element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 14:56:55 -39.802896 7.776617 BFGS: 1 14:56:55 -40.638313 1.583547 BFGS: 2 14:56:55 -40.772048 1.039939 BFGS: 3 14:56:55 -40.862839 0.945828 BFGS: 4 14:56:56 -40.960719 0.741564 BFGS: 5 14:56:56 -41.042533 0.387842 BFGS: 6 14:56:56 -41.079067 0.602561 BFGS: 7 14:56:56 -41.091901 0.594852 BFGS: 8 14:56:56 -41.137582 0.511667 BFGS: 9 14:56:56 -41.174448 0.454113 BFGS: 10 14:56:56 -41.196412 0.638316 BFGS: 11 14:56:56 -41.223147 1.153277 BFGS: 12 14:56:56 -41.258397 1.476696 BFGS: 13 14:56:56 -41.297785 1.676328 BFGS: 14 14:56:56 -41.338825 1.805981 BFGS: 15 14:56:56 -41.380458 1.884532 BFGS: 16 14:56:56 -41.422057 1.930040 BFGS: 17 14:56:57 -41.463440 1.946844 BFGS: 18 14:56:57 -41.504427 1.943208 BFGS: 19 14:56:57 -41.544733 1.919479 BFGS: 20 14:56:57 -41.583942 1.881378 BFGS: 21 14:56:57 -41.622249 1.832262 BFGS: 22 14:56:57 -41.659441 1.764596 BFGS: 23 14:56:57 -41.695119 1.693847 BFGS: 24 14:56:57 -41.729346 1.602293 BFGS: 25 14:56:57 -41.761489 1.518228 BFGS: 26 14:56:57 -41.792065 1.402085 BFGS: 27 14:56:57 -41.820166 1.316385 BFGS: 28 14:56:57 -41.846792 1.163425 BFGS: 29 14:56:57 -41.870213 1.102357 BFGS: 30 14:56:57 -41.892722 0.891854 BFGS: 31 14:56:58 -41.911367 0.859592 BFGS: 32 14:56:58 -41.929098 0.654805 BFGS: 33 14:56:58 -41.943578 0.581262 BFGS: 34 14:56:58 -41.956428 0.427391 BFGS: 35 14:56:58 -41.966879 0.330836 BFGS: 36 14:56:58 -41.975593 0.210297 BFGS: 37 14:56:58 -41.982453 0.178931 BFGS: 38 14:56:58 -41.987929 0.178305 BFGS: 39 14:56:58 -41.992077 0.182924 BFGS: 40 14:56:58 -41.995338 0.157545 BFGS: 41 14:56:58 -41.997908 0.152320 BFGS: 42 14:56:58 -42.000419 0.177916 BFGS: 43 14:56:58 -42.003364 0.235239 BFGS: 44 14:56:58 -42.008690 0.351951 BFGS: 45 14:56:58 -42.023466 0.486791 BFGS: 46 14:56:58 -42.039029 0.556028 BFGS: 47 14:56:58 -42.051452 0.596686 BFGS: 48 14:56:58 -42.061183 1.069518 BFGS: 49 14:56:58 -42.074032 0.515801 BFGS: 50 14:56:58 -42.079560 0.330882 BFGS: 51 14:56:59 -42.082890 0.239101 BFGS: 52 14:56:59 -42.086107 0.244619 BFGS: 53 14:56:59 -42.090021 0.253142 BFGS: 54 14:56:59 -42.094869 0.531988 BFGS: 55 14:56:59 -42.104806 0.271510 BFGS: 56 14:56:59 -42.106686 0.433483 BFGS: 57 14:56:59 -42.105838 0.594242 BFGS: 58 14:56:59 -42.109375 0.139417 BFGS: 59 14:56:59 -42.109951 0.071029 BFGS: 60 14:56:59 -42.110859 0.098686 BFGS: 61 14:56:59 -42.112133 0.130430 BFGS: 62 14:56:59 -42.113440 0.148755 BFGS: 63 14:56:59 -42.115091 0.254631 BFGS: 64 14:56:59 -42.117035 0.122636 BFGS: 65 14:56:59 -42.118837 0.430243 BFGS: 66 14:56:59 -42.120615 0.159856 BFGS: 67 14:56:59 -42.122304 0.086581 BFGS: 68 14:56:59 -42.122697 0.121034 BFGS: 69 14:56:59 -42.122798 0.061358 BFGS: 70 14:56:59 -42.122828 0.024765 BFGS: 71 14:56:59 -42.122863 0.021885 BFGS: 72 14:56:59 -42.122985 0.062571 BFGS: 73 14:56:59 -42.123156 0.095570 BFGS: 74 14:56:59 -42.123349 0.085142 BFGS: 75 14:56:59 -42.123427 0.031736 BFGS: 76 14:57:00 -42.123442 0.012643 BFGS: 77 14:57:00 -42.123461 0.016499 BFGS: 78 14:57:00 -42.123497 0.040011 BFGS: 79 14:57:00 -42.123575 0.066338 BFGS: 80 14:57:00 -42.123718 0.081807 BFGS: 81 14:57:00 -42.123895 0.062449 BFGS: 82 14:57:00 -42.124024 0.019865 BFGS: 83 14:57:00 -42.124068 0.022367 BFGS: 84 14:57:00 -42.124088 0.027738 BFGS: 85 14:57:00 -42.124114 0.031074 BFGS: 86 14:57:00 -42.124164 0.033243 BFGS: 87 14:57:00 -42.124268 0.042091 BFGS: 88 14:57:00 -42.124356 0.053703 BFGS: 89 14:57:00 -42.124417 0.038453 BFGS: 90 14:57:00 -42.124469 0.024479 BFGS: 91 14:57:00 -42.124487 0.015737 BFGS: 92 14:57:00 -42.124498 0.014538 BFGS: 93 14:57:00 -42.124527 0.015118 BFGS: 94 14:57:00 -42.124577 0.021966 BFGS: 95 14:57:00 -42.124707 0.044460 BFGS: 96 14:57:00 -42.124988 0.073897 BFGS: 97 14:57:00 -42.125532 0.107979 BFGS: 98 14:57:00 -42.126092 0.119696 BFGS: 99 14:57:00 -42.126685 0.113023 BFGS: 100 14:57:00 -42.127245 0.085250 BFGS: 101 14:57:00 -42.127662 0.049208 BFGS: 102 14:57:00 -42.127810 0.063315 BFGS: 103 14:57:00 -42.127775 0.150603 BFGS: 104 14:57:00 -42.128088 0.059557 BFGS: 105 14:57:00 -42.128296 0.047924 BFGS: 106 14:57:00 -42.128770 0.114440 BFGS: 107 14:57:00 -42.129494 0.110418 BFGS: 108 14:57:00 -42.130350 0.127233 BFGS: 109 14:57:00 -42.131088 0.140684 BFGS: 110 14:57:00 -42.131990 0.158893 BFGS: 111 14:57:00 -42.132716 0.165605 BFGS: 112 14:57:00 -42.133567 0.169314 BFGS: 113 14:57:00 -42.134315 0.178291 BFGS: 114 14:57:00 -42.135081 0.177397 BFGS: 115 14:57:00 -42.135834 0.182061 BFGS: 116 14:57:00 -42.136548 0.179865 BFGS: 117 14:57:00 -42.137274 0.183880 BFGS: 118 14:57:00 -42.137938 0.180804 BFGS: 119 14:57:00 -42.138642 0.184910 BFGS: 120 14:57:00 -42.139271 0.183306 BFGS: 121 14:57:00 -42.139941 0.184413 BFGS: 122 14:57:00 -42.140557 0.185915 BFGS: 123 14:57:00 -42.141200 0.182791 BFGS: 124 14:57:00 -42.141806 0.188287 BFGS: 125 14:57:00 -42.142423 0.179695 BFGS: 126 14:57:00 -42.143021 0.187135 BFGS: 127 14:57:00 -42.143607 0.177244 BFGS: 128 14:57:01 -42.144191 0.181092 BFGS: 129 14:57:01 -42.144746 0.169857 BFGS: 130 14:57:01 -42.145302 0.171442 BFGS: 131 14:57:01 -42.145816 0.156445 BFGS: 132 14:57:01 -42.146330 0.154993 BFGS: 133 14:57:01 -42.146786 0.145171 BFGS: 134 14:57:01 -42.147245 0.120652 BFGS: 135 14:57:01 -42.147626 0.142409 BFGS: 136 14:57:01 -42.148052 0.124990 BFGS: 137 14:57:01 -42.148371 0.120435 BFGS: 138 14:57:01 -42.148771 0.146465 BFGS: 139 14:57:01 -42.149180 0.086952 BFGS: 140 14:57:01 -42.149524 0.097408 BFGS: 141 14:57:01 -42.149788 0.081329 BFGS: 142 14:57:01 -42.150155 0.067107 BFGS: 143 14:57:01 -42.150652 0.067475 BFGS: 144 14:57:01 -42.151128 0.076037 BFGS: 145 14:57:01 -42.151613 0.053828 BFGS: 146 14:57:01 -42.152091 0.053303 BFGS: 147 14:57:01 -42.152468 0.072497 BFGS: 148 14:57:01 -42.152751 0.135185 BFGS: 149 14:57:01 -42.153238 0.063174 BFGS: 150 14:57:01 -42.153585 0.052862 BFGS: 151 14:57:01 -42.153980 0.050015 BFGS: 152 14:57:01 -42.154189 0.070576 BFGS: 153 14:57:01 -42.154384 0.073504 BFGS: 154 14:57:01 -42.154574 0.052675 BFGS: 155 14:57:01 -42.154681 0.034795 BFGS: 156 14:57:01 -42.154730 0.030085 BFGS: 157 14:57:01 -42.154763 0.021657 BFGS: 158 14:57:01 -42.154828 0.027727 BFGS: 159 14:57:01 -42.154929 0.056531 BFGS: 160 14:57:01 -42.155071 0.050535 BFGS: 161 14:57:02 -42.155237 0.096499 BFGS: 162 14:57:02 -42.155427 0.067157 BFGS: 163 14:57:02 -42.155747 0.069508 BFGS: 164 14:57:02 -42.156020 0.024484 BFGS: 165 14:57:02 -42.156193 0.032956 BFGS: 166 14:57:02 -42.156314 0.047971 BFGS: 167 14:57:02 -42.156382 0.020864 BFGS: 168 14:57:02 -42.156416 0.012004 BFGS: 169 14:57:02 -42.156430 0.015048 BFGS: 170 14:57:02 -42.156446 0.017021 BFGS: 171 14:57:02 -42.156481 0.020338 BFGS: 172 14:57:02 -42.156555 0.027856 BFGS: 173 14:57:02 -42.156707 0.041743 BFGS: 174 14:57:02 -42.156949 0.055717 BFGS: 175 14:57:02 -42.157152 0.061172 BFGS: 176 14:57:02 -42.157261 0.043982 BFGS: 177 14:57:02 -42.157312 0.033867 BFGS: 178 14:57:02 -42.157337 0.025345 BFGS: 179 14:57:02 -42.157381 0.024061 BFGS: 180 14:57:02 -42.157469 0.052807 BFGS: 181 14:57:02 -42.157667 0.067171 BFGS: 182 14:57:02 -42.157999 0.093370 BFGS: 183 14:57:02 -42.158332 0.087951 BFGS: 184 14:57:02 -42.158700 0.112019 BFGS: 185 14:57:02 -42.159036 0.088077 BFGS: 186 14:57:02 -42.159434 0.097136 BFGS: 187 14:57:02 -42.159826 0.092892 BFGS: 188 14:57:02 -42.160269 0.092961 BFGS: 189 14:57:02 -42.160673 0.085858 BFGS: 190 14:57:02 -42.161133 0.088816 BFGS: 191 14:57:02 -42.161465 0.057553 BFGS: 192 14:57:02 -42.161802 0.086684 BFGS: 193 14:57:02 -42.161848 0.083760 BFGS: 194 14:57:02 -42.162049 0.071675 BFGS: 195 14:57:02 -42.162210 0.080434 BFGS: 196 14:57:02 -42.162399 0.035073 BFGS: 197 14:57:02 -42.162515 0.051242 BFGS: 198 14:57:02 -42.162615 0.047445 BFGS: 199 14:57:02 -42.162766 0.027479 BFGS: 200 14:57:02 -42.162923 0.070135 BFGS: 201 14:57:03 -42.163092 0.054784 BFGS: 202 14:57:03 -42.163413 0.055833 BFGS: 203 14:57:03 -42.163866 0.046327 BFGS: 204 14:57:03 -42.164332 0.041056 BFGS: 205 14:57:03 -42.164994 0.057369 BFGS: 206 14:57:03 -42.165616 0.044317 BFGS: 207 14:57:03 -42.166383 0.054258 BFGS: 208 14:57:03 -42.167139 0.046795 BFGS: 209 14:57:03 -42.167948 0.050014 BFGS: 210 14:57:03 -42.168693 0.045867 BFGS: 211 14:57:03 -42.169497 0.044416 BFGS: 212 14:57:03 -42.170177 0.048461 BFGS: 213 14:57:03 -42.170939 0.043140 BFGS: 214 14:57:03 -42.171565 0.051769 BFGS: 215 14:57:03 -42.172193 0.044130 BFGS: 216 14:57:03 -42.172791 0.051570 BFGS: 217 14:57:03 -42.173297 0.041152 BFGS: 218 14:57:03 -42.173819 0.047210 BFGS: 219 14:57:03 -42.174223 0.045057 BFGS: 220 14:57:03 -42.174641 0.040511 BFGS: 221 14:57:03 -42.174955 0.045792 BFGS: 222 14:57:03 -42.175260 0.037074 BFGS: 223 14:57:03 -42.175508 0.045535 BFGS: 224 14:57:03 -42.175717 0.034519 BFGS: 225 14:57:03 -42.175907 0.043700 BFGS: 226 14:57:03 -42.176046 0.033599 BFGS: 227 14:57:03 -42.176184 0.033888 BFGS: 228 14:57:03 -42.176287 0.032347 BFGS: 229 14:57:03 -42.176386 0.026221 BFGS: 230 14:57:04 -42.176474 0.026015 BFGS: 231 14:57:04 -42.176562 0.022069 BFGS: 232 14:57:04 -42.176650 0.019286 BFGS: 233 14:57:04 -42.176749 0.018842 BFGS: 234 14:57:04 -42.176859 0.020571 BFGS: 235 14:57:04 -42.176990 0.020943 BFGS: 236 14:57:04 -42.177107 0.025427 BFGS: 237 14:57:04 -42.177278 0.021653 BFGS: 238 14:57:04 -42.177468 0.022316 BFGS: 239 14:57:04 -42.177679 0.023183 BFGS: 240 14:57:04 -42.177911 0.025860 BFGS: 241 14:57:04 -42.178166 0.022994 BFGS: 242 14:57:04 -42.178284 0.146493 BFGS: 243 14:57:04 -42.178566 0.153099 BFGS: 244 14:57:04 -42.178941 0.135135 BFGS: 245 14:57:04 -42.173728 0.491740 BFGS: 246 14:57:04 -42.176898 0.379744 BFGS: 247 14:57:04 -42.176543 0.463693 BFGS: 248 14:57:04 -42.179498 0.137077 BFGS: 249 14:57:04 -42.180043 0.064029 BFGS: 250 14:57:04 -42.180217 0.061350 BFGS: 251 14:57:04 -42.180297 0.091095 BFGS: 252 14:57:04 -42.180590 0.092433 BFGS: 253 14:57:04 -42.181067 0.087964 BFGS: 254 14:57:04 -42.181474 0.098977 BFGS: 255 14:57:04 -42.181859 0.093953 BFGS: 256 14:57:04 -42.182187 0.093106 BFGS: 257 14:57:04 -42.182494 0.088169 BFGS: 258 14:57:04 -42.182775 0.089705 BFGS: 259 14:57:04 -42.183068 0.091075 BFGS: 260 14:57:04 -42.183369 0.089272 BFGS: 261 14:57:04 -42.183694 0.094634 BFGS: 262 14:57:04 -42.184050 0.094289 BFGS: 263 14:57:04 -42.184426 0.101032 BFGS: 264 14:57:04 -42.184848 0.102024 BFGS: 265 14:57:04 -42.185276 0.111843 BFGS: 266 14:57:04 -42.185763 0.113153 BFGS: 267 14:57:04 -42.186252 0.120165 BFGS: 268 14:57:04 -42.186810 0.126483 BFGS: 269 14:57:04 -42.187379 0.131472 BFGS: 270 14:57:04 -42.188028 0.141421 BFGS: 271 14:57:04 -42.188700 0.145677 BFGS: 272 14:57:04 -42.189477 0.157325 BFGS: 273 14:57:04 -42.190270 0.164941 BFGS: 274 14:57:04 -42.191179 0.166215 BFGS: 275 14:57:04 -42.192120 0.189989 BFGS: 276 14:57:05 -42.193177 0.178669 BFGS: 277 14:57:05 -42.194402 0.207727 BFGS: 278 14:57:05 -42.195777 0.179450 BFGS: 279 14:57:05 -42.197180 0.220911 BFGS: 280 14:57:05 -42.198523 0.147522 BFGS: 281 14:57:05 -42.199723 0.217251 BFGS: 282 14:57:05 -42.200912 0.196314 BFGS: 283 14:57:05 -42.202047 0.175528 BFGS: 284 14:57:05 -42.203123 0.165197 BFGS: 285 14:57:05 -42.204175 0.149366 BFGS: 286 14:57:05 -42.205069 0.134876 BFGS: 287 14:57:05 -42.205921 0.105977 BFGS: 288 14:57:05 -42.206296 0.140891 BFGS: 289 14:57:05 -42.206904 0.079842 BFGS: 290 14:57:05 -42.207679 0.080235 BFGS: 291 14:57:05 -42.208946 0.092591 BFGS: 292 14:57:05 -42.210247 0.149539 BFGS: 293 14:57:05 -42.211478 0.219760 BFGS: 294 14:57:05 -42.212713 0.285041 BFGS: 295 14:57:05 -42.214037 0.334450 BFGS: 296 14:57:05 -42.215590 0.368185 BFGS: 297 14:57:05 -42.217283 0.386806 BFGS: 298 14:57:05 -42.219348 0.425321 BFGS: 299 14:57:05 -42.220821 0.408850 BFGS: 300 14:57:05 -42.222971 0.409084 BFGS: 301 14:57:05 -42.225369 0.382364 BFGS: 302 14:57:05 -42.228214 0.346511 BFGS: 303 14:57:05 -42.231273 0.327085 BFGS: 304 14:57:05 -42.234287 0.151302 BFGS: 305 14:57:05 -42.236073 0.347377 BFGS: 306 14:57:05 -42.238964 0.278038 BFGS: 307 14:57:05 -42.242003 0.268975 BFGS: 308 14:57:05 -42.244624 0.168658 BFGS: 309 14:57:05 -42.246708 0.216476 BFGS: 310 14:57:05 -42.248393 0.117041 BFGS: 311 14:57:05 -42.249504 0.297495 BFGS: 312 14:57:05 -42.250873 0.125746 BFGS: 313 14:57:05 -42.252186 0.082711 BFGS: 314 14:57:05 -42.253636 0.167562 BFGS: 315 14:57:05 -42.254109 0.109937 BFGS: 316 14:57:06 -42.254470 0.086141 BFGS: 317 14:57:06 -42.254917 0.087084 BFGS: 318 14:57:06 -42.256159 0.123747 BFGS: 319 14:57:06 -42.257098 0.122903 BFGS: 320 14:57:06 -42.258251 0.085648 BFGS: 321 14:57:06 -42.259163 0.178625 BFGS: 322 14:57:06 -42.260037 0.096441 BFGS: 323 14:57:06 -42.261009 0.175521 BFGS: 324 14:57:06 -42.261420 0.119697 BFGS: 325 14:57:06 -42.262274 0.075429 BFGS: 326 14:57:06 -42.262862 0.113535 BFGS: 327 14:57:06 -42.263872 0.168795 BFGS: 328 14:57:06 -42.265025 0.101257 BFGS: 329 14:57:06 -42.264928 0.245880 BFGS: 330 14:57:06 -42.265808 0.138682 BFGS: 331 14:57:06 -42.266033 0.088503 BFGS: 332 14:57:06 -42.266148 0.060106 BFGS: 333 14:57:06 -42.266297 0.048010 BFGS: 334 14:57:06 -42.266553 0.060905 BFGS: 335 14:57:06 -42.267163 0.091521 BFGS: 336 14:57:06 -42.268217 0.109808 BFGS: 337 14:57:06 -42.269693 0.138701 BFGS: 338 14:57:06 -42.271356 0.149502 BFGS: 339 14:57:06 -42.272332 0.234132 BFGS: 340 14:57:06 -42.272432 0.159080 BFGS: 341 14:57:06 -42.273244 0.106265 BFGS: 342 14:57:06 -42.273594 0.132365 BFGS: 343 14:57:06 -42.274111 0.181844 BFGS: 344 14:57:06 -42.274745 0.162043 BFGS: 345 14:57:06 -42.275704 0.146340 BFGS: 346 14:57:06 -42.276901 0.146190 BFGS: 347 14:57:06 -42.278639 0.126096 BFGS: 348 14:57:06 -42.279780 0.138463 BFGS: 349 14:57:06 -42.281355 0.133778 BFGS: 350 14:57:06 -42.282633 0.136705 BFGS: 351 14:57:06 -42.283954 0.131050 BFGS: 352 14:57:06 -42.285147 0.141897 BFGS: 353 14:57:06 -42.286359 0.129426 BFGS: 354 14:57:06 -42.287537 0.168797 BFGS: 355 14:57:07 -42.288080 0.216995 BFGS: 356 14:57:07 -42.288945 0.416704 BFGS: 357 14:57:07 -42.289792 0.134022 BFGS: 358 14:57:07 -42.290054 0.086369 BFGS: 359 14:57:07 -42.290313 0.065733 BFGS: 360 14:57:07 -42.290577 0.069066 BFGS: 361 14:57:07 -42.290815 0.101180 BFGS: 362 14:57:07 -42.291121 0.088216 BFGS: 363 14:57:07 -42.291723 0.059234 BFGS: 364 14:57:07 -42.291995 0.072184 BFGS: 365 14:57:07 -42.292892 0.109701 BFGS: 366 14:57:07 -42.293775 0.102388 BFGS: 367 14:57:07 -42.294552 0.216704 BFGS: 368 14:57:07 -42.294891 0.086687 BFGS: 369 14:57:07 -42.295575 0.155853 BFGS: 370 14:57:07 -42.295833 0.238153 BFGS: 371 14:57:07 -42.296171 0.169484 BFGS: 372 14:57:07 -42.296386 0.128358 BFGS: 373 14:57:07 -42.296836 0.086203 BFGS: 374 14:57:07 -42.297393 0.131181 BFGS: 375 14:57:07 -42.298094 0.161257 BFGS: 376 14:57:07 -42.299034 0.160304 BFGS: 377 14:57:07 -42.299606 0.139930 BFGS: 378 14:57:07 -42.299927 0.099713 BFGS: 379 14:57:07 -42.300165 0.043980 BFGS: 380 14:57:07 -42.300316 0.124068 BFGS: 381 14:57:07 -42.300470 0.043901 BFGS: 382 14:57:07 -42.300636 0.080330 BFGS: 383 14:57:07 -42.300783 0.074663 BFGS: 384 14:57:07 -42.300976 0.090154 BFGS: 385 14:57:07 -42.301176 0.090852 BFGS: 386 14:57:07 -42.301439 0.059831 BFGS: 387 14:57:07 -42.301883 0.063762 BFGS: 388 14:57:07 -42.302716 0.149294 BFGS: 389 14:57:08 -42.303825 0.216616 BFGS: 390 14:57:08 -42.305144 0.212278 BFGS: 391 14:57:08 -42.306398 0.172324 BFGS: 392 14:57:08 -42.307347 0.092616 BFGS: 393 14:57:08 -42.307605 0.110650 BFGS: 394 14:57:08 -42.307767 0.042595 BFGS: 395 14:57:08 -42.307873 0.036704 BFGS: 396 14:57:08 -42.308123 0.044115 BFGS: 397 14:57:08 -42.308300 0.079380 BFGS: 398 14:57:08 -42.308561 0.034036 BFGS: 399 14:57:08 -42.308663 0.071665 BFGS: 400 14:57:08 -42.308596 0.072655 BFGS: 401 14:57:08 -42.308724 0.042060 BFGS: 402 14:57:08 -42.308760 0.050782 BFGS: 403 14:57:08 -42.308913 0.025758 BFGS: 404 14:57:08 -42.308976 0.052474 BFGS: 405 14:57:08 -42.309044 0.064456 BFGS: 406 14:57:08 -42.309131 0.079141 BFGS: 407 14:57:08 -42.309310 0.065812 BFGS: 408 14:57:08 -42.309619 0.109406 BFGS: 409 14:57:08 -42.310011 0.048160 BFGS: 410 14:57:08 -42.310666 0.127585 BFGS: 411 14:57:08 -42.311414 0.106837 BFGS: 412 14:57:08 -42.312151 0.096657 BFGS: 413 14:57:08 -42.312530 0.083331 BFGS: 414 14:57:08 -42.312929 0.059221 BFGS: 415 14:57:08 -42.313268 0.023248 BFGS: 416 14:57:08 -42.313202 0.114727 BFGS: 417 14:57:09 -42.313358 0.010905 BFGS: 418 14:57:09 -42.313380 0.021371 BFGS: 419 14:57:09 -42.313391 0.016521 BFGS: 420 14:57:09 -42.313397 0.020082 BFGS: 421 14:57:09 -42.313409 0.016837 BFGS: 422 14:57:09 -42.313422 0.012984 BFGS: 423 14:57:09 -42.313429 0.014581 BFGS: 424 14:57:09 -42.313433 0.016572 BFGS: 425 14:57:09 -42.313437 0.019143 BFGS: 426 14:57:09 -42.313443 0.018853 BFGS: 427 14:57:09 -42.313452 0.018867 BFGS: 428 14:57:09 -42.313466 0.023331 BFGS: 429 14:57:09 -42.313483 0.027930 BFGS: 430 14:57:09 -42.313499 0.030035 BFGS: 431 14:57:09 -42.313490 0.045638 BFGS: 432 14:57:09 -42.313527 0.053812 BFGS: 433 14:57:09 -42.313549 0.032350 BFGS: 434 14:57:09 -42.313595 0.033626 BFGS: 435 14:57:09 -42.314117 0.057615 BFGS: 436 14:57:09 -42.314583 0.089142 BFGS: 437 14:57:09 -42.315039 0.101872 BFGS: 438 14:57:09 -42.314837 0.238350 BFGS: 439 14:57:09 -42.315315 0.049848 BFGS: 440 14:57:09 -42.315403 0.122953 BFGS: 441 14:57:09 -42.315594 0.029102 BFGS: 442 14:57:09 -42.315661 0.052261 BFGS: 443 14:57:09 -42.315723 0.048686 BFGS: 444 14:57:09 -42.315805 0.027165 BFGS: 445 14:57:10 -42.315836 0.020882 BFGS: 446 14:57:10 -42.315855 0.019601 BFGS: 447 14:57:10 -42.315866 0.014354 BFGS: 448 14:57:10 -42.315870 0.030985 BFGS: 449 14:57:10 -42.315874 0.028580 BFGS: 450 14:57:10 -42.315884 0.015155 BFGS: 451 14:57:10 -42.315893 0.014720 BFGS: 452 14:57:10 -42.315898 0.011947 BFGS: 453 14:57:10 -42.315903 0.010674 BFGS: 454 14:57:10 -42.315905 0.010443 BFGS: 455 14:57:10 -42.315907 0.010447 BFGS: 456 14:57:10 -42.315908 0.010594 BFGS: 457 14:57:10 -42.315908 0.010727 BFGS: 458 14:57:10 -42.315909 0.010878 BFGS: 459 14:57:10 -42.315911 0.011116 BFGS: 460 14:57:10 -42.315915 0.011647 BFGS: 461 14:57:10 -42.315922 0.012765 BFGS: 462 14:57:10 -42.315938 0.015172 BFGS: 463 14:57:10 -42.315975 0.019774 BFGS: 464 14:57:10 -42.316056 0.028341 BFGS: 465 14:57:10 -42.316186 0.039090 BFGS: 466 14:57:10 -42.316325 0.047156 BFGS: 467 14:57:11 -42.316470 0.055616 BFGS: 468 14:57:11 -42.316618 0.060846 BFGS: 469 14:57:11 -42.316772 0.066848 BFGS: 470 14:57:11 -42.316934 0.071677 BFGS: 471 14:57:11 -42.317103 0.076619 BFGS: 472 14:57:11 -42.317275 0.080302 BFGS: 473 14:57:11 -42.317453 0.084715 BFGS: 474 14:57:11 -42.317633 0.088085 BFGS: 475 14:57:11 -42.317817 0.091496 BFGS: 476 14:57:11 -42.318006 0.094592 BFGS: 477 14:57:11 -42.318198 0.097390 BFGS: 478 14:57:11 -42.318393 0.100122 BFGS: 479 14:57:11 -42.318592 0.102505 BFGS: 480 14:57:11 -42.318794 0.104913 BFGS: 481 14:57:11 -42.318998 0.106987 BFGS: 482 14:57:11 -42.319206 0.109737 BFGS: 483 14:57:11 -42.319415 0.111813 BFGS: 484 14:57:12 -42.319628 0.114436 BFGS: 485 14:57:12 -42.319843 0.115575 BFGS: 486 14:57:12 -42.320059 0.119377 BFGS: 487 14:57:12 -42.320278 0.117996 BFGS: 488 14:57:12 -42.320496 0.122380 BFGS: 489 14:57:12 -42.320717 0.123046 BFGS: 490 14:57:12 -42.320940 0.124943 BFGS: 491 14:57:12 -42.321165 0.125851 BFGS: 492 14:57:12 -42.321393 0.127520 BFGS: 493 14:57:12 -42.321620 0.127732 BFGS: 494 14:57:12 -42.321853 0.129361 BFGS: 495 14:57:12 -42.322085 0.129067 BFGS: 496 14:57:12 -42.322323 0.130356 BFGS: 497 14:57:12 -42.322560 0.129849 BFGS: 498 14:57:12 -42.322802 0.130654 BFGS: 499 14:57:12 -42.323045 0.129995 BFGS: 500 14:57:12 -42.323292 0.130404 BFGS: 501 14:57:12 -42.323542 0.129513 BFGS: 502 14:57:13 -42.323794 0.130414 BFGS: 503 14:57:13 -42.324050 0.128814 BFGS: 504 14:57:13 -42.324307 0.136679 BFGS: 505 14:57:13 -42.324570 0.134938 BFGS: 506 14:57:13 -42.324833 0.141556 BFGS: 507 14:57:13 -42.325102 0.141372 BFGS: 508 14:57:13 -42.325374 0.146226 BFGS: 509 14:57:13 -42.325650 0.147124 BFGS: 510 14:57:13 -42.325931 0.150833 BFGS: 511 14:57:13 -42.326215 0.152364 BFGS: 512 14:57:13 -42.326506 0.155002 BFGS: 513 14:57:13 -42.326797 0.157627 BFGS: 514 14:57:13 -42.327100 0.158070 BFGS: 515 14:57:13 -42.327398 0.163297 BFGS: 516 14:57:13 -42.327709 0.160626 BFGS: 517 14:57:13 -42.328019 0.167461 BFGS: 518 14:57:13 -42.328336 0.163919 BFGS: 519 14:57:13 -42.328658 0.170457 BFGS: 520 14:57:13 -42.328984 0.167543 BFGS: 521 14:57:13 -42.329317 0.173083 BFGS: 522 14:57:14 -42.329653 0.170740 BFGS: 523 14:57:14 -42.329994 0.176067 BFGS: 524 14:57:14 -42.330340 0.174130 BFGS: 525 14:57:14 -42.330688 0.178617 BFGS: 526 14:57:14 -42.331042 0.177923 BFGS: 527 14:57:14 -42.331397 0.180993 BFGS: 528 14:57:14 -42.331757 0.181136 BFGS: 529 14:57:14 -42.332118 0.183296 BFGS: 530 14:57:14 -42.332480 0.183937 BFGS: 531 14:57:14 -42.332844 0.185117 BFGS: 532 14:57:14 -42.333203 0.186896 BFGS: 533 14:57:14 -42.333569 0.185435 BFGS: 534 14:57:14 -42.333917 0.190481 BFGS: 535 14:57:14 -42.334281 0.185969 BFGS: 536 14:57:14 -42.334625 0.189737 BFGS: 537 14:57:14 -42.334968 0.187865 BFGS: 538 14:57:14 -42.335297 0.189522 BFGS: 539 14:57:14 -42.335618 0.188647 BFGS: 540 14:57:14 -42.335929 0.189510 BFGS: 541 14:57:14 -42.336232 0.188726 BFGS: 542 14:57:14 -42.336525 0.189182 BFGS: 543 14:57:14 -42.336812 0.188089 BFGS: 544 14:57:14 -42.337090 0.188348 BFGS: 545 14:57:14 -42.337362 0.186548 BFGS: 546 14:57:14 -42.337627 0.187160 BFGS: 547 14:57:14 -42.337889 0.183501 BFGS: 548 14:57:14 -42.338142 0.186908 BFGS: 549 14:57:14 -42.338397 0.176594 BFGS: 550 14:57:14 -42.338637 0.188264 BFGS: 551 14:57:14 -42.338882 0.178831 BFGS: 552 14:57:15 -42.339121 0.179111 BFGS: 553 14:57:15 -42.339355 0.180574 BFGS: 554 14:57:15 -42.339596 0.172264 BFGS: 555 14:57:15 -42.339826 0.178331 BFGS: 556 14:57:15 -42.340066 0.168995 BFGS: 557 14:57:15 -42.340299 0.172167 BFGS: 558 14:57:15 -42.340541 0.166092 BFGS: 559 14:57:15 -42.340781 0.166319 BFGS: 560 14:57:15 -42.341028 0.161703 BFGS: 561 14:57:15 -42.341278 0.160736 BFGS: 562 14:57:15 -42.341534 0.156278 BFGS: 563 14:57:15 -42.341794 0.155156 BFGS: 564 14:57:16 -42.342061 0.149928 BFGS: 565 14:57:16 -42.342333 0.149917 BFGS: 566 14:57:16 -42.342613 0.142632 BFGS: 567 14:57:16 -42.342897 0.144798 BFGS: 568 14:57:16 -42.343188 0.136851 BFGS: 569 14:57:16 -42.343485 0.137512 BFGS: 570 14:57:16 -42.343791 0.131594 BFGS: 571 14:57:16 -42.344105 0.130416 BFGS: 572 14:57:16 -42.344427 0.125152 BFGS: 573 14:57:16 -42.344760 0.123856 BFGS: 574 14:57:17 -42.345095 0.120909 BFGS: 575 14:57:17 -42.345458 0.112596 BFGS: 576 14:57:17 -42.345812 0.119142 BFGS: 577 14:57:17 -42.346191 0.102594 BFGS: 578 14:57:17 -42.346554 0.114608 BFGS: 579 14:57:17 -42.346940 0.104508 BFGS: 580 14:57:17 -42.347328 0.108541 BFGS: 581 14:57:17 -42.347731 0.101039 BFGS: 582 14:57:17 -42.348141 0.108255 BFGS: 583 14:57:17 -42.348575 0.090628 BFGS: 584 14:57:18 -42.348983 0.113474 BFGS: 585 14:57:18 -42.349443 0.100793 BFGS: 586 14:57:18 -42.349896 0.107872 BFGS: 587 14:57:18 -42.350364 0.105871 BFGS: 588 14:57:18 -42.350871 0.104234 BFGS: 589 14:57:18 -42.351393 0.108424 BFGS: 590 14:57:18 -42.351930 0.099241 BFGS: 591 14:57:18 -42.352511 0.124775 BFGS: 592 14:57:18 -42.353098 0.111150 BFGS: 593 14:57:18 -42.353693 0.117514 BFGS: 594 14:57:18 -42.354403 0.112709 BFGS: 595 14:57:19 -42.354895 0.113138 BFGS: 596 14:57:19 -42.355637 0.076154 BFGS: 597 14:57:19 -42.355789 0.166536 BFGS: 598 14:57:19 -42.356078 0.038475 BFGS: 599 14:57:19 -42.356282 0.067679 BFGS: 600 14:57:19 -42.356380 0.055798 BFGS: 601 14:57:19 -42.356528 0.046820 BFGS: 602 14:57:19 -42.356599 0.033836 BFGS: 603 14:57:19 -42.356659 0.062114 BFGS: 604 14:57:19 -42.356707 0.044486 BFGS: 605 14:57:20 -42.356806 0.040871 BFGS: 606 14:57:20 -42.356843 0.027338 BFGS: 607 14:57:20 -42.356889 0.018710 BFGS: 608 14:57:20 -42.356929 0.019482 BFGS: 609 14:57:20 -42.356948 0.015622 BFGS: 610 14:57:20 -42.356959 0.007755 BFGS: 611 14:57:20 -42.356965 0.004737 BFGS: 612 14:57:20 -42.356967 0.003439 BFGS: 613 14:57:20 -42.356968 0.003743 BFGS: 614 14:57:20 -42.356968 0.003762 BFGS: 615 14:57:21 -42.356968 0.003616 BFGS: 616 14:57:21 -42.356969 0.003330 BFGS: 617 14:57:21 -42.356969 0.002998 BFGS: 618 14:57:21 -42.356970 0.002606 BFGS: 619 14:57:21 -42.356972 0.002428 BFGS: 620 14:57:21 -42.356975 0.003133 BFGS: 621 14:57:21 -42.356980 0.004574 BFGS: 622 14:57:21 -42.356987 0.005848 BFGS: 623 14:57:21 -42.356993 0.005446 BFGS: 624 14:57:21 -42.356998 0.003846 BFGS: 625 14:57:21 -42.357003 0.003602 BFGS: 626 14:57:21 -42.357008 0.005470 BFGS: 627 14:57:21 -42.357013 0.005109 BFGS: 628 14:57:21 -42.357016 0.005125 BFGS: 629 14:57:21 -42.357017 0.004425 BFGS: 630 14:57:21 -42.357017 0.003634 BFGS: 631 14:57:21 -42.357017 0.002802 BFGS: 632 14:57:21 -42.357017 0.001594 BFGS: 633 14:57:21 -42.357017 0.000918 BFGS: 634 14:57:21 -42.357017 0.000363 BFGS: 635 14:57:21 -42.357017 0.000560 BFGS: 636 14:57:21 -42.357017 0.000190 BFGS: 637 14:57:21 -42.357017 0.000032 BFGS: 638 14:57:21 -42.357017 0.000003 BFGS: 639 14:57:21 -42.357017 0.000004 BFGS: 640 14:57:22 -42.357017 0.000000 BFGS: 641 14:57:22 -42.357017 0.000000 BFGS: 642 14:57:22 -42.357017 0.000000 BFGS: 643 14:57:22 -42.357017 0.000000 BFGS: 644 14:57:22 -42.357017 0.000000 Minimization converged after 644 steps. Maximum force component: 1.0483736183131866e-09 eV/Angstrom Maximum stress component: 1.468808449859417e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.22878111 0.90522651 0.35147796] [0.77121889 0.40522651 0.64852204] [0.15935977 0.22378488 0.83346128] [0.84064023 0.72378488 0.16653872] [0.65935977 0.22378488 0.33346128] [0.34064023 0.72378488 0.66653872] [0.27121889 0.40522651 0.14852204] [0.72878111 0.90522651 0.85147796] [0.30402148 0.24598861 0.00822849] [0.69597852 0.74598861 0.99177151] [0.80402148 0.24598861 0.50822849] [0.19597852 0.74598861 0.49177151]] cellpar = Cell([[4.449881351450492, -5.77782386698449e-17, 3.4454009306843143], [8.811393099659328e-18, 5.444825263238819, 1.393081577848233e-16], [-2.320647915118339, 7.855799226072848e-17, 2.819286409194067]]) forces = [[-4.47810604e-10 -1.04837362e-09 5.27563204e-10] [ 4.47810604e-10 -1.04837362e-09 -5.27563204e-10] [-2.12963535e-10 1.68941435e-10 2.97554725e-10] [ 2.12963535e-10 1.68941435e-10 -2.97554725e-10] [-2.31249956e-11 4.23891627e-10 9.25064144e-10] [ 2.31249956e-11 4.23891627e-10 -9.25064144e-10] [-3.34390024e-11 -2.43809745e-10 -3.97379893e-10] [ 3.34390024e-11 -2.43809745e-10 3.97379893e-10] [ 3.27167046e-10 3.80692663e-11 4.45101001e-10] [-3.27167046e-10 3.80692663e-11 -4.45101001e-10] [-6.21991309e-10 6.61283747e-10 -4.91531268e-10] [ 6.21991309e-10 6.61283747e-10 4.91531268e-10]] stress = [ 9.39767783e-12 1.46880845e-11 5.25257522e-12 1.37661819e-29 -6.19373032e-12 1.53370305e-29] energy per atom = -3.500923520429945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_mP6_4_2a_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.