: 102 12:08:13 -49.364151 0.622266 BFGS: 103 12:08:13 -49.367354 0.683557 BFGS: 104 12:08:13 -49.370324 0.644409 BFGS: 105 12:08:13 -49.373070 0.613733 BFGS: 106 12:08:13 -49.375768 0.582821 BFGS: 107 12:08:13 -49.378398 0.560348 BFGS: 108 12:08:13 -49.381009 0.537610 BFGS: 109 12:08:13 -49.383563 0.522219 BFGS: 110 12:08:13 -49.386140 0.500520 BFGS: 111 12:08:13 -49.388623 0.498261 BFGS: 112 12:08:14 -49.391399 0.434783 BFGS: 113 12:08:14 -49.394008 0.393575 BFGS: 114 12:08:14 -49.396598 0.354675 BFGS: 115 12:08:14 -49.399220 0.317640 BFGS: 116 12:08:14 -49.401897 0.284048 BFGS: 117 12:08:14 -49.404639 0.256330 BFGS: 118 12:08:14 -49.407448 0.236831 BFGS: 119 12:08:14 -49.410316 0.226781 BFGS: 120 12:08:14 -49.413225 0.225560 BFGS: 121 12:08:14 -49.416151 0.230976 BFGS: 122 12:08:14 -49.419066 0.240320 BFGS: 123 12:08:14 -49.421941 0.251260 BFGS: 124 12:08:14 -49.424752 0.262153 BFGS: 125 12:08:14 -49.427474 0.271959 BFGS: 126 12:08:14 -49.430089 0.280060 BFGS: 127 12:08:14 -49.432577 0.286103 BFGS: 128 12:08:14 -49.434925 0.289889 BFGS: 129 12:08:14 -49.437119 0.291314 BFGS: 130 12:08:14 -49.439147 0.290336 BFGS: 131 12:08:14 -49.441001 0.286947 BFGS: 132 12:08:15 -49.442672 0.281167 BFGS: 133 12:08:15 -49.444157 0.273039 BFGS: 134 12:08:15 -49.445457 0.262615 BFGS: 135 12:08:15 -49.446576 0.249968 BFGS: 136 12:08:15 -49.447530 0.235163 BFGS: 137 12:08:15 -49.448342 0.218317 BFGS: 138 12:08:15 -49.449048 0.199467 BFGS: 139 12:08:15 -49.449700 0.178989 BFGS: 140 12:08:15 -49.450357 0.156733 BFGS: 141 12:08:15 -49.451072 0.134821 BFGS: 142 12:08:15 -49.451892 0.110412 BFGS: 143 12:08:15 -49.452807 0.095568 BFGS: 144 12:08:15 -49.453919 0.067418 BFGS: 145 12:08:15 -49.454909 0.078994 BFGS: 146 12:08:15 -49.456254 0.074070 BFGS: 147 12:08:15 -49.457431 0.074136 BFGS: 148 12:08:15 -49.458734 0.089145 BFGS: 149 12:08:15 -49.460019 0.097557 BFGS: 150 12:08:15 -49.461299 0.110630 BFGS: 151 12:08:15 -49.462514 0.119459 BFGS: 152 12:08:15 -49.463662 0.130850 BFGS: 153 12:08:15 -49.464714 0.137767 BFGS: 154 12:08:15 -49.465682 0.147660 BFGS: 155 12:08:15 -49.466554 0.151842 BFGS: 156 12:08:15 -49.467353 0.160922 BFGS: 157 12:08:15 -49.468070 0.161572 BFGS: 158 12:08:15 -49.468738 0.171424 BFGS: 159 12:08:15 -49.469336 0.166757 BFGS: 160 12:08:15 -49.469913 0.180501 BFGS: 161 12:08:15 -49.470424 0.167695 BFGS: 162 12:08:15 -49.470940 0.186058 BFGS: 163 12:08:15 -49.471393 0.170137 BFGS: 164 12:08:15 -49.471858 0.181876 BFGS: 165 12:08:15 -49.472281 0.172512 BFGS: 166 12:08:15 -49.472708 0.176637 BFGS: 167 12:08:15 -49.473113 0.171384 BFGS: 168 12:08:15 -49.473517 0.172040 BFGS: 169 12:08:15 -49.473908 0.168370 BFGS: 170 12:08:15 -49.474299 0.167475 BFGS: 171 12:08:15 -49.474682 0.164317 BFGS: 172 12:08:15 -49.475063 0.162706 BFGS: 173 12:08:16 -49.475440 0.159558 BFGS: 174 12:08:16 -49.475817 0.157659 BFGS: 175 12:08:16 -49.476189 0.154240 BFGS: 176 12:08:16 -49.476563 0.152357 BFGS: 177 12:08:16 -49.476932 0.148389 BFGS: 178 12:08:16 -49.477304 0.146930 BFGS: 179 12:08:16 -49.477670 0.141882 BFGS: 180 12:08:16 -49.478041 0.141655 BFGS: 181 12:08:16 -49.478404 0.134396 BFGS: 182 12:08:16 -49.478775 0.136552 BFGS: 183 12:08:16 -49.479133 0.126439 BFGS: 184 12:08:16 -49.479503 0.129035 BFGS: 185 12:08:16 -49.479860 0.120065 BFGS: 186 12:08:16 -49.480225 0.119665 BFGS: 187 12:08:16 -49.480584 0.113352 BFGS: 188 12:08:16 -49.480945 0.111046 BFGS: 189 12:08:16 -49.481303 0.106041 BFGS: 190 12:08:16 -49.481663 0.103008 BFGS: 191 12:08:16 -49.482020 0.098596 BFGS: 192 12:08:16 -49.482377 0.095338 BFGS: 193 12:08:16 -49.482733 0.091255 BFGS: 194 12:08:16 -49.483089 0.087993 BFGS: 195 12:08:16 -49.483444 0.084141 BFGS: 196 12:08:16 -49.483798 0.080988 BFGS: 197 12:08:16 -49.484151 0.077313 BFGS: 198 12:08:16 -49.484504 0.074353 BFGS: 199 12:08:16 -49.484856 0.070805 BFGS: 200 12:08:16 -49.485207 0.068144 BFGS: 201 12:08:16 -49.485557 0.064645 BFGS: 202 12:08:16 -49.485907 0.062457 BFGS: 203 12:08:16 -49.486254 0.058819 BFGS: 204 12:08:16 -49.486602 0.057430 BFGS: 205 12:08:17 -49.486946 0.053257 BFGS: 206 12:08:17 -49.487293 0.053138 BFGS: 207 12:08:17 -49.487633 0.048096 BFGS: 208 12:08:17 -49.487978 0.049044 BFGS: 209 12:08:17 -49.488314 0.044044 BFGS: 210 12:08:17 -49.488655 0.044801 BFGS: 211 12:08:17 -49.488987 0.040957 BFGS: 212 12:08:17 -49.489324 0.041230 BFGS: 213 12:08:17 -49.489651 0.040259 BFGS: 214 12:08:17 -49.489982 0.039490 BFGS: 215 12:08:17 -49.490303 0.039586 BFGS: 216 12:08:17 -49.490629 0.038259 BFGS: 217 12:08:17 -49.490942 0.038879 BFGS: 218 12:08:17 -49.491259 0.037222 BFGS: 219 12:08:17 -49.491564 0.037935 BFGS: 220 12:08:17 -49.491871 0.036439 BFGS: 221 12:08:17 -49.492167 0.036836 BFGS: 222 12:08:17 -49.492463 0.035655 BFGS: 223 12:08:17 -49.492749 0.035698 BFGS: 224 12:08:17 -49.493032 0.034740 BFGS: 225 12:08:17 -49.493305 0.034497 BFGS: 226 12:08:17 -49.493574 0.033675 BFGS: 227 12:08:17 -49.493834 0.033171 BFGS: 228 12:08:17 -49.494088 0.032565 BFGS: 229 12:08:17 -49.494331 0.031646 BFGS: 230 12:08:17 -49.494571 0.035922 BFGS: 231 12:08:17 -49.494796 0.033476 BFGS: 232 12:08:17 -49.495021 0.042298 BFGS: 233 12:08:17 -49.495227 0.035686 BFGS: 234 12:08:17 -49.495437 0.051255 BFGS: 235 12:08:17 -49.495625 0.041804 BFGS: 236 12:08:17 -49.495819 0.057607 BFGS: 237 12:08:17 -49.495999 0.052910 BFGS: 238 12:08:18 -49.496184 0.065032 BFGS: 239 12:08:18 -49.496366 0.065315 BFGS: 240 12:08:18 -49.496561 0.076374 BFGS: 241 12:08:18 -49.496770 0.079868 BFGS: 242 12:08:18 -49.497018 0.092544 BFGS: 243 12:08:18 -49.497313 0.098450 BFGS: 244 12:08:18 -49.497719 0.116966 BFGS: 245 12:08:18 -49.498247 0.124859 BFGS: 246 12:08:18 -49.498905 0.150879 BFGS: 247 12:08:18 -49.499660 0.157346 BFGS: 248 12:08:18 -49.500664 0.182165 BFGS: 249 12:08:18 -49.501838 0.193004 BFGS: 250 12:08:18 -49.503103 0.205959 BFGS: 251 12:08:18 -49.504296 0.203631 BFGS: 252 12:08:18 -49.505219 0.202230 BFGS: 253 12:08:18 -49.506008 0.202941 BFGS: 254 12:08:18 -49.506740 0.202708 BFGS: 255 12:08:18 -49.507432 0.202334 BFGS: 256 12:08:18 -49.508098 0.201763 BFGS: 257 12:08:18 -49.508744 0.201087 BFGS: 258 12:08:18 -49.509376 0.200397 BFGS: 259 12:08:18 -49.509996 0.199704 BFGS: 260 12:08:18 -49.510605 0.199054 BFGS: 261 12:08:18 -49.511207 0.198448 BFGS: 262 12:08:18 -49.511806 0.197894 BFGS: 263 12:08:18 -49.512503 0.175673 BFGS: 264 12:08:18 -49.513158 0.160038 BFGS: 265 12:08:18 -49.513805 0.146599 BFGS: 266 12:08:18 -49.514412 0.137734 BFGS: 267 12:08:18 -49.514985 0.131607 BFGS: 268 12:08:18 -49.515527 0.126841 BFGS: 269 12:08:18 -49.516042 0.123107 BFGS: 270 12:08:19 -49.516533 0.119973 BFGS: 271 12:08:19 -49.517002 0.117302 BFGS: 272 12:08:19 -49.517451 0.114961 BFGS: 273 12:08:19 -49.517883 0.112875 BFGS: 274 12:08:19 -49.518299 0.110962 BFGS: 275 12:08:19 -49.518701 0.109134 BFGS: 276 12:08:19 -49.519091 0.107281 BFGS: 277 12:08:19 -49.519474 0.105270 BFGS: 278 12:08:19 -49.519851 0.102911 BFGS: 279 12:08:19 -49.520226 0.099922 BFGS: 280 12:08:19 -49.520604 0.096107 BFGS: 281 12:08:19 -49.520985 0.091531 BFGS: 282 12:08:19 -49.521371 0.086491 BFGS: 283 12:08:19 -49.521762 0.081112 BFGS: 284 12:08:19 -49.522155 0.075658 BFGS: 285 12:08:19 -49.522552 0.069994 BFGS: 286 12:08:19 -49.522952 0.063984 BFGS: 287 12:08:19 -49.523357 0.056963 BFGS: 288 12:08:19 -49.523777 0.048371 BFGS: 289 12:08:19 -49.524236 0.056994 BFGS: 290 12:08:19 -49.524769 0.073653 BFGS: 291 12:08:19 -49.525256 0.078946 BFGS: 292 12:08:19 -49.525708 0.085147 BFGS: 293 12:08:19 -49.526143 0.100075 BFGS: 294 12:08:19 -49.526568 0.117741 BFGS: 295 12:08:19 -49.526990 0.135440 BFGS: 296 12:08:19 -49.527409 0.153549 BFGS: 297 12:08:19 -49.527829 0.172303 BFGS: 298 12:08:20 -49.528250 0.191861 BFGS: 299 12:08:20 -49.528673 0.212335 BFGS: 300 12:08:20 -49.529101 0.233804 BFGS: 301 12:08:20 -49.529533 0.256322 BFGS: 302 12:08:20 -49.529971 0.279923 BFGS: 303 12:08:20 -49.530417 0.304624 BFGS: 304 12:08:20 -49.530874 0.330420 BFGS: 305 12:08:20 -49.531343 0.357277 BFGS: 306 12:08:20 -49.531827 0.385134 BFGS: 307 12:08:20 -49.532330 0.413891 BFGS: 308 12:08:20 -49.532856 0.443403 BFGS: 309 12:08:20 -49.533408 0.473473 BFGS: 310 12:08:20 -49.533993 0.503839 BFGS: 311 12:08:20 -49.534616 0.534160 BFGS: 312 12:08:20 -49.535282 0.564010 BFGS: 313 12:08:20 -49.535999 0.592859 BFGS: 314 12:08:20 -49.536772 0.620069 BFGS: 315 12:08:20 -49.537607 0.644882 BFGS: 316 12:08:20 -49.538509 0.666427 BFGS: 317 12:08:20 -49.539480 0.683728 BFGS: 318 12:08:20 -49.540521 0.695737 BFGS: 319 12:08:20 -49.541627 0.701382 BFGS: 320 12:08:20 -49.542790 0.699646 BFGS: 321 12:08:21 -49.543995 0.689666 BFGS: 322 12:08:21 -49.545222 0.670833 BFGS: 323 12:08:21 -49.546448 0.642886 BFGS: 324 12:08:21 -49.547645 0.605957 BFGS: 325 12:08:21 -49.548786 0.560549 BFGS: 326 12:08:21 -49.549847 0.507450 BFGS: 327 12:08:21 -49.550805 0.447601 BFGS: 328 12:08:21 -49.551647 0.381953 BFGS: 329 12:08:21 -49.552360 0.311344 BFGS: 330 12:08:21 -49.552941 0.236375 BFGS: 331 12:08:21 -49.553386 0.157319 BFGS: 332 12:08:21 -49.553697 0.074629 BFGS: 333 12:08:21 -49.553881 0.036019 BFGS: 334 12:08:22 -49.553945 0.068566 BFGS: 335 12:08:22 -49.554035 0.110033 BFGS: 336 12:08:22 -49.554088 0.122718 BFGS: 337 12:08:22 -49.554133 0.120102 BFGS: 338 12:08:22 -49.554194 0.114468 BFGS: 339 12:08:22 -49.554333 0.114929 BFGS: 340 12:08:22 -49.554662 0.147769 BFGS: 341 12:08:22 -49.555467 0.238276 BFGS: 342 12:08:23 -49.556962 0.369189 BFGS: 343 12:08:23 -49.558899 0.493622 BFGS: 344 12:08:23 -49.561046 0.594958 BFGS: 345 12:08:23 -49.563313 0.667829 BFGS: 346 12:08:23 -49.565125 0.703947 BFGS: 347 12:08:23 -49.566766 0.723376 BFGS: 348 12:08:23 -49.568347 0.733598 BFGS: 349 12:08:23 -49.569873 0.736796 BFGS: 350 12:08:23 -49.571372 0.735031 BFGS: 351 12:08:23 -49.572830 0.728441 BFGS: 352 12:08:23 -49.574277 0.718725 BFGS: 353 12:08:23 -49.575664 0.703985 BFGS: 354 12:08:23 -49.577103 0.689475 BFGS: 355 12:08:23 -49.578337 0.663615 BFGS: 356 12:08:23 -49.579909 0.653606 BFGS: 357 12:08:23 -49.581049 0.619918 BFGS: 358 12:08:23 -49.582348 0.594565 BFGS: 359 12:08:23 -49.583522 0.559217 BFGS: 360 12:08:23 -49.584734 0.523279 BFGS: 361 12:08:23 -49.585888 0.480393 BFGS: 362 12:08:23 -49.587064 0.434583 BFGS: 363 12:08:24 -49.588193 0.380238 BFGS: 364 12:08:24 -49.589381 0.323107 BFGS: 365 12:08:24 -49.590503 0.248288 BFGS: 366 12:08:24 -49.591921 0.230774 BFGS: 367 12:08:24 -49.592591 0.097864 BFGS: 368 12:08:24 -49.593358 0.202430 BFGS: 369 12:08:24 -49.593874 0.212514 BFGS: 370 12:08:24 -49.594366 0.207200 BFGS: 371 12:08:24 -49.594838 0.197850 BFGS: 372 12:08:24 -49.595298 0.185990 BFGS: 373 12:08:25 -49.595750 0.171007 BFGS: 374 12:08:25 -49.596205 0.152670 BFGS: 375 12:08:25 -49.596673 0.130058 BFGS: 376 12:08:25 -49.597180 0.102486 BFGS: 377 12:08:25 -49.597755 0.076517 BFGS: 378 12:08:25 -49.598100 0.032340 BFGS: 379 12:08:25 -49.598375 0.032153 BFGS: 380 12:08:26 -49.598477 0.020620 BFGS: 381 12:08:26 -49.598485 0.028797 BFGS: 382 12:08:26 -49.598506 0.010607 BFGS: 383 12:08:26 -49.598512 0.006442 BFGS: 384 12:08:26 -49.598521 0.003472 BFGS: 385 12:08:26 -49.598522 0.002295 BFGS: 386 12:08:27 -49.598521 0.002014 BFGS: 387 12:08:27 -49.598521 0.000564 BFGS: 388 12:08:27 -49.598521 0.000222 BFGS: 389 12:08:27 -49.598521 0.000048 BFGS: 390 12:08:27 -49.598521 0.000018 BFGS: 391 12:08:27 -49.598521 0.000011 BFGS: 392 12:08:27 -49.598521 0.000006 BFGS: 393 12:08:27 -49.598521 0.000001 BFGS: 394 12:08:27 -49.598521 0.000000 BFGS: 395 12:08:27 -49.598521 0.000000 BFGS: 396 12:08:27 -49.598521 0.000000 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 12:08:29 -36.157949 9.675248 BFGS: 1 12:08:29 -41.581859 4.472732 BFGS: 2 12:08:29 -43.414451 3.710830 BFGS: 3 12:08:29 -44.009356 3.296044 BFGS: 4 12:08:29 -44.529869 2.970775 BFGS: 5 12:08:29 -45.005513 2.277105 BFGS: 6 12:08:29 -45.399491 2.149868 BFGS: 7 12:08:29 -45.796667 1.894182 BFGS: 8 12:08:30 -46.164197 1.716263 BFGS: 9 12:08:30 -46.517773 1.524701 BFGS: 10 12:08:30 -46.833535 1.298985 BFGS: 11 12:08:30 -47.120024 1.091005 BFGS: 12 12:08:30 -47.368549 0.903700 BFGS: 13 12:08:30 -47.589678 0.753264 BFGS: 14 12:08:30 -47.776288 0.657884 BFGS: 15 12:08:30 -47.932703 0.594508 BFGS: 16 12:08:30 -48.063727 0.554740 BFGS: 17 12:08:30 -48.155747 0.506883 BFGS: 18 12:08:30 -48.238463 0.309284 BFGS: 19 12:08:30 -48.317518 0.437686 BFGS: 20 12:08:30 -48.396170 0.618978 BFGS: 21 12:08:30 -48.473498 0.822500 BFGS: 22 12:08:30 -48.547997 1.031349 BFGS: 23 12:08:30 -48.619801 1.204063 BFGS: 24 12:08:30 -48.689287 1.314387 BFGS: 25 12:08:30 -48.756894 1.336706 BFGS: 26 12:08:30 -48.822608 1.253995 BFGS: 27 12:08:30 -48.885315 1.069261 BFGS: 28 12:08:31 -48.942540 0.816185 BFGS: 29 12:08:31 -48.991416 0.551092 BFGS: 30 12:08:31 -49.030440 0.385394 BFGS: 31 12:08:31 -49.058855 0.301296 BFGS: 32 12:08:31 -49.078525 0.269048 BFGS: 33 12:08:31 -49.088913 0.168296 BFGS: 34 12:08:31 -49.094244 0.551638 BFGS: 35 12:08:31 -49.103018 0.229058 BFGS: 36 12:08:31 -49.121644 0.513912 BFGS: 37 12:08:31 -49.147538 0.866885 BFGS: 38 12:08:32 -49.177756 1.095950 BFGS: 39 12:08:32 -49.208771 1.211092 BFGS: 40 12:08:32 -49.238488 1.242947 BFGS: 41 12:08:32 -49.266009 1.210792 BFGS: 42 12:08:32 -49.290948 1.132390 BFGS: 43 12:08:32 -49.313061 1.021300 BFGS: 44 12:08:32 -49.332190 0.888195 BFGS: 45 12:08:32 -49.348263 0.741610 BFGS: 46 12:08:32 -49.361294 0.588489 BFGS: 47 12:08:33 -49.371375 0.434604 BFGS: 48 12:08:33 -49.378667 0.284984 BFGS: 49 12:08:33 -49.383388 0.144580 BFGS: 50 12:08:33 -49.385811 0.033091 BFGS: 51 12:08:33 -49.386359 0.047913 BFGS: 52 12:08:33 -49.386437 0.041882 BFGS: 53 12:08:34 -49.386807 0.024981 BFGS: 54 12:08:34 -49.387273 0.099391 BFGS: 55 12:08:34 -49.388374 0.249253 BFGS: 56 12:08:34 -49.390147 0.400454 BFGS: 57 12:08:34 -49.392416 0.508153 BFGS: 58 12:08:34 -49.395081 0.576736 BFGS: 59 12:08:35 -49.398013 0.613210 BFGS: 60 12:08:35 -49.401087 0.623405 BFGS: 61 12:08:35 -49.404189 0.611918 BFGS: 62 12:08:35 -49.407211 0.582619 BFGS: 63 12:08:35 -49.410060 0.538871 BFGS: 64 12:08:35 -49.412657 0.483610 BFGS: 65 12:08:35 -49.414942 0.419358 BFGS: 66 12:08:36 -49.416872 0.348252 BFGS: 67 12:08:36 -49.418418 0.272080 BFGS: 68 12:08:36 -49.419568 0.192358 BFGS: 69 12:08:36 -49.420323 0.110425 BFGS: 70 12:08:36 -49.420700 0.042055 BFGS: 71 12:08:36 -49.420778 0.034290 BFGS: 72 12:08:36 -49.420832 0.031434 BFGS: 73 12:08:36 -49.421068 0.080237 BFGS: 74 12:08:37 -49.421545 0.138572 BFGS: 75 12:08:37 -49.422301 0.183929 BFGS: 76 12:08:37 -49.423311 0.217679 BFGS: 77 12:08:37 -49.424529 0.241040 BFGS: 78 12:08:37 -49.425886 0.257450 BFGS: 79 12:08:37 -49.427339 0.267939 BFGS: 80 12:08:37 -49.428842 0.273803 BFGS: 81 12:08:37 -49.430350 0.274222 BFGS: 82 12:08:37 -49.431876 0.266139 BFGS: 83 12:08:37 -49.433427 0.234214 BFGS: 84 12:08:37 -49.435598 0.387344 BFGS: 85 12:08:38 -49.437939 0.405172 BFGS: 86 12:08:38 -49.440338 0.421196 BFGS: 87 12:08:38 -49.442734 0.428184 BFGS: 88 12:08:38 -49.445121 0.426737 BFGS: 89 12:08:38 -49.447481 0.421286 BFGS: 90 12:08:38 -49.449795 0.413901 BFGS: 91 12:08:38 -49.452052 0.406202 BFGS: 92 12:08:38 -49.454243 0.399689 BFGS: 93 12:08:38 -49.456361 0.407391 BFGS: 94 12:08:38 -49.458401 0.425092 BFGS: 95 12:08:39 -49.460362 0.443118 BFGS: 96 12:08:39 -49.462245 0.461389 BFGS: 97 12:08:39 -49.464053 0.479788 BFGS: 98 12:08:39 -49.465794 0.498168 BFGS: 99 12:08:39 -49.467477 0.516361 BFGS: 100 12:08:39 -49.469115 0.534194 BFGS: 101 12:08:39 -49.470721 0.551501 BFGS: 102 12:08:39 -49.472309 0.568135 BFGS: 103 12:08:39 -49.473893 0.594921 BFGS: 104 12:08:39 -49.475486 0.627290 BFGS: 105 12:08:40 -49.477099 0.659261 BFGS: 106 12:08:40 -49.478740 0.690579 BFGS: 107 12:08:40 -49.480417 0.721107 BFGS: 108 12:08:40 -49.482133 0.750793 BFGS: 109 12:08:40 -49.483893 0.779641 BFGS: 110 12:08:40 -49.485696 0.807679 BFGS: 111 12:08:40 -49.487546 0.834941 BFGS: 112 12:08:40 -49.489441 0.861460 BFGS: 113 12:08:40 -49.491382 0.887251 BFGS: 114 12:08:40 -49.493368 0.912302 BFGS: 115 12:08:41 -49.495400 0.936569 BFGS: 116 12:08:41 -49.497479 0.959973 BFGS: 117 12:08:41 -49.499603 0.982389 BFGS: 118 12:08:41 -49.501775 1.003655 BFGS: 119 12:08:41 -49.503996 1.023558 BFGS: 120 12:08:41 -49.506265 1.041843 BFGS: 121 12:08:41 -49.508607 1.056842 BFGS: 122 12:08:41 -49.510879 1.074364 BFGS: 123 12:08:41 -49.513249 1.088974 BFGS: 124 12:08:41 -49.515704 1.100314 BFGS: 125 12:08:41 -49.518236 1.107844 BFGS: 126 12:08:42 -49.520838 1.110937 BFGS: 127 12:08:42 -49.523505 1.108849 BFGS: 128 12:08:42 -49.526235 1.100725 BFGS: 129 12:08:42 -49.529023 1.085581 BFGS: 130 12:08:42 -49.531862 1.062292 BFGS: 131 12:08:42 -49.534743 1.029566 BFGS: 132 12:08:42 -49.537649 0.985911 BFGS: 133 12:08:42 -49.540558 0.929557 BFGS: 134 12:08:43 -49.543437 0.858329 BFGS: 135 12:08:43 -49.546235 0.769400 BFGS: 136 12:08:43 -49.548882 0.658729 BFGS: 137 12:08:43 -49.551273 0.519576 BFGS: 138 12:08:43 -49.553241 0.336677 BFGS: 139 12:08:43 -49.554295 0.167864 BFGS: 140 12:08:43 -49.554915 0.104771 BFGS: 141 12:08:43 -49.555825 0.130249 BFGS: 142 12:08:43 -49.556203 0.200826 BFGS: 143 12:08:43 -49.556495 0.270429 BFGS: 144 12:08:43 -49.556864 0.336242 BFGS: 145 12:08:43 -49.557598 0.412096 BFGS: 146 12:08:43 -49.558432 0.432499 BFGS: 147 12:08:43 -49.559351 0.399241 BFGS: 148 12:08:43 -49.560234 0.309356 BFGS: 149 12:08:43 -49.560719 0.200355 BFGS: 150 12:08:43 -49.560884 0.163084 BFGS: 151 12:08:43 -49.561201 0.136696 BFGS: 152 12:08:44 -49.561570 0.153761 BFGS: 153 12:08:44 -49.562443 0.194893 BFGS: 154 12:08:44 -49.563139 0.193919 BFGS: 155 12:08:44 -49.563711 0.176248 BFGS: 156 12:08:44 -49.564197 0.152511 BFGS: 157 12:08:44 -49.564602 0.125964 BFGS: 158 12:08:44 -49.564923 0.097931 BFGS: 159 12:08:44 -49.565158 0.069180 BFGS: 160 12:08:44 -49.565305 0.040464 BFGS: 161 12:08:44 -49.565360 0.014570 BFGS: 162 12:08:44 -49.565361 0.011903 BFGS: 163 12:08:44 -49.565362 0.010912 BFGS: 164 12:08:44 -49.565362 0.010000 BFGS: 165 12:08:44 -49.565364 0.010254 BFGS: 166 12:08:44 -49.565367 0.012776 BFGS: 167 12:08:44 -49.565374 0.018882 BFGS: 168 12:08:44 -49.565394 0.030708 BFGS: 169 12:08:44 -49.565445 0.053095 BFGS: 170 12:08:44 -49.565584 0.104809 BFGS: 171 12:08:44 -49.565826 0.223543 BFGS: 172 12:08:44 -49.566393 0.278120 BFGS: 173 12:08:45 -49.567004 0.302054 BFGS: 174 12:08:45 -49.567639 0.302348 BFGS: 175 12:08:45 -49.568276 0.288474 BFGS: 176 12:08:45 -49.568898 0.271155 BFGS: 177 12:08:45 -49.569508 0.251700 BFGS: 178 12:08:45 -49.570116 0.232957 BFGS: 179 12:08:45 -49.570743 0.214177 BFGS: 180 12:08:45 -49.571412 0.204415 BFGS: 181 12:08:45 -49.572176 0.183197 BFGS: 182 12:08:45 -49.572933 0.235638 BFGS: 183 12:08:45 -49.573885 0.227727 BFGS: 184 12:08:46 -49.575088 0.257424 BFGS: 185 12:08:46 -49.576720 0.279983 BFGS: 186 12:08:46 -49.578553 0.308578 BFGS: 187 12:08:46 -49.580625 0.326868 BFGS: 188 12:08:46 -49.582946 0.348168 BFGS: 189 12:08:46 -49.585590 0.357331 BFGS: 190 12:08:46 -49.588678 0.378972 BFGS: 191 12:08:46 -49.592051 0.376801 BFGS: 192 12:08:46 -49.596415 0.406749 BFGS: 193 12:08:46 -49.600852 0.397817 BFGS: 194 12:08:47 -49.607414 0.422837 BFGS: 195 12:08:47 -49.613739 0.396727 BFGS: 196 12:08:47 -49.625240 0.465671 BFGS: 197 12:08:47 -49.634594 0.367841 BFGS: 198 12:08:47 -49.645846 0.545343 BFGS: 199 12:08:47 -49.660368 0.361861 BFGS: 200 12:08:47 -49.669093 0.499907 BFGS: 201 12:08:48 -49.678212 0.432827 BFGS: 202 12:08:48 -49.687498 0.334343 BFGS: 203 12:08:48 -49.691953 0.368596 BFGS: 204 12:08:48 -49.701133 0.199992 BFGS: 205 12:08:48 -49.705074 0.407508 BFGS: 206 12:08:48 -49.707356 0.461653 BFGS: 207 12:08:48 -49.710462 0.486147 BFGS: 208 12:08:48 -49.713299 0.419833 BFGS: 209 12:08:48 -49.716515 0.439444 BFGS: 210 12:08:48 -49.719208 0.381123 BFGS: 211 12:08:48 -49.721802 0.373873 BFGS: 212 12:08:48 -49.724216 0.318804 BFGS: 213 12:08:48 -49.726296 0.323482 BFGS: 214 12:08:48 -49.728412 0.269646 BFGS: 215 12:08:48 -49.730219 0.283868 BFGS: 216 12:08:48 -49.732340 0.279694 BFGS: 217 12:08:48 -49.734183 0.223767 BFGS: 218 12:08:48 -49.735623 0.249966 BFGS: 219 12:08:48 -49.737128 0.209674 BFGS: 220 12:08:48 -49.738411 0.219865 BFGS: 221 12:08:48 -49.739681 0.190856 BFGS: 222 12:08:48 -49.740800 0.193826 BFGS: 223 12:08:48 -49.741884 0.164970 BFGS: 224 12:08:48 -49.742823 0.171018 BFGS: 225 12:08:48 -49.743744 0.137483 BFGS: 226 12:08:48 -49.744502 0.151354 BFGS: 227 12:08:48 -49.745262 0.114218 BFGS: 228 12:08:48 -49.745854 0.131307 BFGS: 229 12:08:48 -49.746444 0.097412 BFGS: 230 12:08:48 -49.746890 0.108840 BFGS: 231 12:08:48 -49.747311 0.077741 BFGS: 232 12:08:48 -49.747607 0.087793 BFGS: 233 12:08:48 -49.747865 0.051836 BFGS: 234 12:08:48 -49.748000 0.076856 BFGS: 235 12:08:48 -49.748102 0.041527 BFGS: 236 12:08:48 -49.748118 0.059917 BFGS: 237 12:08:48 -49.748151 0.056699 BFGS: 238 12:08:48 -49.748302 0.077160 BFGS: 239 12:08:49 -49.748467 0.045066 BFGS: 240 12:08:49 -49.748753 0.111494 BFGS: 241 12:08:49 -49.748952 0.074728 BFGS: 242 12:08:49 -49.749402 0.061631 BFGS: 243 12:08:49 -49.749954 0.056013 BFGS: 244 12:08:49 -49.750631 0.054817 BFGS: 245 12:08:49 -49.751287 0.060405 BFGS: 246 12:08:49 -49.751903 0.056407 BFGS: 247 12:08:49 -49.752523 0.088997 BFGS: 248 12:08:49 -49.753090 0.069200 BFGS: 249 12:08:49 -49.753649 0.074196 BFGS: 250 12:08:49 -49.754189 0.069219 BFGS: 251 12:08:49 -49.754718 0.067911 BFGS: 252 12:08:49 -49.755236 0.062099 BFGS: 253 12:08:49 -49.755746 0.059440 BFGS: 254 12:08:49 -49.756249 0.061257 BFGS: 255 12:08:49 -49.756748 0.069214 BFGS: 256 12:08:49 -49.757241 0.072304 BFGS: 257 12:08:49 -49.757730 0.084185 BFGS: 258 12:08:50 -49.758213 0.087272 BFGS: 259 12:08:50 -49.758693 0.097394 BFGS: 260 12:08:50 -49.759169 0.101804 BFGS: 261 12:08:50 -49.759643 0.109863 BFGS: 262 12:08:50 -49.760116 0.113658 BFGS: 263 12:08:50 -49.760587 0.120845 BFGS: 264 12:08:50 -49.761062 0.122739 BFGS: 265 12:08:50 -49.761535 0.130311 BFGS: 266 12:08:51 -49.762020 0.129469 BFGS: 267 12:08:51 -49.762500 0.137938 BFGS: 268 12:08:51 -49.763005 0.136308 BFGS: 269 12:08:51 -49.763508 0.142976 BFGS: 270 12:08:51 -49.764049 0.141866 BFGS: 271 12:08:51 -49.764587 0.147545 BFGS: 272 12:08:51 -49.765181 0.145711 BFGS: 273 12:08:51 -49.765751 0.152434 BFGS: 274 12:08:51 -49.766403 0.150667 BFGS: 275 12:08:51 -49.767026 0.155495 BFGS: 276 12:08:51 -49.767719 0.157107 BFGS: 277 12:08:52 -49.768426 0.157744 BFGS: 278 12:08:52 -49.769168 0.162134 BFGS: 279 12:08:52 -49.769955 0.160554 BFGS: 280 12:08:52 -49.770758 0.165873 BFGS: 281 12:08:52 -49.771619 0.164443 BFGS: 282 12:08:52 -49.772496 0.168105 BFGS: 283 12:08:52 -49.773433 0.166869 BFGS: 284 12:08:52 -49.774389 0.169045 BFGS: 285 12:08:52 -49.775401 0.167060 BFGS: 286 12:08:53 -49.776402 0.168175 BFGS: 287 12:08:53 -49.777456 0.164616 BFGS: 288 12:08:53 -49.778479 0.165575 BFGS: 289 12:08:53 -49.779571 0.159514 BFGS: 290 12:08:53 -49.780588 0.161785 BFGS: 291 12:08:53 -49.781710 0.152568 BFGS: 292 12:08:53 -49.782711 0.155847 BFGS: 293 12:08:54 -49.783822 0.146279 BFGS: 294 12:08:54 -49.784825 0.146913 BFGS: 295 12:08:54 -49.785898 0.138527 BFGS: 296 12:08:54 -49.786886 0.137254 BFGS: 297 12:08:54 -49.787912 0.128765 BFGS: 298 12:08:54 -49.788864 0.131032 BFGS: 299 12:08:54 -49.789803 0.119207 BFGS: 300 12:08:54 -49.790730 0.111370 BFGS: 301 12:08:54 -49.791564 0.104805 BFGS: 302 12:08:55 -49.792418 0.091816 BFGS: 303 12:08:55 -49.793140 0.089555 BFGS: 304 12:08:55 -49.793887 0.072273 BFGS: 305 12:08:55 -49.794484 0.071448 BFGS: 306 12:08:55 -49.795081 0.053235 BFGS: 307 12:08:55 -49.795537 0.050376 BFGS: 308 12:08:55 -49.795954 0.032999 BFGS: 309 12:08:55 -49.796237 0.027725 BFGS: 310 12:08:55 -49.796444 0.010454 BFGS: 311 12:08:56 -49.796513 0.006502 BFGS: 312 12:08:56 -49.796525 0.011145 BFGS: 313 12:08:56 -49.796531 0.007113 BFGS: 314 12:08:56 -49.796545 0.005977 BFGS: 315 12:08:56 -49.796550 0.005843 BFGS: 316 12:08:56 -49.796553 0.004728 BFGS: 317 12:08:56 -49.796554 0.002979 BFGS: 318 12:08:56 -49.796554 0.002577 BFGS: 319 12:08:57 -49.796555 0.001754 BFGS: 320 12:08:57 -49.796556 0.001355 BFGS: 321 12:08:57 -49.796559 0.002238 BFGS: 322 12:08:57 -49.796562 0.003884 BFGS: 323 12:08:57 -49.796564 0.004641 BFGS: 324 12:08:57 -49.796565 0.003107 BFGS: 325 12:08:57 -49.796563 0.000875 BFGS: 326 12:08:57 -49.796563 0.000090 BFGS: 327 12:08:58 -49.796563 0.000026 BFGS: 328 12:08:58 -49.796563 0.000007 BFGS: 329 12:08:58 -49.796563 0.000000 BFGS: 330 12:08:58 -49.796563 0.000000 BFGS: 331 12:08:58 -49.796563 0.000000 BFGS: 332 12:08:58 -49.796563 0.000000 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