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 13:57:58 -39.802896 7.776617 BFGS: 1 13:57:58 -40.638313 1.583547 BFGS: 2 13:57:58 -40.772048 1.039939 BFGS: 3 13:57:58 -40.862839 0.945828 BFGS: 4 13:57:58 -40.960719 0.741564 BFGS: 5 13:57:58 -41.042533 0.387842 BFGS: 6 13:57:58 -41.079067 0.602561 BFGS: 7 13:57:58 -41.091901 0.594852 BFGS: 8 13:57:58 -41.137582 0.511667 BFGS: 9 13:57:58 -41.174448 0.454113 BFGS: 10 13:57:58 -41.196412 0.638316 BFGS: 11 13:57:58 -41.223147 1.153277 BFGS: 12 13:57:58 -41.258397 1.476696 BFGS: 13 13:57:59 -41.297785 1.676328 BFGS: 14 13:57:59 -41.338825 1.805981 BFGS: 15 13:57:59 -41.380458 1.884532 BFGS: 16 13:57:59 -41.422057 1.930040 BFGS: 17 13:57:59 -41.463440 1.946844 BFGS: 18 13:57:59 -41.504427 1.943208 BFGS: 19 13:57:59 -41.544733 1.919479 BFGS: 20 13:57:59 -41.583942 1.881377 BFGS: 21 13:57:59 -41.622249 1.832262 BFGS: 22 13:57:59 -41.659441 1.764596 BFGS: 23 13:57:59 -41.695119 1.693847 BFGS: 24 13:57:59 -41.729346 1.602293 BFGS: 25 13:57:59 -41.761489 1.518228 BFGS: 26 13:57:59 -41.792065 1.402085 BFGS: 27 13:57:59 -41.820166 1.316386 BFGS: 28 13:57:59 -41.846792 1.163425 BFGS: 29 13:57:59 -41.870213 1.102357 BFGS: 30 13:57:59 -41.892722 0.891854 BFGS: 31 13:57:59 -41.911367 0.859592 BFGS: 32 13:57:59 -41.929098 0.654805 BFGS: 33 13:57:59 -41.943578 0.581262 BFGS: 34 13:57:59 -41.956428 0.427391 BFGS: 35 13:57:59 -41.966879 0.330836 BFGS: 36 13:57:59 -41.975593 0.210297 BFGS: 37 13:57:59 -41.982453 0.178931 BFGS: 38 13:57:59 -41.987929 0.178305 BFGS: 39 13:57:59 -41.992077 0.182924 BFGS: 40 13:57:59 -41.995338 0.157545 BFGS: 41 13:57:59 -41.997908 0.152320 BFGS: 42 13:57:59 -42.000419 0.177916 BFGS: 43 13:57:59 -42.003364 0.235239 BFGS: 44 13:57:59 -42.008690 0.351951 BFGS: 45 13:57:59 -42.023466 0.486791 BFGS: 46 13:57:59 -42.039029 0.556028 BFGS: 47 13:57:59 -42.051452 0.596686 BFGS: 48 13:57:59 -42.061183 1.069518 BFGS: 49 13:57:59 -42.074032 0.515801 BFGS: 50 13:57:59 -42.079560 0.330882 BFGS: 51 13:57:59 -42.082890 0.239101 BFGS: 52 13:57:59 -42.086107 0.244619 BFGS: 53 13:58:00 -42.090021 0.253142 BFGS: 54 13:58:00 -42.094869 0.531989 BFGS: 55 13:58:00 -42.104806 0.271510 BFGS: 56 13:58:00 -42.106686 0.433478 BFGS: 57 13:58:00 -42.105838 0.594243 BFGS: 58 13:58:00 -42.109375 0.139417 BFGS: 59 13:58:00 -42.109951 0.071028 BFGS: 60 13:58:00 -42.110859 0.098686 BFGS: 61 13:58:00 -42.112133 0.130431 BFGS: 62 13:58:00 -42.113440 0.148755 BFGS: 63 13:58:00 -42.115091 0.254633 BFGS: 64 13:58:00 -42.117035 0.122629 BFGS: 65 13:58:00 -42.118837 0.430233 BFGS: 66 13:58:00 -42.120615 0.159864 BFGS: 67 13:58:00 -42.122304 0.086577 BFGS: 68 13:58:00 -42.122697 0.121028 BFGS: 69 13:58:00 -42.122798 0.061355 BFGS: 70 13:58:00 -42.122828 0.024766 BFGS: 71 13:58:00 -42.122863 0.021884 BFGS: 72 13:58:00 -42.122985 0.062570 BFGS: 73 13:58:00 -42.123156 0.095570 BFGS: 74 13:58:00 -42.123349 0.085144 BFGS: 75 13:58:00 -42.123427 0.031737 BFGS: 76 13:58:01 -42.123442 0.012643 BFGS: 77 13:58:01 -42.123461 0.016499 BFGS: 78 13:58:01 -42.123497 0.040011 BFGS: 79 13:58:01 -42.123575 0.066338 BFGS: 80 13:58:01 -42.123718 0.081808 BFGS: 81 13:58:01 -42.123895 0.062451 BFGS: 82 13:58:01 -42.124024 0.019868 BFGS: 83 13:58:01 -42.124068 0.022367 BFGS: 84 13:58:01 -42.124088 0.027738 BFGS: 85 13:58:01 -42.124114 0.031075 BFGS: 86 13:58:01 -42.124164 0.033244 BFGS: 87 13:58:01 -42.124268 0.042094 BFGS: 88 13:58:01 -42.124356 0.053705 BFGS: 89 13:58:01 -42.124417 0.038455 BFGS: 90 13:58:01 -42.124469 0.024480 BFGS: 91 13:58:01 -42.124487 0.015738 BFGS: 92 13:58:01 -42.124498 0.014538 BFGS: 93 13:58:01 -42.124527 0.015117 BFGS: 94 13:58:01 -42.124577 0.021966 BFGS: 95 13:58:01 -42.124707 0.044461 BFGS: 96 13:58:01 -42.124988 0.073898 BFGS: 97 13:58:01 -42.125532 0.107979 BFGS: 98 13:58:01 -42.126092 0.119695 BFGS: 99 13:58:01 -42.126685 0.113023 BFGS: 100 13:58:01 -42.127245 0.085249 BFGS: 101 13:58:01 -42.127662 0.049209 BFGS: 102 13:58:01 -42.127810 0.063306 BFGS: 103 13:58:01 -42.127775 0.150612 BFGS: 104 13:58:01 -42.128088 0.059558 BFGS: 105 13:58:01 -42.128296 0.047928 BFGS: 106 13:58:01 -42.128770 0.114447 BFGS: 107 13:58:01 -42.129495 0.110434 BFGS: 108 13:58:01 -42.130350 0.127230 BFGS: 109 13:58:01 -42.131089 0.140681 BFGS: 110 13:58:01 -42.131990 0.158891 BFGS: 111 13:58:01 -42.132716 0.165604 BFGS: 112 13:58:01 -42.133567 0.169313 BFGS: 113 13:58:01 -42.134315 0.178291 BFGS: 114 13:58:01 -42.135082 0.177397 BFGS: 115 13:58:01 -42.135834 0.182061 BFGS: 116 13:58:01 -42.136548 0.179866 BFGS: 117 13:58:01 -42.137274 0.183880 BFGS: 118 13:58:01 -42.137938 0.180804 BFGS: 119 13:58:01 -42.138643 0.184911 BFGS: 120 13:58:01 -42.139271 0.183306 BFGS: 121 13:58:01 -42.139941 0.184413 BFGS: 122 13:58:01 -42.140558 0.185915 BFGS: 123 13:58:01 -42.141201 0.182792 BFGS: 124 13:58:01 -42.141806 0.188287 BFGS: 125 13:58:01 -42.142423 0.179695 BFGS: 126 13:58:01 -42.143022 0.187136 BFGS: 127 13:58:01 -42.143607 0.177245 BFGS: 128 13:58:02 -42.144191 0.181093 BFGS: 129 13:58:02 -42.144746 0.169859 BFGS: 130 13:58:02 -42.145303 0.171442 BFGS: 131 13:58:02 -42.145816 0.156450 BFGS: 132 13:58:02 -42.146330 0.154991 BFGS: 133 13:58:02 -42.146786 0.145176 BFGS: 134 13:58:02 -42.147245 0.120655 BFGS: 135 13:58:02 -42.147626 0.142413 BFGS: 136 13:58:02 -42.148052 0.124982 BFGS: 137 13:58:02 -42.148371 0.120439 BFGS: 138 13:58:02 -42.148771 0.146465 BFGS: 139 13:58:02 -42.149180 0.086951 BFGS: 140 13:58:02 -42.149524 0.097403 BFGS: 141 13:58:02 -42.149788 0.081327 BFGS: 142 13:58:02 -42.150155 0.067103 BFGS: 143 13:58:02 -42.150653 0.067460 BFGS: 144 13:58:02 -42.151128 0.076019 BFGS: 145 13:58:02 -42.151613 0.053827 BFGS: 146 13:58:02 -42.152091 0.053296 BFGS: 147 13:58:02 -42.152468 0.072595 BFGS: 148 13:58:02 -42.152747 0.136389 BFGS: 149 13:58:02 -42.153239 0.062988 BFGS: 150 13:58:02 -42.153586 0.052883 BFGS: 151 13:58:02 -42.153980 0.049848 BFGS: 152 13:58:02 -42.154189 0.069907 BFGS: 153 13:58:02 -42.154385 0.073318 BFGS: 154 13:58:02 -42.154574 0.052920 BFGS: 155 13:58:02 -42.154681 0.034906 BFGS: 156 13:58:02 -42.154730 0.030031 BFGS: 157 13:58:02 -42.154763 0.021701 BFGS: 158 13:58:02 -42.154827 0.027963 BFGS: 159 13:58:02 -42.154928 0.056582 BFGS: 160 13:58:02 -42.155069 0.050035 BFGS: 161 13:58:02 -42.155234 0.096672 BFGS: 162 13:58:02 -42.155425 0.068037 BFGS: 163 13:58:02 -42.155749 0.069377 BFGS: 164 13:58:02 -42.156021 0.025023 BFGS: 165 13:58:02 -42.156191 0.033737 BFGS: 166 13:58:02 -42.156314 0.046789 BFGS: 167 13:58:02 -42.156382 0.020700 BFGS: 168 13:58:02 -42.156416 0.012287 BFGS: 169 13:58:02 -42.156430 0.015193 BFGS: 170 13:58:02 -42.156447 0.017037 BFGS: 171 13:58:03 -42.156481 0.019863 BFGS: 172 13:58:03 -42.156555 0.027767 BFGS: 173 13:58:03 -42.156705 0.041752 BFGS: 174 13:58:03 -42.156944 0.056215 BFGS: 175 13:58:03 -42.157148 0.061574 BFGS: 176 13:58:03 -42.157261 0.045156 BFGS: 177 13:58:03 -42.157313 0.033614 BFGS: 178 13:58:03 -42.157337 0.024723 BFGS: 179 13:58:03 -42.157381 0.023396 BFGS: 180 13:58:03 -42.157468 0.052137 BFGS: 181 13:58:03 -42.157664 0.065803 BFGS: 182 13:58:03 -42.157998 0.093005 BFGS: 183 13:58:03 -42.158330 0.086335 BFGS: 184 13:58:03 -42.158699 0.110777 BFGS: 185 13:58:03 -42.159035 0.087364 BFGS: 186 13:58:03 -42.159434 0.095394 BFGS: 187 13:58:03 -42.159827 0.091711 BFGS: 188 13:58:03 -42.160270 0.091091 BFGS: 189 13:58:03 -42.160670 0.085001 BFGS: 190 13:58:03 -42.161125 0.089559 BFGS: 191 13:58:03 -42.161450 0.057964 BFGS: 192 13:58:03 -42.161780 0.091347 BFGS: 193 13:58:03 -42.161779 0.100116 BFGS: 194 13:58:03 -42.162046 0.069018 BFGS: 195 13:58:03 -42.162192 0.079418 BFGS: 196 13:58:03 -42.162405 0.034915 BFGS: 197 13:58:03 -42.162513 0.057922 BFGS: 198 13:58:03 -42.162618 0.050606 BFGS: 199 13:58:03 -42.162751 0.031559 BFGS: 200 13:58:03 -42.162895 0.062374 BFGS: 201 13:58:03 -42.163076 0.053909 BFGS: 202 13:58:03 -42.163398 0.060973 BFGS: 203 13:58:03 -42.163832 0.053834 BFGS: 204 13:58:03 -42.164346 0.053721 BFGS: 205 13:58:03 -42.165039 0.062645 BFGS: 206 13:58:03 -42.165677 0.042550 BFGS: 207 13:58:03 -42.166501 0.062442 BFGS: 208 13:58:03 -42.167270 0.051653 BFGS: 209 13:58:03 -42.168102 0.056155 BFGS: 210 13:58:03 -42.168858 0.051064 BFGS: 211 13:58:03 -42.169670 0.049376 BFGS: 212 13:58:03 -42.170353 0.051554 BFGS: 213 13:58:03 -42.171112 0.040766 BFGS: 214 13:58:03 -42.171728 0.052020 BFGS: 215 13:58:03 -42.172364 0.038891 BFGS: 216 13:58:03 -42.172931 0.052518 BFGS: 217 13:58:03 -42.173439 0.038501 BFGS: 218 13:58:03 -42.173938 0.049489 BFGS: 219 13:58:03 -42.174330 0.043416 BFGS: 220 13:58:04 -42.174733 0.042029 BFGS: 221 13:58:04 -42.175028 0.045005 BFGS: 222 13:58:04 -42.175323 0.038639 BFGS: 223 13:58:04 -42.175550 0.044625 BFGS: 224 13:58:04 -42.175751 0.035247 BFGS: 225 13:58:04 -42.175924 0.044247 BFGS: 226 13:58:04 -42.176055 0.030689 BFGS: 227 13:58:04 -42.176185 0.035471 BFGS: 228 13:58:04 -42.176283 0.031373 BFGS: 229 13:58:04 -42.176378 0.026717 BFGS: 230 13:58:04 -42.176462 0.025537 BFGS: 231 13:58:04 -42.176548 0.022235 BFGS: 232 13:58:04 -42.176632 0.018756 BFGS: 233 13:58:04 -42.176719 0.022509 BFGS: 234 13:58:04 -42.176806 0.028679 BFGS: 235 13:58:04 -42.176898 0.034786 BFGS: 236 13:58:04 -42.176921 0.069107 BFGS: 237 13:58:04 -42.177021 0.077782 BFGS: 238 13:58:04 -42.177126 0.082735 BFGS: 239 13:58:04 -42.177231 0.085696 BFGS: 240 13:58:04 -42.177333 0.096775 BFGS: 241 13:58:04 -42.177438 0.105346 BFGS: 242 13:58:04 -42.177543 0.112923 BFGS: 243 13:58:04 -42.177655 0.120017 BFGS: 244 13:58:04 -42.177795 0.112645 BFGS: 245 13:58:04 -42.177943 0.115944 BFGS: 246 13:58:04 -42.178081 0.125524 BFGS: 247 13:58:04 -42.178221 0.133330 BFGS: 248 13:58:04 -42.178364 0.143601 BFGS: 249 13:58:04 -42.178510 0.152412 BFGS: 250 13:58:04 -42.178661 0.162351 BFGS: 251 13:58:04 -42.178818 0.171192 BFGS: 252 13:58:04 -42.178983 0.180752 BFGS: 253 13:58:04 -42.179154 0.189296 BFGS: 254 13:58:04 -42.179335 0.198476 BFGS: 255 13:58:04 -42.179524 0.206459 BFGS: 256 13:58:04 -42.179724 0.215207 BFGS: 257 13:58:04 -42.179936 0.222263 BFGS: 258 13:58:04 -42.180165 0.230658 BFGS: 259 13:58:04 -42.180408 0.235903 BFGS: 260 13:58:04 -42.180679 0.244083 BFGS: 261 13:58:04 -42.180965 0.246864 BFGS: 262 13:58:04 -42.181293 0.253667 BFGS: 263 13:58:04 -42.181615 0.256064 BFGS: 264 13:58:04 -42.181997 0.255646 BFGS: 265 13:58:05 -42.182437 0.263468 BFGS: 266 13:58:05 -42.182905 0.252638 BFGS: 267 13:58:05 -42.183460 0.259392 BFGS: 268 13:58:05 -42.184048 0.249335 BFGS: 269 13:58:05 -42.184751 0.244976 BFGS: 270 13:58:05 -42.185450 0.231797 BFGS: 271 13:58:05 -42.186293 0.219471 BFGS: 272 13:58:05 -42.187051 0.202606 BFGS: 273 13:58:05 -42.188030 0.183768 BFGS: 274 13:58:05 -42.189059 0.167158 BFGS: 275 13:58:05 -42.190386 0.167444 BFGS: 276 13:58:05 -42.191485 0.154469 BFGS: 277 13:58:05 -42.192587 0.145209 BFGS: 278 13:58:05 -42.193855 0.104135 BFGS: 279 13:58:05 -42.194669 0.105781 BFGS: 280 13:58:05 -42.195491 0.124094 BFGS: 281 13:58:05 -42.195912 0.153815 BFGS: 282 13:58:05 -42.196304 0.146227 BFGS: 283 13:58:05 -42.196858 0.134194 BFGS: 284 13:58:05 -42.197295 0.095889 BFGS: 285 13:58:05 -42.197973 0.109506 BFGS: 286 13:58:05 -42.199409 0.132064 BFGS: 287 13:58:05 -42.201588 0.225716 BFGS: 288 13:58:05 -42.203635 0.174449 BFGS: 289 13:58:05 -42.204998 0.233610 BFGS: 290 13:58:05 -42.206791 0.213939 BFGS: 291 13:58:05 -42.208635 0.196272 BFGS: 292 13:58:05 -42.210259 0.169976 BFGS: 293 13:58:05 -42.212197 0.160547 BFGS: 294 13:58:05 -42.213933 0.134993 BFGS: 295 13:58:05 -42.215645 0.127696 BFGS: 296 13:58:05 -42.217494 0.100581 BFGS: 297 13:58:05 -42.219046 0.126662 BFGS: 298 13:58:05 -42.220692 0.117751 BFGS: 299 13:58:05 -42.222188 0.134535 BFGS: 300 13:58:05 -42.223674 0.112648 BFGS: 301 13:58:05 -42.225059 0.186777 BFGS: 302 13:58:05 -42.226279 0.163962 BFGS: 303 13:58:06 -42.227534 0.187210 BFGS: 304 13:58:06 -42.228699 0.181187 BFGS: 305 13:58:06 -42.229716 0.168707 BFGS: 306 13:58:06 -42.231073 0.223914 BFGS: 307 13:58:06 -42.232143 0.178799 BFGS: 308 13:58:06 -42.233245 0.227778 BFGS: 309 13:58:06 -42.235027 0.216458 BFGS: 310 13:58:06 -42.236663 0.228233 BFGS: 311 13:58:06 -42.238446 0.196834 BFGS: 312 13:58:06 -42.239956 0.243575 BFGS: 313 13:58:06 -42.241637 0.161663 BFGS: 314 13:58:06 -42.242906 0.246865 BFGS: 315 13:58:06 -42.244319 0.227583 BFGS: 316 13:58:06 -42.245632 0.220414 BFGS: 317 13:58:06 -42.246889 0.151674 BFGS: 318 13:58:06 -42.247388 0.303223 BFGS: 319 13:58:06 -42.248410 0.082955 BFGS: 320 13:58:06 -42.249942 0.267373 BFGS: 321 13:58:06 -42.251892 0.265981 BFGS: 322 13:58:06 -42.254403 0.163204 BFGS: 323 13:58:06 -42.256174 0.117413 BFGS: 324 13:58:06 -42.254240 0.719237 BFGS: 325 13:58:06 -42.258137 0.203813 BFGS: 326 13:58:06 -42.258932 0.082946 BFGS: 327 13:58:06 -42.259841 0.113471 BFGS: 328 13:58:06 -42.261022 0.105545 BFGS: 329 13:58:06 -42.262052 0.103495 BFGS: 330 13:58:06 -42.263037 0.145908 BFGS: 331 13:58:06 -42.264145 0.237126 BFGS: 332 13:58:06 -42.265621 0.230961 BFGS: 333 13:58:06 -42.267733 0.180090 BFGS: 334 13:58:06 -42.269001 0.112692 BFGS: 335 13:58:06 -42.268846 0.331929 BFGS: 336 13:58:06 -42.270729 0.080371 BFGS: 337 13:58:06 -42.271275 0.073479 BFGS: 338 13:58:06 -42.272215 0.097028 BFGS: 339 13:58:06 -42.272905 0.072813 BFGS: 340 13:58:06 -42.273617 0.045111 BFGS: 341 13:58:06 -42.274322 0.046096 BFGS: 342 13:58:07 -42.275157 0.052056 BFGS: 343 13:58:07 -42.276157 0.074989 BFGS: 344 13:58:07 -42.277431 0.106607 BFGS: 345 13:58:07 -42.278838 0.107975 BFGS: 346 13:58:07 -42.280210 0.144733 BFGS: 347 13:58:07 -42.281396 0.150592 BFGS: 348 13:58:07 -42.282277 0.106087 BFGS: 349 13:58:07 -42.283103 0.114566 BFGS: 350 13:58:07 -42.283769 0.122556 BFGS: 351 13:58:07 -42.284287 0.128721 BFGS: 352 13:58:07 -42.284812 0.138372 BFGS: 353 13:58:07 -42.285360 0.135448 BFGS: 354 13:58:07 -42.285875 0.123362 BFGS: 355 13:58:07 -42.286354 0.104821 BFGS: 356 13:58:07 -42.286780 0.085381 BFGS: 357 13:58:07 -42.287161 0.079098 BFGS: 358 13:58:07 -42.287526 0.132672 BFGS: 359 13:58:07 -42.287840 0.089858 BFGS: 360 13:58:07 -42.288372 0.114743 BFGS: 361 13:58:07 -42.289983 0.185941 BFGS: 362 13:58:07 -42.291182 0.148352 BFGS: 363 13:58:07 -42.292546 0.176020 BFGS: 364 13:58:07 -42.293427 0.214889 BFGS: 365 13:58:07 -42.294260 0.120294 BFGS: 366 13:58:07 -42.294679 0.069467 BFGS: 367 13:58:07 -42.294868 0.059862 BFGS: 368 13:58:07 -42.295089 0.073560 BFGS: 369 13:58:07 -42.295331 0.087844 BFGS: 370 13:58:07 -42.295678 0.115272 BFGS: 371 13:58:07 -42.296103 0.129241 BFGS: 372 13:58:07 -42.296626 0.147306 BFGS: 373 13:58:07 -42.297243 0.152671 BFGS: 374 13:58:07 -42.298104 0.161401 BFGS: 375 13:58:07 -42.298986 0.195611 BFGS: 376 13:58:08 -42.300094 0.297677 BFGS: 377 13:58:08 -42.301347 0.344117 BFGS: 378 13:58:08 -42.302878 0.139632 BFGS: 379 13:58:08 -42.304013 0.250193 BFGS: 380 13:58:08 -42.304786 0.101737 BFGS: 381 13:58:08 -42.305509 0.145646 BFGS: 382 13:58:08 -42.306600 0.168967 BFGS: 383 13:58:08 -42.307489 0.196730 BFGS: 384 13:58:08 -42.308457 0.092074 BFGS: 385 13:58:08 -42.309008 0.163085 BFGS: 386 13:58:08 -42.309838 0.110713 BFGS: 387 13:58:08 -42.310415 0.115989 BFGS: 388 13:58:08 -42.311042 0.093092 BFGS: 389 13:58:08 -42.311568 0.099033 BFGS: 390 13:58:08 -42.312142 0.104687 BFGS: 391 13:58:08 -42.312636 0.117542 BFGS: 392 13:58:08 -42.313220 0.119521 BFGS: 393 13:58:08 -42.313890 0.126727 BFGS: 394 13:58:08 -42.314637 0.146767 BFGS: 395 13:58:08 -42.315486 0.188543 BFGS: 396 13:58:08 -42.316432 0.236368 BFGS: 397 13:58:08 -42.317447 0.295215 BFGS: 398 13:58:08 -42.318619 0.303993 BFGS: 399 13:58:08 -42.320013 0.400795 BFGS: 400 13:58:08 -42.321646 0.376996 BFGS: 401 13:58:08 -42.323875 0.347032 BFGS: 402 13:58:08 -42.327022 0.399764 BFGS: 403 13:58:08 -42.328597 0.405261 BFGS: 404 13:58:08 -42.330637 0.242804 BFGS: 405 13:58:08 -42.332864 0.347488 BFGS: 406 13:58:08 -42.335091 0.342905 BFGS: 407 13:58:09 -42.336789 0.306216 BFGS: 408 13:58:09 -42.338351 0.253283 BFGS: 409 13:58:09 -42.339195 0.404415 BFGS: 410 13:58:09 -42.339938 0.192161 BFGS: 411 13:58:09 -42.341405 0.142519 BFGS: 412 13:58:09 -42.342761 0.295282 BFGS: 413 13:58:09 -42.343577 0.273513 BFGS: 414 13:58:09 -42.345084 0.380529 BFGS: 415 13:58:09 -42.347099 0.298301 BFGS: 416 13:58:09 -42.349131 0.404276 BFGS: 417 13:58:09 -42.350969 0.261665 BFGS: 418 13:58:09 -42.352143 0.315535 BFGS: 419 13:58:09 -42.353325 0.284092 BFGS: 420 13:58:09 -42.354511 0.253342 BFGS: 421 13:58:09 -42.355598 0.241499 BFGS: 422 13:58:09 -42.356816 0.182700 BFGS: 423 13:58:09 -42.357723 0.262338 BFGS: 424 13:58:09 -42.358959 0.184012 BFGS: 425 13:58:09 -42.360038 0.202044 BFGS: 426 13:58:09 -42.361511 0.082656 BFGS: 427 13:58:09 -42.362219 0.183673 BFGS: 428 13:58:09 -42.363036 0.106829 BFGS: 429 13:58:09 -42.363540 0.151140 BFGS: 430 13:58:09 -42.364165 0.038247 BFGS: 431 13:58:09 -42.364569 0.056056 BFGS: 432 13:58:09 -42.364900 0.089004 BFGS: 433 13:58:09 -42.365072 0.078092 BFGS: 434 13:58:09 -42.365573 0.101249 BFGS: 435 13:58:09 -42.366285 0.110076 BFGS: 436 13:58:09 -42.366952 0.116224 BFGS: 437 13:58:10 -42.367601 0.122937 BFGS: 438 13:58:10 -42.368310 0.109308 BFGS: 439 13:58:10 -42.368947 0.169055 BFGS: 440 13:58:10 -42.369743 0.139627 BFGS: 441 13:58:10 -42.370588 0.183225 BFGS: 442 13:58:10 -42.371682 0.146675 BFGS: 443 13:58:10 -42.372847 0.190686 BFGS: 444 13:58:10 -42.374252 0.140331 BFGS: 445 13:58:10 -42.375119 0.160032 BFGS: 446 13:58:10 -42.375922 0.111773 BFGS: 447 13:58:10 -42.376505 0.098155 BFGS: 448 13:58:10 -42.376898 0.037426 BFGS: 449 13:58:10 -42.377162 0.046877 BFGS: 450 13:58:10 -42.377422 0.083657 BFGS: 451 13:58:10 -42.377691 0.049496 BFGS: 452 13:58:10 -42.377776 0.026600 BFGS: 453 13:58:10 -42.377812 0.024161 BFGS: 454 13:58:10 -42.377868 0.034485 BFGS: 455 13:58:10 -42.377936 0.037155 BFGS: 456 13:58:10 -42.377983 0.043914 BFGS: 457 13:58:10 -42.378022 0.055818 BFGS: 458 13:58:10 -42.378066 0.058517 BFGS: 459 13:58:10 -42.378161 0.062743 BFGS: 460 13:58:10 -42.378361 0.078661 BFGS: 461 13:58:10 -42.378642 0.085859 BFGS: 462 13:58:10 -42.379470 0.227566 BFGS: 463 13:58:10 -42.380040 0.271432 BFGS: 464 13:58:10 -42.380790 0.088647 BFGS: 465 13:58:10 -42.381515 0.093311 BFGS: 466 13:58:10 -42.381835 0.160223 BFGS: 467 13:58:11 -42.382061 0.105683 BFGS: 468 13:58:11 -42.382168 0.113808 BFGS: 469 13:58:11 -42.382313 0.094073 BFGS: 470 13:58:11 -42.382494 0.094660 BFGS: 471 13:58:11 -42.382731 0.082052 BFGS: 472 13:58:11 -42.382906 0.038976 BFGS: 473 13:58:11 -42.383005 0.033531 BFGS: 474 13:58:11 -42.383080 0.057668 BFGS: 475 13:58:11 -42.383167 0.044145 BFGS: 476 13:58:11 -42.383327 0.059594 BFGS: 477 13:58:11 -42.383670 0.066622 BFGS: 478 13:58:11 -42.383981 0.051683 BFGS: 479 13:58:11 -42.384131 0.063970 BFGS: 480 13:58:11 -42.384268 0.041091 BFGS: 481 13:58:11 -42.384321 0.028062 BFGS: 482 13:58:11 -42.384379 0.033931 BFGS: 483 13:58:11 -42.384462 0.034948 BFGS: 484 13:58:11 -42.384628 0.052584 BFGS: 485 13:58:11 -42.384929 0.052995 BFGS: 486 13:58:11 -42.385380 0.097523 BFGS: 487 13:58:11 -42.385918 0.137459 BFGS: 488 13:58:11 -42.386845 0.139692 BFGS: 489 13:58:11 -42.387606 0.147791 BFGS: 490 13:58:11 -42.387655 0.190916 BFGS: 491 13:58:11 -42.388294 0.140937 BFGS: 492 13:58:11 -42.388338 0.083351 BFGS: 493 13:58:12 -42.388502 0.032672 BFGS: 494 13:58:12 -42.388535 0.044421 BFGS: 495 13:58:12 -42.388578 0.036661 BFGS: 496 13:58:12 -42.388598 0.014277 BFGS: 497 13:58:12 -42.388606 0.009114 BFGS: 498 13:58:12 -42.388607 0.008637 BFGS: 499 13:58:12 -42.388609 0.008137 BFGS: 500 13:58:12 -42.388612 0.006103 BFGS: 501 13:58:12 -42.388616 0.006293 BFGS: 502 13:58:12 -42.388619 0.006694 BFGS: 503 13:58:12 -42.388620 0.007492 BFGS: 504 13:58:12 -42.388622 0.008144 BFGS: 505 13:58:12 -42.388626 0.009657 BFGS: 506 13:58:12 -42.388633 0.011726 BFGS: 507 13:58:12 -42.388649 0.015545 BFGS: 508 13:58:12 -42.388685 0.022418 BFGS: 509 13:58:12 -42.388764 0.031732 BFGS: 510 13:58:12 -42.388894 0.051727 BFGS: 511 13:58:12 -42.389038 0.067823 BFGS: 512 13:58:12 -42.389193 0.013601 BFGS: 513 13:58:12 -42.389196 0.039866 BFGS: 514 13:58:12 -42.389205 0.047148 BFGS: 515 13:58:12 -42.389219 0.026979 BFGS: 516 13:58:12 -42.389227 0.007821 BFGS: 517 13:58:12 -42.389227 0.006033 BFGS: 518 13:58:13 -42.389227 0.004832 BFGS: 519 13:58:13 -42.389228 0.004037 BFGS: 520 13:58:13 -42.389228 0.004036 BFGS: 521 13:58:13 -42.389228 0.004130 BFGS: 522 13:58:13 -42.389228 0.004934 BFGS: 523 13:58:13 -42.389228 0.005044 BFGS: 524 13:58:14 -42.389228 0.005367 BFGS: 525 13:58:14 -42.389228 0.005754 BFGS: 526 13:58:14 -42.389228 0.006616 BFGS: 527 13:58:14 -42.389229 0.008019 BFGS: 528 13:58:14 -42.389230 0.010157 BFGS: 529 13:58:14 -42.389232 0.012817 BFGS: 530 13:58:14 -42.389236 0.015755 BFGS: 531 13:58:14 -42.389243 0.020712 BFGS: 532 13:58:15 -42.389260 0.028844 BFGS: 533 13:58:15 -42.389295 0.036861 BFGS: 534 13:58:15 -42.389343 0.041375 BFGS: 535 13:58:15 -42.389395 0.042714 BFGS: 536 13:58:15 -42.389450 0.041106 BFGS: 537 13:58:15 -42.389505 0.035852 BFGS: 538 13:58:15 -42.389554 0.024416 BFGS: 539 13:58:15 -42.389580 0.005570 BFGS: 540 13:58:15 -42.389582 0.004677 BFGS: 541 13:58:15 -42.389582 0.001812 BFGS: 542 13:58:15 -42.389582 0.000549 BFGS: 543 13:58:15 -42.389582 0.000239 BFGS: 544 13:58:15 -42.389582 0.000042 BFGS: 545 13:58:16 -42.389582 0.000018 BFGS: 546 13:58:16 -42.389582 0.000002 BFGS: 547 13:58:16 -42.389582 0.000002 BFGS: 548 13:58:16 -42.389582 0.000001 BFGS: 549 13:58:16 -42.389582 0.000001 BFGS: 550 13:58:16 -42.389582 0.000000 BFGS: 551 13:58:16 -42.389582 0.000000 BFGS: 552 13:58:16 -42.389582 0.000000 BFGS: 553 13:58:16 -42.389582 0.000000 Minimization converged after 553 steps. Maximum force component: 4.578165230786425e-09 eV/Angstrom Maximum stress component: 1.1160845721912061e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.88934111 0.90454514 0.36044554] [0.11065889 0.40454514 0.63955446] [0.42334958 0.24464415 0.10065634] [0.57665042 0.74464415 0.89934366] [0.92334958 0.24464415 0.89934366] [0.07665042 0.74464415 0.10065634] [0.61065889 0.40454514 0.36044554] [0.38934111 0.90454514 0.63955446] [0.57772283 0.22581071 0.25550758] [0.42227717 0.72581071 0.74449242] [0.07772283 0.22581071 0.74449242] [0.92227717 0.72581071 0.25550758]] cellpar = Cell([[5.291903751474392, 9.44507081435629e-18, 1.69674800167136], [4.9709152476294726e-17, 5.24474262303744, 1.1551385440677226e-16], [-1.0938040844575607, 1.3308829446701815e-17, 3.411411669397876]]) forces = [[ 3.55093406e-09 -2.25975804e-09 -1.55002891e-09] [-3.55093406e-09 -2.25975804e-09 1.55002891e-09] [-1.30774752e-09 -1.57790409e-09 -1.55846265e-09] [ 1.30774752e-09 -1.57790409e-09 1.55846265e-09] [ 4.57816523e-09 2.21882817e-09 -1.90139741e-09] [-4.57816523e-09 2.21882817e-09 1.90139741e-09] [ 1.26663433e-09 2.22163744e-09 2.07713079e-09] [-1.26663433e-09 2.22163744e-09 -2.07713079e-09] [-2.87054628e-10 -4.50996787e-10 -5.74101403e-10] [ 2.87054628e-10 -4.50996787e-10 5.74101403e-10] [-8.74157591e-10 -1.51806190e-10 3.13530618e-10] [ 8.74157591e-10 -1.51806190e-10 -3.13530618e-10]] stress = [ 1.11608457e-10 2.99491565e-11 -2.73781215e-11 -5.82324215e-27 -7.61744311e-11 -6.17543142e-28] energy per atom = -3.5036372310538346 =============================================== 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_oP12_29_2a_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.