element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B8C2_mP52_14_3e_8e_2e 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', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0587', '1.6797828', '2.3115025', '126.0904', '0.81919346', '0.67028014', '0.53385602', '0.28216262', '0.71363667', '0.68698847', '0.46015493', '0.87815061', '0.63026304', '0.84620133', '0.56678645', '0.56253965', '0.84468081', '0.67759535', '0.46232862', '0.61347903', '0.70208643', '0.50195713', '0.30007725', '0.60603483', '0.69889598', '0.40182112', '0.76441106', '0.77307127', '0.61160778', '0.90588487', '0.72374111', '0.28179315', '0.94368012', '0.59032079', '0.55549756', '0.88895835', '0.58420262', '0.0086020774', '0.75311648', '0.63145098', '0.38656381', '0.74290332', '0.62187124'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.75148142 0.67028014 0.28533744] [0.90818568 0.71363667 0.59517415] [0.19962885 0.87815061 0.82989189] [0.72112203 0.56678645 0.28366168] [0.92002357 0.67759535 0.38235219] [0.60956477 0.70208643 0.1115219 ] [0.90228529 0.60603483 0.60118127] [0.85567858 0.76441106 0.62874985] [0.16412556 0.90588487 0.88786667] [0.10115157 0.94368012 0.69147236] [0.38709232 0.88895835 0.97129494] [0.74570012 0.75311648 0.3771511 ] [0.14282133 0.74290332 0.76469257]] spacegroup = 14 cell = [[11.5272, 0, 0], [0, 10.1773, 0], [-10.375588949339, 0, 5.9482415926357]] ========================================= Step Time Energy fmax BFGS: 0 12:14:22 -210.774977 8.021648 BFGS: 1 12:14:23 -211.044452 5.726675 BFGS: 2 12:14:24 -213.096288 4.632105 BFGS: 3 12:14:26 -214.858607 1.346564 BFGS: 4 12:14:26 -215.756732 3.311902 BFGS: 5 12:14:27 -216.018720 4.371128 BFGS: 6 12:14:27 -216.326650 1.706135 BFGS: 7 12:14:28 -216.517074 0.849158 BFGS: 8 12:14:28 -216.649395 0.469553 BFGS: 9 12:14:29 -216.770981 0.872824 BFGS: 10 12:14:29 -216.842045 0.563393 BFGS: 11 12:14:30 -216.886957 0.284416 BFGS: 12 12:14:30 -216.913340 0.256824 BFGS: 13 12:14:31 -216.933245 0.269275 BFGS: 14 12:14:32 -216.944391 0.178483 BFGS: 15 12:14:33 -216.948857 0.099104 BFGS: 16 12:14:33 -216.954759 0.191688 BFGS: 17 12:14:34 -216.960630 0.226787 BFGS: 18 12:14:35 -216.966176 0.137499 BFGS: 19 12:14:36 -216.969580 0.070784 BFGS: 20 12:14:37 -216.971313 0.078808 BFGS: 21 12:14:37 -216.972974 0.107067 BFGS: 22 12:14:39 -216.973792 0.085244 BFGS: 23 12:14:40 -216.970833 0.051823 BFGS: 24 12:14:41 -216.976616 0.062710 BFGS: 25 12:14:43 -216.973054 0.076626 BFGS: 26 12:14:45 -216.974116 0.058613 BFGS: 27 12:14:47 -216.976498 0.065799 BFGS: 28 12:14:47 -216.978697 0.083913 BFGS: 29 12:14:48 -216.987132 0.121301 BFGS: 30 12:14:49 -216.992041 0.119752 BFGS: 31 12:14:50 -217.005295 0.155232 BFGS: 32 12:14:51 -217.013502 0.178280 BFGS: 33 12:14:52 -217.029203 0.208045 BFGS: 34 12:14:53 -217.039776 0.207900 BFGS: 35 12:14:55 -217.051196 0.188651 BFGS: 36 12:14:56 -217.059221 0.154933 BFGS: 37 12:14:58 -217.068282 0.123630 BFGS: 38 12:14:58 -217.075579 0.108423 BFGS: 39 12:14:59 -217.081037 0.121201 BFGS: 40 12:14:59 -217.090497 0.133855 BFGS: 41 12:15:00 -217.095340 0.171014 BFGS: 42 12:15:00 -217.096990 0.144350 BFGS: 43 12:15:01 -217.101367 0.094469 BFGS: 44 12:15:01 -217.102348 0.052905 BFGS: 45 12:15:02 -217.103130 0.041539 BFGS: 46 12:15:02 -217.102777 0.079574 BFGS: 47 12:15:03 -217.104427 0.087371 BFGS: 48 12:15:05 -217.108407 0.066383 BFGS: 49 12:15:06 -217.111309 0.072339 BFGS: 50 12:15:06 -217.113953 0.072750 BFGS: 51 12:15:07 -217.116115 0.058872 BFGS: 52 12:15:08 -217.118102 0.051515 BFGS: 53 12:15:09 -217.118740 0.053857 BFGS: 54 12:15:10 -217.120564 0.065185 BFGS: 55 12:15:11 -217.123078 0.114781 BFGS: 56 12:15:12 -217.126683 0.122255 BFGS: 57 12:15:13 -217.129281 0.088184 BFGS: 58 12:15:14 -217.131252 0.062385 BFGS: 59 12:15:15 -217.133570 0.058431 BFGS: 60 12:15:16 -217.136198 0.125933 BFGS: 61 12:15:17 -217.139946 0.184928 BFGS: 62 12:15:18 -217.145982 0.176704 BFGS: 63 12:15:18 -217.160219 0.123409 BFGS: 64 12:15:19 -217.166431 0.073935 BFGS: 65 12:15:19 -217.169140 0.059081 BFGS: 66 12:15:19 -217.169872 0.048782 BFGS: 67 12:15:20 -217.168401 0.058700 BFGS: 68 12:15:20 -217.172608 0.083798 BFGS: 69 12:15:21 -217.167231 0.089185 BFGS: 70 12:15:21 -217.173446 0.050949 BFGS: 71 12:15:22 -217.175056 0.035109 BFGS: 72 12:15:22 -217.179503 0.090671 BFGS: 73 12:15:23 -217.182484 0.117087 BFGS: 74 12:15:23 -217.186355 0.111039 BFGS: 75 12:15:23 -217.190814 0.098953 BFGS: 76 12:15:24 -217.196243 0.106333 BFGS: 77 12:15:25 -217.202700 0.113744 BFGS: 78 12:15:25 -217.210112 0.167123 BFGS: 79 12:15:26 -217.218010 0.206438 BFGS: 80 12:15:27 -217.226007 0.223915 BFGS: 81 12:15:28 -217.233622 0.208690 BFGS: 82 12:15:28 -217.239950 0.139511 BFGS: 83 12:15:29 -217.243891 0.075133 BFGS: 84 12:15:30 -217.246474 0.149063 BFGS: 85 12:15:30 -217.248572 0.102985 BFGS: 86 12:15:31 -217.250602 0.112452 BFGS: 87 12:15:32 -217.253752 0.097055 BFGS: 88 12:15:33 -217.256521 0.093896 BFGS: 89 12:15:33 -217.259823 0.099308 BFGS: 90 12:15:33 -217.263757 0.101326 BFGS: 91 12:15:33 -217.269211 0.098123 BFGS: 92 12:15:34 -217.273223 0.130417 BFGS: 93 12:15:34 -217.277534 0.127194 BFGS: 94 12:15:34 -217.280681 0.069907 BFGS: 95 12:15:35 -217.282092 0.097035 BFGS: 96 12:15:36 -217.282394 0.068194 BFGS: 97 12:15:37 -217.284468 0.047076 BFGS: 98 12:15:38 -217.279993 0.057226 BFGS: 99 12:15:40 -217.283397 0.022142 BFGS: 100 12:15:42 -217.285553 0.018868 BFGS: 101 12:15:43 -217.281242 0.039388 BFGS: 102 12:15:44 -217.283908 0.016659 BFGS: 103 12:15:44 -217.286126 0.024586 BFGS: 104 12:15:45 -217.286345 0.025082 BFGS: 105 12:15:46 -217.287682 0.037220 BFGS: 106 12:15:47 -217.287977 0.034228 BFGS: 107 12:15:48 -217.287879 0.043775 BFGS: 108 12:15:49 -217.286979 0.087296 BFGS: 109 12:15:50 -217.285681 0.116593 BFGS: 110 12:15:52 -217.288958 0.140565 BFGS: 111 12:15:53 -217.292181 0.151816 BFGS: 112 12:15:54 -217.296279 0.160750 BFGS: 113 12:15:54 -217.300649 0.161321 BFGS: 114 12:15:55 -217.305980 0.158554 BFGS: 115 12:15:55 -217.313619 0.132620 BFGS: 116 12:15:56 -217.321885 0.128826 BFGS: 117 12:15:57 -217.327706 0.129008 BFGS: 118 12:15:59 -217.333508 0.119709 BFGS: 119 12:16:00 -217.337827 0.131158 BFGS: 120 12:16:02 -217.342820 0.099259 BFGS: 121 12:16:03 -217.345202 0.174762 BFGS: 122 12:16:05 -217.348551 0.150242 BFGS: 123 12:16:06 -217.351359 0.173438 BFGS: 124 12:16:06 -217.354864 0.114185 BFGS: 125 12:16:07 -217.357891 0.138602 BFGS: 126 12:16:08 -217.361469 0.067951 BFGS: 127 12:16:09 -217.363471 0.121175 BFGS: 128 12:16:09 -217.365748 0.097898 BFGS: 129 12:16:10 -217.367450 0.110937 BFGS: 130 12:16:11 -217.369867 0.118637 BFGS: 131 12:16:12 -217.374235 0.111663 BFGS: 132 12:16:13 -217.378634 0.087444 BFGS: 133 12:16:14 -217.381211 0.095735 BFGS: 134 12:16:15 -217.384979 0.116233 BFGS: 135 12:16:16 -217.388548 0.111329 BFGS: 136 12:16:17 -217.393177 0.109809 BFGS: 137 12:16:18 -217.397004 0.112385 BFGS: 138 12:16:20 -217.402114 0.100031 BFGS: 139 12:16:21 -217.406491 0.104886 BFGS: 140 12:16:23 -217.411795 0.101298 BFGS: 141 12:16:25 -217.416790 0.102190 BFGS: 142 12:16:25 -217.422551 0.102863 BFGS: 143 12:16:27 -217.427621 0.125082 BFGS: 144 12:16:27 -217.433553 0.125723 BFGS: 145 12:16:28 -217.439353 0.137655 BFGS: 146 12:16:29 -217.445378 0.140938 BFGS: 147 12:16:30 -217.451598 0.141383 BFGS: 148 12:16:30 -217.457319 0.150881 BFGS: 149 12:16:31 -217.464047 0.137137 BFGS: 150 12:16:32 -217.469025 0.146279 BFGS: 151 12:16:32 -217.475065 0.148636 BFGS: 152 12:16:34 -217.480171 0.136099 BFGS: 153 12:16:37 -217.485854 0.140741 BFGS: 154 12:16:41 -217.490292 0.127628 BFGS: 155 12:16:44 -217.495063 0.103764 BFGS: 156 12:16:48 -217.499065 0.106981 BFGS: 157 12:16:50 -217.502750 0.068022 BFGS: 158 12:16:53 -217.505433 0.075814 BFGS: 159 12:16:54 -217.508022 0.068077 BFGS: 160 12:16:56 -217.509184 0.060864 BFGS: 161 12:16:59 -217.510263 0.057155 BFGS: 162 12:17:01 -217.511221 0.085821 BFGS: 163 12:17:02 -217.512249 0.063324 BFGS: 164 12:17:04 -217.513563 0.043013 BFGS: 165 12:17:05 -217.514949 0.041710 BFGS: 166 12:17:06 -217.516127 0.045654 BFGS: 167 12:17:08 -217.517796 0.051865 BFGS: 168 12:17:10 -217.521481 0.069993 BFGS: 169 12:17:11 -217.526900 0.092674 BFGS: 170 12:17:11 -217.531412 0.092713 BFGS: 171 12:17:12 -217.535640 0.111773 BFGS: 172 12:17:13 -217.539470 0.118389 BFGS: 173 12:17:13 -217.543050 0.119784 BFGS: 174 12:17:14 -217.546508 0.120809 BFGS: 175 12:17:15 -217.549590 0.112136 BFGS: 176 12:17:16 -217.552633 0.108057 BFGS: 177 12:17:18 -217.554925 0.095369 BFGS: 178 12:17:20 -217.557585 0.095229 BFGS: 179 12:17:20 -217.559065 0.080819 BFGS: 180 12:17:21 -217.560693 0.080234 BFGS: 181 12:17:21 -217.562164 0.080829 BFGS: 182 12:17:22 -217.563857 0.089208 BFGS: 183 12:17:23 -217.565810 0.098307 BFGS: 184 12:17:24 -217.568171 0.107461 BFGS: 185 12:17:26 -217.570789 0.130151 BFGS: 186 12:17:27 -217.573780 0.124667 BFGS: 187 12:17:28 -217.577079 0.132179 BFGS: 188 12:17:29 -217.580699 0.121414 BFGS: 189 12:17:31 -217.584344 0.112335 BFGS: 190 12:17:33 -217.587907 0.119940 BFGS: 191 12:17:34 -217.590877 0.127909 BFGS: 192 12:17:36 -217.594486 0.152818 BFGS: 193 12:17:38 -217.596943 0.142753 BFGS: 194 12:17:38 -217.600539 0.130190 BFGS: 195 12:17:39 -217.603993 0.122877 BFGS: 196 12:17:40 -217.608410 0.115460 BFGS: 197 12:17:41 -217.612409 0.110958 BFGS: 198 12:17:41 -217.617810 0.104237 BFGS: 199 12:17:42 -217.622016 0.108333 BFGS: 200 12:17:42 -217.627719 0.103476 BFGS: 201 12:17:43 -217.631276 0.109071 BFGS: 202 12:17:44 -217.635614 0.129225 BFGS: 203 12:17:45 -217.638135 0.074885 BFGS: 204 12:17:46 -217.640005 0.054270 BFGS: 205 12:17:47 -217.640762 0.053268 BFGS: 206 12:17:48 -217.641493 0.033293 BFGS: 207 12:17:48 -217.642652 0.032925 BFGS: 208 12:17:49 -217.643664 0.046619 BFGS: 209 12:17:50 -217.644692 0.048900 BFGS: 210 12:17:51 -217.645973 0.052160 BFGS: 211 12:17:51 -217.647324 0.048055 BFGS: 212 12:17:52 -217.648948 0.066850 BFGS: 213 12:17:53 -217.650419 0.062163 BFGS: 214 12:17:54 -217.652131 0.079202 BFGS: 215 12:17:54 -217.653438 0.074619 BFGS: 216 12:17:55 -217.654895 0.076197 BFGS: 217 12:17:56 -217.656186 0.081199 BFGS: 218 12:17:57 -217.657506 0.078670 BFGS: 219 12:17:58 -217.658821 0.082587 BFGS: 220 12:18:00 -217.660145 0.084884 BFGS: 221 12:18:01 -217.661541 0.092366 BFGS: 222 12:18:03 -217.662939 0.093190 BFGS: 223 12:18:05 -217.664446 0.099787 BFGS: 224 12:18:06 -217.665950 0.099101 BFGS: 225 12:18:08 -217.667588 0.104594 BFGS: 226 12:18:09 -217.669184 0.102288 BFGS: 227 12:18:11 -217.671016 0.109474 BFGS: 228 12:18:12 -217.672605 0.103227 BFGS: 229 12:18:14 -217.674476 0.105544 BFGS: 230 12:18:15 -217.676306 0.104708 BFGS: 231 12:18:17 -217.678245 0.103576 BFGS: 232 12:18:19 -217.680261 0.103703 BFGS: 233 12:18:21 -217.682321 0.101927 BFGS: 234 12:18:23 -217.684509 0.102061 BFGS: 235 12:18:25 -217.686712 0.100142 BFGS: 236 12:18:28 -217.689079 0.102512 BFGS: 237 12:18:30 -217.691439 0.101085 BFGS: 238 12:18:32 -217.693983 0.103654 BFGS: 239 12:18:34 -217.696534 0.102249 BFGS: 240 12:18:36 -217.699249 0.103798 BFGS: 241 12:18:39 -217.702043 0.102661 BFGS: 242 12:18:42 -217.704936 0.103183 BFGS: 243 12:18:45 -217.708058 0.101774 BFGS: 244 12:18:48 -217.711073 0.104219 BFGS: 245 12:18:52 -217.714716 0.099384 BFGS: 246 12:18:55 -217.717780 0.107711 BFGS: 247 12:18:57 -217.721675 0.103260 BFGS: 248 12:18:58 -217.725335 0.109154 BFGS: 249 12:19:00 -217.729358 0.105102 BFGS: 250 12:19:01 -217.733678 0.110820 BFGS: 251 12:19:02 -217.737900 0.107140 BFGS: 252 12:19:03 -217.742639 0.107253 BFGS: 253 12:19:04 -217.747496 0.104239 BFGS: 254 12:19:05 -217.752783 0.107217 BFGS: 255 12:19:06 -217.758589 0.105740 BFGS: 256 12:19:07 -217.764372 0.106701 BFGS: 257 12:19:09 -217.771276 0.100299 BFGS: 258 12:19:12 -217.777435 0.120480 BFGS: 259 12:19:14 -217.783640 0.130774 BFGS: 260 12:19:18 -217.788425 0.150893 BFGS: 261 12:19:20 -217.791896 0.125079 BFGS: 262 12:19:21 -217.795934 0.086359 BFGS: 263 12:19:23 -217.798157 0.077222 BFGS: 264 12:19:24 -217.800244 0.064392 BFGS: 265 12:19:25 -217.802405 0.083465 BFGS: 266 12:19:26 -217.804459 0.050772 BFGS: 267 12:19:28 -217.806339 0.079016 BFGS: 268 12:19:29 -217.808265 0.076812 BFGS: 269 12:19:31 -217.809715 0.064901 BFGS: 270 12:19:32 -217.811312 0.068593 BFGS: 271 12:19:34 -217.813277 0.089610 BFGS: 272 12:19:36 -217.815745 0.104208 BFGS: 273 12:19:37 -217.818587 0.114825 BFGS: 274 12:19:38 -217.821810 0.120571 BFGS: 275 12:19:39 -217.825285 0.124067 BFGS: 276 12:19:41 -217.828973 0.124922 BFGS: 277 12:19:42 -217.832816 0.125073 BFGS: 278 12:19:43 -217.836739 0.123361 BFGS: 279 12:19:44 -217.840778 0.124298 BFGS: 280 12:19:45 -217.844758 0.127580 BFGS: 281 12:19:46 -217.848910 0.130293 BFGS: 282 12:19:47 -217.852760 0.131481 BFGS: 283 12:19:48 -217.856900 0.132872 BFGS: 284 12:19:49 -217.860703 0.132617 BFGS: 285 12:19:49 -217.864635 0.132062 BFGS: 286 12:19:50 -217.868405 0.130658 BFGS: 287 12:19:50 -217.872160 0.128615 BFGS: 288 12:19:52 -217.875806 0.126282 BFGS: 289 12:19:53 -217.879391 0.123166 BFGS: 290 12:19:54 -217.882881 0.120273 BFGS: 291 12:19:56 -217.886300 0.116330 BFGS: 292 12:19:57 -217.889626 0.113322 BFGS: 293 12:19:58 -217.892895 0.108634 BFGS: 294 12:20:00 -217.896057 0.105889 BFGS: 295 12:20:01 -217.899199 0.100801 BFGS: 296 12:20:02 -217.902213 0.097858 BFGS: 297 12:20:02 -217.905237 0.093247 BFGS: 298 12:20:03 -217.908133 0.089694 BFGS: 299 12:20:04 -217.911051 0.085710 BFGS: 300 12:20:05 -217.913836 0.081707 BFGS: 301 12:20:06 -217.916241 0.078995 BFGS: 302 12:20:08 -217.918005 0.074741 BFGS: 303 12:20:10 -217.919042 0.081425 BFGS: 304 12:20:12 -217.923600 0.066217 BFGS: 305 12:20:14 -217.924298 0.062950 BFGS: 306 12:20:16 -217.927053 0.060565 BFGS: 307 12:20:17 -217.929260 0.060219 BFGS: 308 12:20:19 -217.931835 0.057727 BFGS: 309 12:20:21 -217.934168 0.059426 BFGS: 310 12:20:23 -217.936562 0.057739 BFGS: 311 12:20:24 -217.936460 0.074415 BFGS: 312 12:20:26 -217.938767 0.066502 BFGS: 313 12:20:27 -217.941186 0.059968 BFGS: 314 12:20:28 -217.943117 0.061620 BFGS: 315 12:20:29 -217.945346 0.064237 BFGS: 316 12:20:30 -217.947326 0.058156 BFGS: 317 12:20:30 -217.949390 0.059607 BFGS: 318 12:20:31 -217.951325 0.056319 BFGS: 319 12:20:32 -217.953242 0.056399 BFGS: 320 12:20:33 -217.955122 0.055155 BFGS: 321 12:20:34 -217.956886 0.054410 BFGS: 322 12:20:35 -217.958715 0.056474 BFGS: 323 12:20:36 -217.960367 0.055106 BFGS: 324 12:20:38 -217.962068 0.055517 BFGS: 325 12:20:40 -217.963663 0.054881 BFGS: 326 12:20:42 -217.965279 0.054078 BFGS: 327 12:20:44 -217.966806 0.053147 BFGS: 328 12:20:46 -217.968370 0.051594 BFGS: 329 12:20:48 -217.969831 0.049937 BFGS: 330 12:20:50 -217.971372 0.052217 BFGS: 331 12:20:52 -217.972776 0.054867 BFGS: 332 12:20:53 -217.974337 0.059056 BFGS: 333 12:20:54 -217.975798 0.061240 BFGS: 334 12:20:55 -217.977429 0.067228 BFGS: 335 12:20:56 -217.979015 0.068988 BFGS: 336 12:20:56 -217.980878 0.075624 BFGS: 337 12:20:57 -217.982813 0.077685 BFGS: 338 12:20:58 -217.985103 0.084129 BFGS: 339 12:20:58 -217.987571 0.086205 BFGS: 340 12:20:59 -217.990692 0.090960 BFGS: 341 12:21:00 -217.994274 0.089799 BFGS: 342 12:21:00 -217.998157 0.089857 BFGS: 343 12:21:01 -218.001853 0.088744 BFGS: 344 12:21:03 -218.007731 0.103479 BFGS: 345 12:21:05 -218.012965 0.121197 BFGS: 346 12:21:07 -218.016529 0.125861 BFGS: 347 12:21:07 -218.020034 0.125970 BFGS: 348 12:21:07 -218.022272 0.119021 BFGS: 349 12:21:07 -218.024206 0.112147 BFGS: 350 12:21:07 -218.025997 0.101986 BFGS: 351 12:21:07 -218.027601 0.093655 BFGS: 352 12:21:07 -218.029097 0.080441 BFGS: 353 12:21:08 -218.030422 0.070249 BFGS: 354 12:21:08 -218.031644 0.056320 BFGS: 355 12:21:08 -218.032717 0.052015 BFGS: 356 12:21:08 -218.033708 0.044350 BFGS: 357 12:21:08 -218.034527 0.044271 BFGS: 358 12:21:08 -218.035346 0.036821 BFGS: 359 12:21:08 -218.036127 0.037956 BFGS: 360 12:21:08 -218.036985 0.043681 BFGS: 361 12:21:09 -218.037812 0.053145 BFGS: 362 12:21:09 -218.038308 0.042734 BFGS: 363 12:21:09 -218.039170 0.041162 BFGS: 364 12:21:09 -218.039644 0.042355 BFGS: 365 12:21:09 -218.040214 0.040917 BFGS: 366 12:21:09 -218.040672 0.041775 BFGS: 367 12:21:09 -218.041061 0.034710 BFGS: 368 12:21:10 -218.041928 0.048109 BFGS: 369 12:21:10 -218.042827 0.059247 BFGS: 370 12:21:10 -218.043793 0.069663 BFGS: 371 12:21:10 -218.044930 0.088229 BFGS: 372 12:21:10 -218.046444 0.100957 BFGS: 373 12:21:10 -218.048363 0.106689 BFGS: 374 12:21:11 -218.049905 0.107521 BFGS: 375 12:21:11 -218.051400 0.107492 BFGS: 376 12:21:11 -218.052931 0.104940 BFGS: 377 12:21:11 -218.054520 0.101259 BFGS: 378 12:21:11 -218.056187 0.096415 BFGS: 379 12:21:11 -218.057937 0.093023 BFGS: 380 12:21:12 -218.059775 0.089848 BFGS: 381 12:21:12 -218.061695 0.086365 BFGS: 382 12:21:12 -218.063691 0.082514 BFGS: 383 12:21:12 -218.065742 0.078042 BFGS: 384 12:21:12 -218.067830 0.072975 BFGS: 385 12:21:12 -218.069911 0.071591 BFGS: 386 12:21:12 -218.071970 0.078114 BFGS: 387 12:21:13 -218.073902 0.082379 BFGS: 388 12:21:15 -218.075817 0.084395 BFGS: 389 12:21:16 -218.077162 0.077588 BFGS: 390 12:21:16 -218.078161 0.092602 BFGS: 391 12:21:17 -218.079361 0.053266 BFGS: 392 12:21:18 -218.080250 0.043992 BFGS: 393 12:21:19 -218.080963 0.033390 BFGS: 394 12:21:20 -218.081449 0.037011 BFGS: 395 12:21:22 -218.081686 0.024242 BFGS: 396 12:21:24 -218.081852 0.016274 BFGS: 397 12:21:26 -218.081978 0.013913 BFGS: 398 12:21:27 -218.082090 0.023600 BFGS: 399 12:21:29 -218.082244 0.028492 BFGS: 400 12:21:31 -218.082514 0.029543 BFGS: 401 12:21:33 -218.082923 0.034311 BFGS: 402 12:21:35 -218.083540 0.042684 BFGS: 403 12:21:37 -218.084347 0.046419 BFGS: 404 12:21:39 -218.085152 0.045244 BFGS: 405 12:21:41 -218.085933 0.039308 BFGS: 406 12:21:42 -218.086692 0.034853 BFGS: 407 12:21:42 -218.087376 0.037200 BFGS: 408 12:21:43 -218.088014 0.039651 BFGS: 409 12:21:44 -218.088555 0.039956 BFGS: 410 12:21:45 -218.089123 0.045042 BFGS: 411 12:21:45 -218.089567 0.036939 BFGS: 412 12:21:46 -218.090237 0.043226 BFGS: 413 12:21:47 -218.091098 0.051156 BFGS: 414 12:21:48 -218.092438 0.057241 BFGS: 415 12:21:48 -218.094247 0.061860 BFGS: 416 12:21:49 -218.096285 0.062066 BFGS: 417 12:21:50 -218.098378 0.062394 BFGS: 418 12:21:50 -218.100226 0.062191 BFGS: 419 12:21:51 -218.101965 0.065071 BFGS: 420 12:21:52 -218.103486 0.065737 BFGS: 421 12:21:52 -218.104981 0.065382 BFGS: 422 12:21:53 -218.106335 0.064454 BFGS: 423 12:21:54 -218.107714 0.062997 BFGS: 424 12:21:56 -218.108979 0.061527 BFGS: 425 12:21:57 -218.110300 0.059581 BFGS: 426 12:21:58 -218.111545 0.061116 BFGS: 427 12:22:00 -218.112853 0.065507 BFGS: 428 12:22:01 -218.114114 0.068671 BFGS: 429 12:22:03 -218.115442 0.073061 BFGS: 430 12:22:04 -218.116741 0.076179 BFGS: 431 12:22:05 -218.118117 0.080794 BFGS: 432 12:22:07 -218.119472 0.083728 BFGS: 433 12:22:08 -218.120919 0.088923 BFGS: 434 12:22:09 -218.122343 0.091420 BFGS: 435 12:22:11 -218.123875 0.097652 BFGS: 436 12:22:12 -218.125383 0.099732 BFGS: 437 12:22:13 -218.127001 0.106618 BFGS: 438 12:22:15 -218.128622 0.109435 BFGS: 439 12:22:16 -218.130326 0.115838 BFGS: 440 12:22:17 -218.132074 0.119908 BFGS: 441 12:22:19 -218.133879 0.125998 BFGS: 442 12:22:20 -218.135746 0.131072 BFGS: 443 12:22:21 -218.137653 0.137249 BFGS: 444 12:22:22 -218.139621 0.143224 BFGS: 445 12:22:24 -218.141165 0.149537 BFGS: 446 12:22:25 -218.143232 0.156838 BFGS: 447 12:22:26 -218.145291 0.163720 BFGS: 448 12:22:28 -218.147397 0.171460 BFGS: 449 12:22:30 -218.149503 0.179149 BFGS: 450 12:22:31 -218.151645 0.187354 BFGS: 451 12:22:33 -218.153783 0.195521 BFGS: 452 12:22:34 -218.155964 0.204120 BFGS: 453 12:22:36 -218.158127 0.212533 BFGS: 454 12:22:38 -218.160353 0.221471 BFGS: 455 12:22:40 -218.162530 0.229893 BFGS: 456 12:22:41 -218.164809 0.239162 BFGS: 457 12:22:43 -218.166992 0.247376 BFGS: 458 12:22:44 -218.169311 0.259340 BFGS: 459 12:22:46 -218.171513 0.268047 BFGS: 460 12:22:47 -218.173864 0.280879 BFGS: 461 12:22:48 -218.175625 0.292178 BFGS: 462 12:22:49 -218.178482 0.302423 BFGS: 463 12:22:49 -218.180716 0.313609 BFGS: 464 12:22:50 -218.183124 0.324353 BFGS: 465 12:22:51 -218.185354 0.335800 BFGS: 466 12:22:52 -218.187777 0.346574 BFGS: 467 12:22:53 -218.190016 0.357818 BFGS: 468 12:22:54 -218.192455 0.368640 BFGS: 469 12:22:56 -218.194715 0.379389 BFGS: 470 12:22:58 -218.197152 0.390449 BFGS: 471 12:23:00 -218.199493 0.400157 BFGS: 472 12:23:01 -218.201816 0.411447 BFGS: 473 12:23:03 -218.204353 0.420518 BFGS: 474 12:23:06 -218.206622 0.430643 BFGS: 475 12:23:09 -218.209351 0.439622 BFGS: 476 12:23:10 -218.211671 0.448052 BFGS: 477 12:23:12 -218.214688 0.456236 BFGS: 478 12:23:14 -218.217151 0.461830 BFGS: 479 12:23:17 -218.220493 0.469710 BFGS: 480 12:23:19 -218.223320 0.472946 BFGS: 481 12:23:21 -218.227150 0.477396 BFGS: 482 12:23:23 -218.231126 0.475258 BFGS: 483 12:23:25 -218.235772 0.475198 BFGS: 484 12:23:27 -218.240544 0.469640 BFGS: 485 12:23:30 -218.246176 0.464811 BFGS: 486 12:23:31 -218.252422 0.451803 BFGS: 487 12:23:33 -218.259332 0.441715 BFGS: 488 12:23:34 -218.267214 0.423320 BFGS: 489 12:23:35 -218.275763 0.407527 BFGS: 490 12:23:36 -218.285765 0.387134 BFGS: 491 12:23:38 -218.296311 0.365241 BFGS: 492 12:23:38 -218.308796 0.344200 BFGS: 493 12:23:39 -218.321319 0.317712 BFGS: 494 12:23:40 -218.336381 0.295529 BFGS: 495 12:23:41 -218.348744 0.268904 BFGS: 496 12:23:42 -218.365330 0.256150 BFGS: 497 12:23:43 -218.376461 0.246252 BFGS: 498 12:23:44 -218.386967 0.225039 BFGS: 499 12:23:45 -218.400287 0.214756 BFGS: 500 12:23:46 -218.407226 0.183216 BFGS: 501 12:23:47 -218.415199 0.159228 BFGS: 502 12:23:48 -218.420177 0.154175 BFGS: 503 12:23:48 -218.425317 0.125186 BFGS: 504 12:23:49 -218.434613 0.147175 BFGS: 505 12:23:50 -218.444057 0.119838 BFGS: 506 12:23:51 -218.452154 0.138958 BFGS: 507 12:23:52 -218.458590 0.136080 BFGS: 508 12:23:53 -218.463666 0.152522 BFGS: 509 12:23:54 -218.470355 0.155030 BFGS: 510 12:23:55 -218.476333 0.162716 BFGS: 511 12:23:56 -218.483711 0.155954 BFGS: 512 12:23:58 -218.491140 0.148670 BFGS: 513 12:24:01 -218.498540 0.139009 BFGS: 514 12:24:05 -218.505688 0.145052 BFGS: 515 12:24:07 -218.512099 0.147449 BFGS: 516 12:24:10 -218.518595 0.165374 BFGS: 517 12:24:10 -218.523990 0.165267 BFGS: 518 12:24:11 -218.529799 0.173037 BFGS: 519 12:24:12 -218.534907 0.178012 BFGS: 520 12:24:12 -218.540250 0.182241 BFGS: 521 12:24:13 -218.545401 0.188550 BFGS: 522 12:24:14 -218.550712 0.192905 BFGS: 523 12:24:14 -218.556161 0.201766 BFGS: 524 12:24:16 -218.561602 0.203723 BFGS: 525 12:24:17 -218.568488 0.217754 BFGS: 526 12:24:18 -218.573277 0.212644 BFGS: 527 12:24:18 -218.580684 0.226455 BFGS: 528 12:24:18 -218.587204 0.228750 BFGS: 529 12:24:19 -218.593446 0.234187 BFGS: 530 12:24:21 -218.601161 0.235422 BFGS: 531 12:24:24 -218.609158 0.238244 BFGS: 532 12:24:28 -218.617647 0.234353 BFGS: 533 12:24:32 -218.626596 0.229771 BFGS: 534 12:24:35 -218.635920 0.217052 BFGS: 535 12:24:37 -218.645367 0.198355 BFGS: 536 12:24:41 -218.654115 0.183402 BFGS: 537 12:24:46 -218.661619 0.154393 BFGS: 538 12:24:50 -218.667347 0.105975 BFGS: 539 12:24:55 -218.671224 0.074536 BFGS: 540 12:24:57 -218.674657 0.042835 BFGS: 541 12:24:59 -218.676016 0.062762 BFGS: 542 12:25:01 -218.677080 0.061615 BFGS: 543 12:25:03 -218.678192 0.058337 BFGS: 544 12:25:05 -218.679109 0.053343 BFGS: 545 12:25:07 -218.679922 0.055884 BFGS: 546 12:25:09 -218.680603 0.052934 BFGS: 547 12:25:11 -218.681127 0.057986 BFGS: 548 12:25:14 -218.681785 0.066486 BFGS: 549 12:25:15 -218.682477 0.076829 BFGS: 550 12:25:16 -218.683360 0.080816 BFGS: 551 12:25:17 -218.684191 0.082984 BFGS: 552 12:25:18 -218.683246 0.080751 BFGS: 553 12:25:19 -218.688795 0.103819 BFGS: 554 12:25:20 -218.689258 0.101187 BFGS: 555 12:25:22 -218.694700 0.096244 BFGS: 556 12:25:23 -218.697395 0.085485 BFGS: 557 12:25:25 -218.700961 0.078659 BFGS: 558 12:25:26 -218.705210 0.077714 BFGS: 559 12:25:28 -218.709019 0.078829 BFGS: 560 12:25:29 -218.713150 0.082198 BFGS: 561 12:25:30 -218.716303 0.084736 BFGS: 562 12:25:31 -218.719420 0.083645 BFGS: 563 12:25:32 -218.721784 0.090267 BFGS: 564 12:25:33 -218.723782 0.092343 BFGS: 565 12:25:34 -218.725644 0.096871 BFGS: 566 12:25:35 -218.727149 0.092592 BFGS: 567 12:25:36 -218.728595 0.090224 BFGS: 568 12:25:37 -218.729872 0.080857 BFGS: 569 12:25:38 -218.731153 0.070874 BFGS: 570 12:25:39 -218.732436 0.058591 BFGS: 571 12:25:40 -218.733882 0.045270 BFGS: 572 12:25:41 -218.734406 0.038379 BFGS: 573 12:25:41 -218.731974 0.064916 BFGS: 574 12:25:42 -218.734582 0.036616 BFGS: 575 12:25:43 -218.734834 0.025346 BFGS: 576 12:25:44 -218.735067 0.022503 BFGS: 577 12:25:44 -218.735223 0.029143 BFGS: 578 12:25:45 -218.733478 0.033121 BFGS: 579 12:25:46 -218.733562 0.030397 BFGS: 580 12:25:47 -218.735521 0.033809 BFGS: 581 12:25:47 -218.735646 0.031855 BFGS: 582 12:25:48 -218.733762 0.029818 BFGS: 583 12:25:49 -218.731552 0.032183 BFGS: 584 12:25:50 -218.734939 0.051009 BFGS: 585 12:25:50 -218.734039 0.048262 BFGS: 586 12:25:51 -218.737304 0.055156 BFGS: 587 12:25:52 -218.739171 0.045026 BFGS: 588 12:25:53 -218.741178 0.047445 BFGS: 589 12:25:53 -218.744669 0.050066 BFGS: 590 12:25:54 -218.745600 0.033119 BFGS: 591 12:25:55 -218.746036 0.042222 BFGS: 592 12:25:55 -218.745956 0.029153 BFGS: 593 12:25:56 -218.746485 0.011042 BFGS: 594 12:25:57 -218.746569 0.013849 BFGS: 595 12:25:57 -218.746621 0.015866 BFGS: 596 12:25:58 -218.746671 0.014804 BFGS: 597 12:25:59 -218.746723 0.011557 BFGS: 598 12:25:59 -218.746750 0.011251 BFGS: 599 12:26:00 -218.746770 0.011846 BFGS: 600 12:26:01 -218.746800 0.012153 BFGS: 601 12:26:01 -218.746852 0.011982 BFGS: 602 12:26:02 -218.746948 0.014504 BFGS: 603 12:26:03 -218.747125 0.021071 BFGS: 604 12:26:05 -218.747450 0.032758 BFGS: 605 12:26:06 -218.748023 0.047799 BFGS: 606 12:26:06 -218.748797 0.055132 BFGS: 607 12:26:07 -218.749567 0.049966 BFGS: 608 12:26:07 -218.750295 0.034914 BFGS: 609 12:26:07 -218.750848 0.019690 BFGS: 610 12:26:08 -218.751009 0.014730 BFGS: 611 12:26:10 -218.750828 0.030334 BFGS: 612 12:26:11 -218.751117 0.010976 BFGS: 613 12:26:13 -218.751151 0.011520 BFGS: 614 12:26:15 -218.751229 0.015903 BFGS: 615 12:26:17 -218.751277 0.016094 BFGS: 616 12:26:18 -218.751356 0.012417 BFGS: 617 12:26:19 -218.751416 0.008958 BFGS: 618 12:26:20 -218.751449 0.005910 BFGS: 619 12:26:21 -218.751460 0.005120 BFGS: 620 12:26:23 -218.751463 0.003528 BFGS: 621 12:26:24 -218.751465 0.002954 BFGS: 622 12:26:25 -218.751465 0.002820 BFGS: 623 12:26:27 -218.751466 0.002993 BFGS: 624 12:26:28 -218.751467 0.003269 BFGS: 625 12:26:30 -218.751469 0.003587 BFGS: 626 12:26:31 -218.751473 0.003627 BFGS: 627 12:26:33 -218.751480 0.004548 BFGS: 628 12:26:36 -218.751488 0.005510 BFGS: 629 12:26:38 -218.751498 0.005746 BFGS: 630 12:26:39 -218.751510 0.005991 BFGS: 631 12:26:41 -218.751526 0.006824 BFGS: 632 12:26:43 -218.751550 0.008930 BFGS: 633 12:26:45 -218.751580 0.010260 BFGS: 634 12:26:47 -218.751609 0.009122 BFGS: 635 12:26:50 -218.751628 0.005172 BFGS: 636 12:26:52 -218.751636 0.002427 BFGS: 637 12:26:53 -218.751638 0.001079 BFGS: 638 12:26:54 -218.751639 0.000849 BFGS: 639 12:26:55 -218.751640 0.000449 BFGS: 640 12:26:56 -218.751640 0.000451 BFGS: 641 12:26:57 -218.751640 0.000466 BFGS: 642 12:26:58 -218.751640 0.000467 BFGS: 643 12:26:59 -218.751640 0.000472 BFGS: 644 12:27:00 -218.751640 0.000471 BFGS: 645 12:27:01 -218.751640 0.000465 BFGS: 646 12:27:01 -218.751640 0.000570 BFGS: 647 12:27:02 -218.751640 0.000833 BFGS: 648 12:27:03 -218.751641 0.001358 BFGS: 649 12:27:03 -218.751642 0.002082 BFGS: 650 12:27:04 -218.751645 0.002612 BFGS: 651 12:27:05 -218.751649 0.002283 BFGS: 652 12:27:05 -218.751652 0.001260 BFGS: 653 12:27:06 -218.751653 0.000396 BFGS: 654 12:27:07 -218.751653 0.000129 BFGS: 655 12:27:07 -218.751653 0.000059 BFGS: 656 12:27:08 -218.751653 0.000023 BFGS: 657 12:27:09 -218.751653 0.000022 BFGS: 658 12:27:09 -218.751653 0.000022 BFGS: 659 12:27:10 -218.751653 0.000022 BFGS: 660 12:27:11 -218.751653 0.000022 BFGS: 661 12:27:11 -218.751653 0.000021 BFGS: 662 12:27:12 -218.751653 0.000021 BFGS: 663 12:27:12 -218.751653 0.000030 BFGS: 664 12:27:12 -218.751653 0.000052 BFGS: 665 12:27:13 -218.751653 0.000088 BFGS: 666 12:27:13 -218.751653 0.000133 BFGS: 667 12:27:14 -218.751653 0.000166 BFGS: 668 12:27:14 -218.751653 0.000141 BFGS: 669 12:27:15 -218.751653 0.000064 BFGS: 670 12:27:15 -218.751653 0.000013 BFGS: 671 12:27:16 -218.751653 0.000002 BFGS: 672 12:27:17 -218.751653 0.000001 BFGS: 673 12:27:18 -218.751653 0.000000 BFGS: 674 12:27:18 -218.751653 0.000000 BFGS: 675 12:27:19 -218.751653 0.000000 BFGS: 676 12:27:20 -218.751653 0.000000 BFGS: 677 12:27:20 -218.751653 0.000000 Minimization converged after 677 steps. Maximum force component: 7.890512662463898e-09 eV/Angstrom Maximum stress component: 7.492464401286797e-11 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.78911553e-01 5.87046346e-01 3.25423730e-01] [3.21088447e-01 8.70463463e-02 1.74576270e-01] [3.21088447e-01 4.12953654e-01 6.74576270e-01] [6.78911553e-01 9.12953654e-01 8.25423730e-01] [8.93242123e-01 8.01420777e-01 6.36385727e-01] [1.06757877e-01 3.01420777e-01 8.63614273e-01] [1.06757877e-01 1.98579223e-01 3.63614273e-01] [8.93242123e-01 6.98579223e-01 1.36385727e-01] [2.31427036e-01 8.40856415e-01 7.41359252e-01] [7.68572964e-01 3.40856415e-01 7.58640748e-01] [7.68572964e-01 1.59143585e-01 2.58640748e-01] [2.31427036e-01 6.59143585e-01 2.41359252e-01] [6.27843995e-01 4.95812434e-01 3.75007984e-01] [3.72156005e-01 9.95812434e-01 1.24992016e-01] [3.72156005e-01 5.04187566e-01 6.24992016e-01] [6.27843995e-01 4.18756616e-03 8.75007984e-01] [8.15948704e-01 4.99398341e-01 3.88286513e-01] [1.84051296e-01 9.99398341e-01 1.11713487e-01] [1.84051296e-01 5.00601659e-01 6.11713487e-01] [8.15948704e-01 6.01659397e-04 8.88286513e-01] [5.43668428e-01 5.54351413e-01 1.42888985e-01] [4.56331572e-01 5.43514129e-02 3.57111015e-01] [4.56331572e-01 4.45648587e-01 8.57111015e-01] [5.43668428e-01 9.45648587e-01 6.42888985e-01] [8.39056818e-01 7.51342697e-01 7.02557292e-01] [1.60943182e-01 2.51342697e-01 7.97442708e-01] [1.60943182e-01 2.48657303e-01 2.97442708e-01] [8.39056818e-01 7.48657303e-01 2.02557292e-01] [8.92286626e-01 9.39970368e-01 6.76981877e-01] [1.07713374e-01 4.39970368e-01 8.23018123e-01] [1.07713374e-01 6.00296321e-02 3.23018123e-01] [8.92286626e-01 5.60029632e-01 1.76981877e-01] [2.61947099e-01 9.84447445e-01 7.84364656e-01] [7.38052901e-01 4.84447445e-01 7.15635344e-01] [7.38052901e-01 1.55525550e-02 2.15635344e-01] [2.61947099e-01 5.15552555e-01 2.84364656e-01] [1.51501885e-01 8.59854972e-01 5.72793726e-01] [8.48498115e-01 3.59854972e-01 9.27206274e-01] [8.48498115e-01 1.40145028e-01 4.27206274e-01] [1.51501885e-01 6.40145028e-01 7.27937263e-02] [4.04645991e-01 8.01896185e-01 8.38007355e-01] [5.95354009e-01 3.01896185e-01 6.61992645e-01] [5.95354009e-01 1.98103815e-01 1.61992645e-01] [4.04645991e-01 6.98103815e-01 3.38007355e-01] [7.29986349e-01 7.71652753e-01 3.95861902e-01] [2.70013651e-01 2.71652753e-01 1.04138098e-01] [2.70013651e-01 2.28347247e-01 6.04138098e-01] [7.29986349e-01 7.28347247e-01 8.95861902e-01] [1.15568522e-01 7.35123551e-01 7.61365498e-01] [8.84431478e-01 2.35123551e-01 7.38634502e-01] [8.84431478e-01 2.64876449e-01 2.38634502e-01] [1.15568522e-01 7.64876449e-01 2.61365498e-01]] cellpar = Cell([[9.069195333049974, 1.0710903289394597e-17, 0.9853573849582833], [1.086629288021607e-17, 7.467966082570745, 1.2419886796742009e-16], [-7.667410135085447, 6.30774892876553e-17, 5.073899688494383]]) forces = [[-3.71641902e-09 2.87688357e-09 8.97668371e-10] [ 3.71641902e-09 2.87688357e-09 -8.97668371e-10] [ 3.71641902e-09 -2.87688357e-09 -8.97668371e-10] [-3.71641902e-09 -2.87688357e-09 8.97668371e-10] [-5.51185576e-09 4.95172373e-09 1.01299988e-09] [ 5.51185576e-09 4.95172373e-09 -1.01299988e-09] [ 5.51185576e-09 -4.95172373e-09 -1.01299988e-09] [-5.51185576e-09 -4.95172373e-09 1.01299988e-09] [-7.89051266e-09 -7.48054981e-10 1.16759217e-09] [ 7.89051266e-09 -7.48054981e-10 -1.16759217e-09] [ 7.89051266e-09 7.48054981e-10 -1.16759217e-09] [-7.89051266e-09 7.48054981e-10 1.16759217e-09] [ 2.32600352e-09 -5.96184262e-11 -2.50390570e-10] [-2.32600352e-09 -5.96184262e-11 2.50390570e-10] [-2.32600352e-09 5.96184262e-11 2.50390570e-10] [ 2.32600352e-09 5.96184262e-11 -2.50390570e-10] [ 6.18424910e-10 -1.70499462e-09 1.05583452e-09] [-6.18424910e-10 -1.70499462e-09 -1.05583452e-09] [-6.18424910e-10 1.70499462e-09 -1.05583452e-09] [ 6.18424910e-10 1.70499462e-09 1.05583452e-09] [-1.31253801e-10 -7.30915035e-10 -1.24445665e-10] [ 1.31253801e-10 -7.30915035e-10 1.24445665e-10] [ 1.31253801e-10 7.30915035e-10 1.24445665e-10] [-1.31253801e-10 7.30915035e-10 -1.24445665e-10] [ 2.92532860e-10 -2.46976075e-09 8.01726567e-10] [-2.92532860e-10 -2.46976075e-09 -8.01726567e-10] [-2.92532860e-10 2.46976075e-09 -8.01726567e-10] [ 2.92532860e-10 2.46976075e-09 8.01726567e-10] [ 2.91690145e-09 -1.37584875e-09 1.66356759e-09] [-2.91690145e-09 -1.37584875e-09 -1.66356759e-09] [-2.91690145e-09 1.37584875e-09 -1.66356759e-09] [ 2.91690145e-09 1.37584875e-09 1.66356759e-09] [ 4.36455093e-10 -1.93619420e-09 3.85896991e-10] [-4.36455093e-10 -1.93619420e-09 -3.85896991e-10] [-4.36455093e-10 1.93619420e-09 -3.85896991e-10] [ 4.36455093e-10 1.93619420e-09 3.85896991e-10] [ 1.15275801e-09 -6.05462096e-10 -1.73400344e-09] [-1.15275801e-09 -6.05462096e-10 1.73400344e-09] [-1.15275801e-09 6.05462096e-10 1.73400344e-09] [ 1.15275801e-09 6.05462096e-10 -1.73400344e-09] [-3.63028763e-10 8.28301821e-11 -1.39061758e-10] [ 3.63028763e-10 8.28301821e-11 1.39061758e-10] [ 3.63028763e-10 -8.28301821e-11 1.39061758e-10] [-3.63028763e-10 -8.28301821e-11 -1.39061758e-10] [ 3.00751554e-09 -1.72557244e-09 -3.90717001e-09] [-3.00751554e-09 -1.72557244e-09 3.90717001e-09] [-3.00751554e-09 1.72557244e-09 3.90717001e-09] [ 3.00751554e-09 1.72557244e-09 -3.90717001e-09] [ 6.44654770e-09 3.00876479e-09 7.85056971e-11] [-6.44654770e-09 3.00876479e-09 -7.85056971e-11] [-6.44654770e-09 -3.00876479e-09 -7.85056971e-11] [ 6.44654770e-09 -3.00876479e-09 7.85056971e-11]] stress = [ 6.01213535e-11 1.90258380e-11 -7.49246440e-11 -4.31604382e-27 6.46052344e-11 -6.73887328e-29] energy per atom = -4.169613298775444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0