element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 17:38:28 -165.100197 39.039113 BFGS: 1 17:38:29 -185.680999 10.111901 BFGS: 2 17:38:31 -187.521868 13.255200 BFGS: 3 17:38:32 -187.493297 7.405281 BFGS: 4 17:38:32 -188.383725 3.846653 BFGS: 5 17:38:32 -188.989825 5.391901 BFGS: 6 17:38:33 -189.484426 3.172938 BFGS: 7 17:38:33 -187.123118 16.899008 BFGS: 8 17:38:34 -189.672619 2.951798 BFGS: 9 17:38:34 -187.168087 13.917485 BFGS: 10 17:38:35 -189.858994 1.038946 BFGS: 11 17:38:35 -189.905634 0.701934 BFGS: 12 17:38:35 -189.937670 0.489502 BFGS: 13 17:38:35 -189.957010 0.826669 BFGS: 14 17:38:35 -189.945720 0.856414 BFGS: 15 17:38:35 -189.957559 0.179631 BFGS: 16 17:38:35 -189.960938 0.164384 BFGS: 17 17:38:35 -189.970370 0.965364 BFGS: 18 17:38:35 -189.977457 0.536844 BFGS: 19 17:38:35 -189.971315 0.210262 BFGS: 20 17:38:36 -189.975919 0.225414 BFGS: 21 17:38:36 -190.000201 0.275368 BFGS: 22 17:38:37 -190.020285 0.584051 BFGS: 23 17:38:38 -190.043047 0.452530 BFGS: 24 17:38:39 -190.072252 0.331250 BFGS: 25 17:38:39 -190.091105 0.714731 BFGS: 26 17:38:40 -190.109810 0.646328 BFGS: 27 17:38:40 -190.103855 0.517512 BFGS: 28 17:38:41 -190.108639 0.213226 BFGS: 29 17:38:41 -190.110074 0.123208 BFGS: 30 17:38:42 -190.111497 0.128188 BFGS: 31 17:38:43 -190.118162 0.775002 BFGS: 32 17:38:43 -190.117981 0.423705 BFGS: 33 17:38:44 -190.113845 0.243084 BFGS: 34 17:38:45 -190.115626 0.249716 BFGS: 35 17:38:45 -190.129692 0.745694 BFGS: 36 17:38:45 -190.136810 0.556122 BFGS: 37 17:38:46 -190.127550 0.245698 BFGS: 38 17:38:47 -190.131899 0.169762 BFGS: 39 17:38:47 -190.145659 0.538858 BFGS: 40 17:38:47 -190.136994 0.088629 BFGS: 41 17:38:47 -190.137797 0.082495 BFGS: 42 17:38:48 -190.143114 0.404368 BFGS: 43 17:38:48 -190.139239 0.088979 BFGS: 44 17:38:48 -190.143282 0.390433 BFGS: 45 17:38:49 -190.141305 0.224023 BFGS: 46 17:38:49 -190.146395 0.322812 BFGS: 47 17:38:50 -190.145381 0.215713 BFGS: 48 17:38:50 -190.147834 0.121117 BFGS: 49 17:38:50 -190.157603 0.535037 BFGS: 50 17:38:51 -190.162265 0.635644 BFGS: 51 17:38:51 -190.166327 0.720138 BFGS: 52 17:38:51 -190.167807 0.312865 BFGS: 53 17:38:52 -190.176761 0.764540 BFGS: 54 17:38:52 -190.178054 0.352382 BFGS: 55 17:38:53 -190.183366 0.357860 BFGS: 56 17:38:53 -190.192139 0.771613 BFGS: 57 17:38:54 -190.198886 0.749069 BFGS: 58 17:38:54 -190.204209 0.720609 BFGS: 59 17:38:55 -190.212488 0.681739 BFGS: 60 17:38:56 -190.218253 0.645479 BFGS: 61 17:38:56 -190.222717 0.561876 BFGS: 62 17:38:57 -190.225911 0.535317 BFGS: 63 17:38:57 -190.227648 0.498792 BFGS: 64 17:38:58 -190.228623 0.495349 BFGS: 65 17:38:58 -190.224366 0.367063 BFGS: 66 17:38:58 -190.220643 0.162252 BFGS: 67 17:38:58 -190.218870 0.086068 BFGS: 68 17:38:58 -190.222801 0.424821 BFGS: 69 17:38:58 -190.221003 0.096186 BFGS: 70 17:38:59 -190.221231 0.051263 BFGS: 71 17:38:59 -190.219234 0.040858 BFGS: 72 17:38:59 -190.223031 0.393615 BFGS: 73 17:38:59 -190.219059 0.110488 BFGS: 74 17:38:59 -190.221276 0.049677 BFGS: 75 17:38:59 -190.219338 0.045891 BFGS: 76 17:39:00 -190.219411 0.047108 BFGS: 77 17:39:00 -190.221399 0.059438 BFGS: 78 17:39:00 -190.224952 0.418251 BFGS: 79 17:39:00 -190.219067 0.445234 BFGS: 80 17:39:00 -190.219259 0.050444 BFGS: 81 17:39:00 -190.221579 0.050768 BFGS: 82 17:39:00 -190.221365 0.044518 BFGS: 83 17:39:00 -190.219146 0.047711 BFGS: 84 17:39:00 -190.219360 0.043516 BFGS: 85 17:39:00 -190.224963 0.424182 BFGS: 86 17:39:00 -190.221327 0.044632 BFGS: 87 17:39:00 -190.222753 0.401077 BFGS: 88 17:39:00 -190.219373 0.045112 BFGS: 89 17:39:00 -190.228476 0.451292 BFGS: 90 17:39:00 -190.221305 0.045856 BFGS: 91 17:39:01 -190.222639 0.399248 BFGS: 92 17:39:01 -190.219367 0.045374 BFGS: 93 17:39:01 -190.224848 0.385063 BFGS: 94 17:39:01 -190.221315 0.047285 BFGS: 95 17:39:01 -190.222208 0.398892 BFGS: 96 17:39:01 -190.219363 0.045609 BFGS: 97 17:39:01 -190.221047 0.055503 BFGS: 98 17:39:01 -190.221701 0.046932 BFGS: 99 17:39:01 -190.219143 0.049497 BFGS: 100 17:39:01 -190.219439 0.044607 BFGS: 101 17:39:01 -190.224864 0.383899 BFGS: 102 17:39:01 -190.221694 0.048126 BFGS: 103 17:39:01 -190.222377 0.398685 BFGS: 104 17:39:01 -190.219442 0.045121 BFGS: 105 17:39:02 -190.228275 0.446781 BFGS: 106 17:39:02 -190.221676 0.047116 BFGS: 107 17:39:02 -190.218708 0.049183 BFGS: 108 17:39:02 -190.219462 0.044749 BFGS: 109 17:39:02 -190.221016 0.052432 BFGS: 110 17:39:02 -190.221686 0.047252 BFGS: 111 17:39:02 -190.222413 0.393636 BFGS: 112 17:39:02 -190.219480 0.045209 BFGS: 113 17:39:03 -190.224309 0.382949 BFGS: 114 17:39:03 -190.221745 0.047666 BFGS: 115 17:39:03 -190.219454 0.046463 BFGS: 116 17:39:03 -190.221437 0.046340 BFGS: 117 17:39:03 -190.219521 0.044813 BFGS: 118 17:39:03 -190.225124 0.385699 BFGS: 119 17:39:03 -190.221459 0.047390 BFGS: 120 17:39:03 -190.223205 0.412928 BFGS: 121 17:39:03 -190.219536 0.046292 BFGS: 122 17:39:04 -190.221480 0.045173 BFGS: 123 17:39:04 -190.221497 0.045161 BFGS: 124 17:39:04 -190.217080 0.051402 BFGS: 125 17:39:04 -190.221200 0.045650 BFGS: 126 17:39:04 -190.219290 0.050413 BFGS: 127 17:39:04 -190.219011 0.044651 BFGS: 128 17:39:04 -190.219210 0.046657 BFGS: 129 17:39:04 -190.224325 0.462731 BFGS: 130 17:39:04 -190.221560 0.047735 BFGS: 131 17:39:04 -190.221253 0.039569 BFGS: 132 17:39:04 -190.218954 0.045269 BFGS: 133 17:39:04 -190.219229 0.045516 BFGS: 134 17:39:04 -190.224291 0.465357 BFGS: 135 17:39:04 -190.221572 0.045075 BFGS: 136 17:39:04 -190.221274 0.037828 BFGS: 137 17:39:04 -190.218953 0.045975 BFGS: 138 17:39:04 -190.219243 0.045154 BFGS: 139 17:39:04 -190.224570 0.463275 BFGS: 140 17:39:04 -190.221595 0.042721 BFGS: 141 17:39:04 -190.221300 0.036983 BFGS: 142 17:39:04 -190.219021 0.046393 BFGS: 143 17:39:04 -190.219267 0.045014 BFGS: 144 17:39:04 -190.224680 0.461825 BFGS: 145 17:39:04 -190.221616 0.041202 BFGS: 146 17:39:04 -190.221329 0.036844 BFGS: 147 17:39:05 -190.219138 0.046236 BFGS: 148 17:39:05 -190.219309 0.044876 BFGS: 149 17:39:05 -190.226641 0.460371 BFGS: 150 17:39:05 -190.221636 0.040359 BFGS: 151 17:39:05 -190.221360 0.036824 BFGS: 152 17:39:05 -190.219220 0.046041 BFGS: 153 17:39:05 -190.219351 0.044789 BFGS: 154 17:39:05 -190.226676 0.459300 BFGS: 155 17:39:05 -190.221668 0.039890 BFGS: 156 17:39:05 -190.221402 0.036795 BFGS: 157 17:39:05 -190.219294 0.045879 BFGS: 158 17:39:05 -190.219404 0.044721 BFGS: 159 17:39:05 -190.226790 0.457758 BFGS: 160 17:39:05 -190.221724 0.039896 BFGS: 161 17:39:05 -190.221470 0.036830 BFGS: 162 17:39:05 -190.217239 0.050806 BFGS: 163 17:39:05 -190.219424 0.045161 BFGS: 164 17:39:05 -190.225173 0.457141 BFGS: 165 17:39:05 -190.221851 0.039517 BFGS: 166 17:39:05 -190.219560 0.044518 BFGS: 167 17:39:05 -190.221575 0.037828 BFGS: 168 17:39:05 -190.221637 0.037636 BFGS: 169 17:39:05 -190.227048 0.481853 BFGS: 170 17:39:05 -190.227213 0.461916 BFGS: 171 17:39:05 -190.225675 0.395549 BFGS: 172 17:39:05 -190.223759 0.401610 BFGS: 173 17:39:05 -190.227622 0.459974 BFGS: 174 17:39:06 -190.229761 0.463009 BFGS: 175 17:39:06 -190.229812 0.464646 BFGS: 176 17:39:06 -190.224689 0.410988 BFGS: 177 17:39:06 -190.224802 0.419692 BFGS: 178 17:39:06 -190.229367 0.448946 BFGS: 179 17:39:06 -190.228584 0.467886 BFGS: 180 17:39:06 -190.222999 0.041627 BFGS: 181 17:39:06 -190.226954 0.406668 BFGS: 182 17:39:06 -190.227050 0.414622 BFGS: 183 17:39:06 -190.229694 0.451635 BFGS: 184 17:39:06 -190.227222 0.422674 BFGS: 185 17:39:06 -190.227336 0.423187 BFGS: 186 17:39:06 -190.228883 0.393886 BFGS: 187 17:39:06 -190.229252 0.407889 BFGS: 188 17:39:06 -190.229623 0.409979 BFGS: 189 17:39:06 -190.229584 0.440805 BFGS: 190 17:39:06 -190.226542 0.124075 BFGS: 191 17:39:06 -190.227227 0.142002 BFGS: 192 17:39:06 -190.227880 0.159313 BFGS: 193 17:39:06 -190.229950 0.575597 BFGS: 194 17:39:06 -190.230888 0.577721 BFGS: 195 17:39:06 -190.227491 0.249441 BFGS: 196 17:39:06 -190.227622 0.244124 BFGS: 197 17:39:06 -190.227713 0.244135 BFGS: 198 17:39:06 -190.227750 0.244184 BFGS: 199 17:39:06 -190.227476 0.249343 BFGS: 200 17:39:06 -190.228819 0.615745 BFGS: 201 17:39:06 -190.225663 0.243318 BFGS: 202 17:39:07 -190.228000 0.238197 BFGS: 203 17:39:07 -190.228063 0.231090 BFGS: 204 17:39:07 -190.229444 0.571490 BFGS: 205 17:39:07 -190.225921 0.202009 BFGS: 206 17:39:07 -190.228310 0.187565 BFGS: 207 17:39:07 -190.228473 0.176862 BFGS: 208 17:39:07 -190.226544 0.130229 BFGS: 209 17:39:07 -190.226931 0.103762 BFGS: 210 17:39:07 -190.229641 0.074267 BFGS: 211 17:39:07 -190.230078 0.062352 BFGS: 212 17:39:07 -190.230516 0.053899 BFGS: 213 17:39:07 -190.230921 0.067727 BFGS: 214 17:39:07 -190.231231 0.070552 BFGS: 215 17:39:07 -190.231359 0.069868 BFGS: 216 17:39:07 -190.231443 0.080016 BFGS: 217 17:39:07 -190.231480 0.077543 BFGS: 218 17:39:07 -190.231506 0.084750 BFGS: 219 17:39:07 -190.231523 0.080169 BFGS: 220 17:39:07 -190.231547 0.083339 BFGS: 221 17:39:07 -190.231973 0.083701 BFGS: 222 17:39:07 -190.232039 0.088485 BFGS: 223 17:39:07 -190.232093 0.085511 BFGS: 224 17:39:07 -190.232333 0.075594 BFGS: 225 17:39:07 -190.232411 0.078748 BFGS: 226 17:39:07 -190.232543 0.086793 BFGS: 227 17:39:07 -190.232603 0.094039 BFGS: 228 17:39:08 -190.232650 0.096318 BFGS: 229 17:39:08 -190.232685 0.099903 BFGS: 230 17:39:08 -190.232728 0.101033 BFGS: 231 17:39:08 -190.232774 0.105320 BFGS: 232 17:39:08 -190.232832 0.108249 BFGS: 233 17:39:08 -190.232909 0.114601 BFGS: 234 17:39:08 -190.233022 0.116885 BFGS: 235 17:39:08 -190.230828 0.117378 BFGS: 236 17:39:08 -190.233263 0.118353 BFGS: 237 17:39:08 -190.233548 0.097430 BFGS: 238 17:39:08 -190.233954 0.074812 BFGS: 239 17:39:08 -190.237590 0.414966 BFGS: 240 17:39:08 -190.234480 0.052204 BFGS: 241 17:39:08 -190.234676 0.074671 BFGS: 242 17:39:08 -190.234854 0.060524 BFGS: 243 17:39:08 -190.239329 0.432438 BFGS: 244 17:39:08 -190.234976 0.046432 BFGS: 245 17:39:08 -190.235004 0.047634 BFGS: 246 17:39:08 -190.242041 0.619531 BFGS: 247 17:39:08 -190.238446 0.440970 BFGS: 248 17:39:08 -190.233812 0.179300 BFGS: 249 17:39:08 -190.234782 0.080525 BFGS: 250 17:39:08 -190.238581 0.441833 BFGS: 251 17:39:09 -190.234937 0.056922 BFGS: 252 17:39:09 -190.234992 0.048576 BFGS: 253 17:39:09 -190.239425 0.452558 BFGS: 254 17:39:09 -190.235033 0.043521 BFGS: 255 17:39:09 -190.235093 0.040005 BFGS: 256 17:39:09 -190.241928 0.550780 BFGS: 257 17:39:09 -190.238570 0.426802 BFGS: 258 17:39:09 -190.234153 0.180287 BFGS: 259 17:39:09 -190.234740 0.095099 BFGS: 260 17:39:09 -190.239221 0.428585 BFGS: 261 17:39:09 -190.234923 0.062477 BFGS: 262 17:39:09 -190.235002 0.047579 BFGS: 263 17:39:09 -190.239626 0.496548 BFGS: 264 17:39:09 -190.235065 0.038546 BFGS: 265 17:39:09 -190.238765 0.407445 BFGS: 266 17:39:09 -190.235101 0.038958 BFGS: 267 17:39:09 -190.235111 0.039347 BFGS: 268 17:39:09 -190.242761 0.546977 BFGS: 269 17:39:09 -190.238672 0.416956 BFGS: 270 17:39:09 -190.234825 0.068296 BFGS: 271 17:39:09 -190.234991 0.051849 BFGS: 272 17:39:10 -190.239404 0.494735 BFGS: 273 17:39:10 -190.235122 0.039888 BFGS: 274 17:39:10 -190.238643 0.417509 BFGS: 275 17:39:10 -190.238773 0.403362 BFGS: 276 17:39:10 -190.234148 0.109219 BFGS: 277 17:39:10 -190.234752 0.074343 BFGS: 278 17:39:10 -190.239237 0.503585 BFGS: 279 17:39:10 -190.235039 0.051626 BFGS: 280 17:39:10 -190.238822 0.394331 BFGS: 281 17:39:10 -190.235086 0.048395 BFGS: 282 17:39:10 -190.235114 0.046588 BFGS: 283 17:39:10 -190.240804 0.719568 BFGS: 284 17:39:10 -190.238654 0.423395 BFGS: 285 17:39:10 -190.234789 0.074060 BFGS: 286 17:39:10 -190.235032 0.058174 BFGS: 287 17:39:10 -190.243570 0.672787 BFGS: 288 17:39:10 -190.238839 0.410228 BFGS: 289 17:39:10 -190.234677 0.098293 BFGS: 290 17:39:10 -190.234964 0.066377 BFGS: 291 17:39:10 -190.242964 0.705792 BFGS: 292 17:39:10 -190.235202 0.033398 BFGS: 293 17:39:10 -190.238669 0.440994 BFGS: 294 17:39:10 -190.238867 0.413742 BFGS: 295 17:39:10 -190.234123 0.149667 BFGS: 296 17:39:10 -190.234807 0.087249 BFGS: 297 17:39:11 -190.238657 0.596253 BFGS: 298 17:39:11 -190.235188 0.041903 BFGS: 299 17:39:11 -190.238743 0.434249 BFGS: 300 17:39:11 -190.235260 0.035366 BFGS: 301 17:39:11 -190.238944 0.410239 BFGS: 302 17:39:11 -190.235311 0.035347 BFGS: 303 17:39:11 -190.238992 0.399593 BFGS: 304 17:39:11 -190.239059 0.393810 BFGS: 305 17:39:11 -190.242846 0.513197 BFGS: 306 17:39:11 -190.239268 0.384270 BFGS: 307 17:39:11 -190.239364 0.383786 BFGS: 308 17:39:11 -190.243168 0.526991 BFGS: 309 17:39:11 -190.239754 0.392169 BFGS: 310 17:39:11 -190.239859 0.398739 BFGS: 311 17:39:11 -190.240619 0.388627 BFGS: 312 17:39:11 -190.240686 0.399663 BFGS: 313 17:39:11 -190.239153 0.441526 BFGS: 314 17:39:11 -190.240983 0.424065 BFGS: 315 17:39:11 -190.241091 0.438562 BFGS: 316 17:39:11 -190.240349 0.489138 BFGS: 317 17:39:11 -190.236409 0.110637 BFGS: 318 17:39:11 -190.236750 0.109236 BFGS: 319 17:39:11 -190.241066 0.585879 BFGS: 320 17:39:11 -190.241330 0.481387 BFGS: 321 17:39:11 -190.236868 0.101168 BFGS: 322 17:39:11 -190.240550 0.514703 BFGS: 323 17:39:11 -190.240636 0.513721 BFGS: 324 17:39:11 -190.234069 0.131415 BFGS: 325 17:39:11 -190.236773 0.115500 BFGS: 326 17:39:12 -190.241342 0.556223 BFGS: 327 17:39:12 -190.237248 0.093132 BFGS: 328 17:39:12 -190.241012 0.503912 BFGS: 329 17:39:12 -190.237491 0.088614 BFGS: 330 17:39:12 -190.237706 0.082481 BFGS: 331 17:39:12 -190.240507 0.569322 BFGS: 332 17:39:12 -190.241534 0.477358 BFGS: 333 17:39:12 -190.235960 0.051143 BFGS: 334 17:39:12 -190.241770 0.443907 BFGS: 335 17:39:12 -190.241934 0.413164 BFGS: 336 17:39:12 -190.238364 0.047357 BFGS: 337 17:39:12 -190.242031 0.389899 BFGS: 338 17:39:12 -190.242073 0.385111 BFGS: 339 17:39:12 -190.238338 0.046791 BFGS: 340 17:39:12 -190.238381 0.049299 BFGS: 341 17:39:12 -190.246902 0.582397 BFGS: 342 17:39:12 -190.242073 0.411513 BFGS: 343 17:39:12 -190.238285 0.071851 BFGS: 344 17:39:12 -190.238394 0.046864 BFGS: 345 17:39:12 -190.242029 0.422990 BFGS: 346 17:39:12 -190.238449 0.040417 BFGS: 347 17:39:12 -190.242134 0.398430 BFGS: 348 17:39:12 -190.238477 0.043557 BFGS: 349 17:39:12 -190.238496 0.048995 BFGS: 350 17:39:12 -190.240052 0.363480 BFGS: 351 17:39:12 -190.240136 0.374670 BFGS: 352 17:39:13 -190.238469 0.043529 BFGS: 353 17:39:13 -190.238573 0.057922 BFGS: 354 17:39:13 -190.244868 0.627794 BFGS: 355 17:39:13 -190.240248 0.379867 BFGS: 356 17:39:13 -190.238618 0.058359 BFGS: 357 17:39:13 -190.238691 0.061602 BFGS: 358 17:39:13 -190.244795 0.606903 BFGS: 359 17:39:13 -190.240368 0.384662 BFGS: 360 17:39:13 -190.238851 0.068053 BFGS: 361 17:39:13 -190.242627 0.370933 BFGS: 362 17:39:13 -190.240778 0.378493 BFGS: 363 17:39:13 -190.240910 0.368075 BFGS: 364 17:39:13 -190.246785 0.484207 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BFGS: 790 17:39:29 -190.271749 0.048685 BFGS: 791 17:39:29 -190.275269 0.389258 BFGS: 792 17:39:29 -190.271758 0.049761 BFGS: 793 17:39:29 -190.271765 0.050563 BFGS: 794 17:39:29 -190.259181 1.005954 BFGS: 795 17:39:29 -190.275254 0.386859 BFGS: 796 17:39:29 -190.271475 0.040936 BFGS: 797 17:39:29 -190.271545 0.038982 BFGS: 798 17:39:30 -190.277513 0.708091 BFGS: 799 17:39:30 -190.271591 0.041398 BFGS: 800 17:39:30 -190.271631 0.044382 BFGS: 801 17:39:30 -190.266524 0.874099 BFGS: 802 17:39:30 -190.271683 0.047582 BFGS: 803 17:39:30 -190.271729 0.050604 BFGS: 804 17:39:30 -190.243458 1.145800 BFGS: 805 17:39:30 -190.275377 0.379604 BFGS: 806 17:39:30 -190.271363 0.044179 BFGS: 807 17:39:30 -190.271453 0.042892 BFGS: 808 17:39:30 -190.277251 0.708550 BFGS: 809 17:39:30 -190.271510 0.044932 BFGS: 810 17:39:30 -190.271559 0.046629 BFGS: 811 17:39:30 -190.266746 0.851795 BFGS: 812 17:39:30 -190.271618 0.048282 BFGS: 813 17:39:30 -190.271671 0.049923 BFGS: 814 17:39:30 -190.244290 1.107200 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BFGS: 840 17:39:31 -190.271590 0.047979 BFGS: 841 17:39:31 -190.263368 0.892926 BFGS: 842 17:39:31 -190.271649 0.049754 BFGS: 843 17:39:31 -190.271702 0.051647 BFGS: 844 17:39:31 -190.232991 1.214071 BFGS: 845 17:39:31 -190.271769 0.053465 BFGS: 846 17:39:31 -190.275128 0.392604 BFGS: 847 17:39:31 -190.275429 0.371532 BFGS: 848 17:39:32 -190.270612 0.071080 BFGS: 849 17:39:32 -190.271022 0.055632 BFGS: 850 17:39:32 -190.279477 0.491536 BFGS: 851 17:39:32 -190.271144 0.053231 BFGS: 852 17:39:32 -190.271238 0.052648 BFGS: 853 17:39:32 -190.279488 0.605550 BFGS: 854 17:39:32 -190.271329 0.051767 BFGS: 855 17:39:32 -190.271404 0.051411 BFGS: 856 17:39:32 -190.273624 0.760105 BFGS: 857 17:39:32 -190.271473 0.050939 BFGS: 858 17:39:32 -190.271534 0.050674 BFGS: 859 17:39:32 -190.263607 0.890641 BFGS: 860 17:39:32 -190.271601 0.050190 BFGS: 861 17:39:32 -190.271661 0.050003 BFGS: 862 17:39:32 -190.236533 1.182948 BFGS: 863 17:39:32 -190.271734 0.049462 BFGS: 864 17:39:32 -190.275286 0.389831 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BFGS: 890 17:39:33 -190.253600 1.009883 BFGS: 891 17:39:33 -190.271667 0.048868 BFGS: 892 17:39:33 -190.271731 0.047796 BFGS: 893 17:39:33 -190.183323 1.588248 BFGS: 894 17:39:33 -190.275189 0.397721 BFGS: 895 17:39:33 -190.271150 0.069751 BFGS: 896 17:39:33 -190.271300 0.063366 BFGS: 897 17:39:33 -190.278906 0.616787 BFGS: 898 17:39:33 -190.271384 0.059947 BFGS: 899 17:39:33 -190.271454 0.057241 BFGS: 900 17:39:34 -190.270248 0.806534 BFGS: 901 17:39:34 -190.271526 0.054245 BFGS: 902 17:39:34 -190.271588 0.051730 BFGS: 903 17:39:34 -190.256456 0.977825 BFGS: 904 17:39:34 -190.271659 0.048434 BFGS: 905 17:39:34 -190.271723 0.045932 BFGS: 906 17:39:34 -190.206731 1.427889 BFGS: 907 17:39:34 -190.275235 0.398476 BFGS: 908 17:39:34 -190.271140 0.079368 BFGS: 909 17:39:34 -190.271290 0.070209 BFGS: 910 17:39:34 -190.277259 0.640937 BFGS: 911 17:39:34 -190.271376 0.064911 BFGS: 912 17:39:34 -190.271447 0.060571 BFGS: 913 17:39:34 -190.271577 0.788043 BFGS: 914 17:39:34 -190.271520 0.055825 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9896 17:45:00 -190.271395 0.078867 BFGS: 9897 17:45:00 -190.279279 0.674555 BFGS: 9898 17:45:00 -190.271470 0.068643 BFGS: 9899 17:45:00 -190.271531 0.060103 BFGS: 9900 17:45:00 -190.277776 0.724916 BFGS: 9901 17:45:00 -190.271586 0.052010 BFGS: 9902 17:45:00 -190.271633 0.045048 BFGS: 9903 17:45:00 -190.275750 0.774407 BFGS: 9904 17:45:00 -190.271677 0.038268 BFGS: 9905 17:45:01 -190.271715 0.036920 BFGS: 9906 17:45:01 -190.274723 0.830726 BFGS: 9907 17:45:01 -190.275387 0.400972 BFGS: 9908 17:45:01 -190.271224 0.101325 BFGS: 9909 17:45:01 -190.271348 0.085399 BFGS: 9910 17:45:01 -190.278614 0.659056 BFGS: 9911 17:45:01 -190.271431 0.074274 BFGS: 9912 17:45:01 -190.271496 0.065106 BFGS: 9913 17:45:01 -190.278484 0.708916 BFGS: 9914 17:45:01 -190.271556 0.056429 BFGS: 9915 17:45:01 -190.271605 0.049036 BFGS: 9916 17:45:01 -190.276628 0.755620 BFGS: 9917 17:45:01 -190.271651 0.041911 BFGS: 9918 17:45:01 -190.271690 0.037110 BFGS: 9919 17:45:01 -190.274433 0.806916 BFGS: 9920 17:45:01 -190.271728 0.036860 BFGS: 9921 17:45:01 -190.275314 0.409787 BFGS: 9922 17:45:01 -190.271733 0.036849 BFGS: 9923 17:45:01 -190.271736 0.036831 BFGS: 9924 17:45:01 -190.266651 0.956334 BFGS: 9925 17:45:01 -190.275197 0.417808 BFGS: 9926 17:45:01 -190.271233 0.089550 BFGS: 9927 17:45:01 -190.271353 0.076071 BFGS: 9928 17:45:01 -190.279281 0.672302 BFGS: 9929 17:45:01 -190.271432 0.066782 BFGS: 9930 17:45:01 -190.271497 0.059057 BFGS: 9931 17:45:01 -190.276634 0.734230 BFGS: 9932 17:45:01 -190.271558 0.051575 BFGS: 9933 17:45:01 -190.271610 0.045158 BFGS: 9934 17:45:01 -190.275063 0.800088 BFGS: 9935 17:45:01 -190.271658 0.039117 BFGS: 9936 17:45:02 -190.271700 0.036884 BFGS: 9937 17:45:02 -190.270820 0.880738 BFGS: 9938 17:45:02 -190.271743 0.037659 BFGS: 9939 17:45:02 -190.275187 0.418013 BFGS: 9940 17:45:02 -190.271748 0.038092 BFGS: 9941 17:45:02 -190.275395 0.398738 BFGS: 9942 17:45:02 -190.271748 0.038000 BFGS: 9943 17:45:02 -190.271749 0.037928 BFGS: 9944 17:45:02 -190.266484 0.863240 BFGS: 9945 17:45:02 -190.275179 0.412670 BFGS: 9946 17:45:02 -190.271462 0.067892 BFGS: 9947 17:45:02 -190.271532 0.059140 BFGS: 9948 17:45:02 -190.277811 0.690420 BFGS: 9949 17:45:02 -190.271584 0.052531 BFGS: 9950 17:45:02 -190.271630 0.047131 BFGS: 9951 17:45:02 -190.275256 0.729121 BFGS: 9952 17:45:02 -190.271677 0.042198 BFGS: 9953 17:45:02 -190.271718 0.037957 BFGS: 9954 17:45:02 -190.272062 0.775366 BFGS: 9955 17:45:02 -190.275361 0.402619 BFGS: 9956 17:45:02 -190.271470 0.062355 BFGS: 9957 17:45:02 -190.271531 0.055934 BFGS: 9958 17:45:02 -190.278453 0.683700 BFGS: 9959 17:45:02 -190.271582 0.050569 BFGS: 9960 17:45:02 -190.271627 0.045979 BFGS: 9961 17:45:02 -190.276979 0.706509 BFGS: 9962 17:45:02 -190.271670 0.041745 BFGS: 9963 17:45:02 -190.271709 0.038020 BFGS: 9964 17:45:02 -190.274619 0.741630 BFGS: 9965 17:45:02 -190.271749 0.036997 BFGS: 9966 17:45:02 -190.275251 0.407549 BFGS: 9967 17:45:03 -190.275402 0.395801 BFGS: 9968 17:45:03 -190.270720 0.123051 BFGS: 9969 17:45:03 -190.271097 0.092266 BFGS: 9970 17:45:03 -190.276264 0.441748 BFGS: 9971 17:45:03 -190.271317 0.072305 BFGS: 9972 17:45:03 -190.271451 0.059776 BFGS: 9973 17:45:03 -190.279375 0.601389 BFGS: 9974 17:45:03 -190.271509 0.054289 BFGS: 9975 17:45:03 -190.271559 0.049541 BFGS: 9976 17:45:03 -190.279647 0.605649 BFGS: 9977 17:45:03 -190.271609 0.044798 BFGS: 9978 17:45:03 -190.271653 0.040680 BFGS: 9979 17:45:03 -190.276943 0.709185 BFGS: 9980 17:45:03 -190.271693 0.037320 BFGS: 9981 17:45:03 -190.271730 0.037019 BFGS: 9982 17:45:03 -190.273441 0.759957 BFGS: 9983 17:45:03 -190.275352 0.399387 BFGS: 9984 17:45:03 -190.271496 0.054783 BFGS: 9985 17:45:03 -190.271551 0.049580 BFGS: 9986 17:45:03 -190.278010 0.693821 BFGS: 9987 17:45:03 -190.271600 0.044948 BFGS: 9988 17:45:03 -190.271643 0.040882 BFGS: 9989 17:45:03 -190.275862 0.725835 BFGS: 9990 17:45:03 -190.271686 0.037234 BFGS: 9991 17:45:03 -190.271725 0.036883 BFGS: 9992 17:45:03 -190.272471 0.773765 BFGS: 9993 17:45:03 -190.275378 0.396044 BFGS: 9994 17:45:03 -190.271484 0.055001 BFGS: 9995 17:45:03 -190.271542 0.049556 BFGS: 9996 17:45:03 -190.277309 0.704514 BFGS: 9997 17:45:03 -190.271593 0.044680 BFGS: 9998 17:45:04 -190.271639 0.040414 BFGS: 9999 17:45:04 -190.275196 0.735602 BFGS: 10000 17:45:04 -190.271683 0.037217 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.035558711937186856 eV/Angstrom Maximum stress component: 0.0012571851277609317 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79060666 0.43674537 0.07442263] [0.20939334 0.56325463 0.57442263] [0.56325463 0.79060666 0.32442263] [0.43674537 0.20939334 0.82442263] [0.9146166 0.27101043 0.16071137] [0.0853834 0.72898957 0.66071137] [0.72898957 0.9146166 0.41071137] [0.27101043 0.0853834 0.91071137] [0.12767298 0.61988812 0.14708923] [0.87232702 0.38011188 0.64708923] [0.38011188 0.12767298 0.39708923] [0.61988812 0.87232702 0.89708923] [0.09839577 0.74771083 0.2153603 ] [0.90160423 0.25228917 0.7153603 ] [0.25228917 0.09839577 0.4653603 ] [0.74771083 0.90160423 0.9653603 ] [0.2953376 0.66398144 0.11099009] [0.7046624 0.33601856 0.61099009] [0.33601856 0.2953376 0.36099009] [0.66398144 0.7046624 0.86099009] [0.59552892 0.39635828 0.02765043] [0.40447108 0.60364172 0.52765043] [0.60364172 0.59552892 0.27765043] [0.39635828 0.40447108 0.77765043] [0.94074034 0.6295791 0.05953143] [0.05925966 0.3704209 0.55953143] [0.3704209 0.94074034 0.30953143] [0.6295791 0.05925966 0.80953143] [0.84154196 0.06999984 0.18586746] [0.15845804 0.93000016 0.68586746] [0.93000016 0.84154196 0.43586746] [0.06999984 0.15845804 0.93586746] [0.12036274 0.38502281 0.19707704] [0.87963726 0.61497719 0.69707704] [0.61497719 0.12036274 0.44707704] [0.38502281 0.87963726 0.94707704]] cellpar = Cell([[5.825724450723796, -1.2858842709756325e-16, 1.7909668606042296e-33], [1.2858842709756283e-16, 5.8257244507237935, 3.3055373848037984e-17], [-1.3310316089403102e-33, 6.04695901457563e-17, 11.488902573862827]]) forces = [[ 0.00129501 0.01083283 -0.00545388] [-0.00129501 -0.01083283 -0.00545388] [-0.01083283 0.00129501 -0.00545388] [ 0.01083283 -0.00129501 -0.00545388] [ 0.00917163 0.00525998 0.00516586] [-0.00917163 -0.00525998 0.00516586] [-0.00525998 0.00917163 0.00516586] [ 0.00525998 -0.00917163 0.00516586] [ 0.02592517 0.02875707 0.00925602] [-0.02592517 -0.02875707 0.00925602] [-0.02875707 0.02592517 0.00925602] [ 0.02875707 -0.02592517 0.00925602] [-0.00063706 0.00270887 0.00288872] [ 0.00063706 -0.00270887 0.00288872] [-0.00270887 -0.00063706 0.00288872] [ 0.00270887 0.00063706 0.00288872] [ 0.0036177 0.00095501 -0.0015167 ] [-0.0036177 -0.00095501 -0.0015167 ] [-0.00095501 0.0036177 -0.0015167 ] [ 0.00095501 -0.0036177 -0.0015167 ] [-0.02765714 -0.00567531 -0.01312546] [ 0.02765714 0.00567531 -0.01312546] [ 0.00567531 -0.02765714 -0.01312546] [-0.00567531 0.02765714 -0.01312546] [-0.01509803 0.01459672 -0.02533097] [ 0.01509803 -0.01459672 -0.02533097] [-0.01459672 -0.01509803 -0.02533097] [ 0.01459672 0.01509803 -0.02533097] [-0.01290258 -0.03555871 0.00880008] [ 0.01290258 0.03555871 0.00880008] [ 0.03555871 -0.01290258 0.00880008] [-0.03555871 0.01290258 0.00880008] [ 0.0162805 -0.02188121 0.01931633] [-0.0162805 0.02188121 0.01931633] [ 0.02188121 0.0162805 0.01931633] [-0.02188121 -0.0162805 0.01931633]] stress = [-1.25718513e-03 -1.25718513e-03 -6.83135322e-04 1.06762020e-20 1.62154276e-37 -7.46706825e-36] energy per atom = -5.201654031182421 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0