element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', '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: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 09:34:53 -629.971423 24.993702 BFGS: 1 09:34:54 -758.116980 17.090028 BFGS: 2 09:34:55 -812.206972 13.093234 BFGS: 3 09:34:55 -844.042797 8.175203 BFGS: 4 09:34:56 -860.629731 4.948838 BFGS: 5 09:34:58 -871.276440 5.154787 BFGS: 6 09:35:00 -880.150601 4.957447 BFGS: 7 09:35:02 -887.290896 4.755578 BFGS: 8 09:35:03 -892.880004 4.655643 BFGS: 9 09:35:04 -897.740137 4.307635 BFGS: 10 09:35:06 -901.915146 4.098244 BFGS: 11 09:35:07 -905.617870 3.721058 BFGS: 12 09:35:09 -908.938763 3.519790 BFGS: 13 09:35:10 -911.968337 3.138234 BFGS: 14 09:35:12 -914.702564 2.912785 BFGS: 15 09:35:13 -917.224896 2.602037 BFGS: 16 09:35:14 -919.538109 2.362192 BFGS: 17 09:35:15 -921.667789 2.151490 BFGS: 18 09:35:16 -923.610739 2.051444 BFGS: 19 09:35:17 -925.367794 1.931844 BFGS: 20 09:35:18 -926.932525 1.790253 BFGS: 21 09:35:18 -928.313603 1.634294 BFGS: 22 09:35:19 -929.523977 1.468456 BFGS: 23 09:35:20 -930.569358 1.289449 BFGS: 24 09:35:22 -931.459824 1.111103 BFGS: 25 09:35:23 -932.215315 0.954471 BFGS: 26 09:35:23 -932.857975 0.891916 BFGS: 27 09:35:24 -933.406417 0.835349 BFGS: 28 09:35:25 -933.876147 0.783961 BFGS: 29 09:35:27 -934.280570 0.737171 BFGS: 30 09:35:27 -934.631040 0.694723 BFGS: 31 09:35:29 -934.937246 0.656442 BFGS: 32 09:35:30 -935.207373 0.622275 BFGS: 33 09:35:32 -935.448405 0.592198 BFGS: 34 09:35:33 -935.666335 0.566218 BFGS: 35 09:35:34 -935.866362 0.544326 BFGS: 36 09:35:35 -936.052975 0.526487 BFGS: 37 09:35:36 -936.229953 0.512608 BFGS: 38 09:35:37 -936.400307 0.502533 BFGS: 39 09:35:38 -936.566242 0.522754 BFGS: 40 09:35:39 -936.729156 0.557036 BFGS: 41 09:35:41 -936.889729 0.578974 BFGS: 42 09:35:42 -937.048045 0.588414 BFGS: 43 09:35:44 -937.203736 0.586005 BFGS: 44 09:35:45 -937.356114 0.572914 BFGS: 45 09:35:47 -937.504284 0.550666 BFGS: 46 09:35:48 -937.647235 0.523994 BFGS: 47 09:35:49 -937.783918 0.533838 BFGS: 48 09:35:50 -937.913320 0.543781 BFGS: 49 09:35:51 -938.034539 0.553299 BFGS: 50 09:35:52 -938.146871 0.561861 BFGS: 51 09:35:53 -938.249889 0.568957 BFGS: 52 09:35:54 -938.341744 0.592781 BFGS: 53 09:35:55 -938.426071 0.609928 BFGS: 54 09:35:56 -938.505111 0.610832 BFGS: 55 09:35:57 -938.574949 0.604830 BFGS: 56 09:35:58 -938.636284 0.595198 BFGS: 57 09:35:58 -938.691252 0.583416 BFGS: 58 09:35:59 -938.741941 0.570589 BFGS: 59 09:36:00 -938.789948 0.557566 BFGS: 60 09:36:01 -938.836314 0.545006 BFGS: 61 09:36:01 -938.881656 0.533300 BFGS: 62 09:36:03 -938.926321 0.522632 BFGS: 63 09:36:04 -938.970519 0.513012 BFGS: 64 09:36:05 -939.014402 0.504356 BFGS: 65 09:36:06 -939.058090 0.496536 BFGS: 66 09:36:07 -939.101689 0.489412 BFGS: 67 09:36:08 -939.145285 0.482858 BFGS: 68 09:36:08 -939.188946 0.476768 BFGS: 69 09:36:10 -939.232724 0.471054 BFGS: 70 09:36:11 -939.276655 0.465648 BFGS: 71 09:36:12 -939.320762 0.460495 BFGS: 72 09:36:13 -939.365055 0.455552 BFGS: 73 09:36:14 -939.409539 0.450786 BFGS: 74 09:36:15 -939.454211 0.446171 BFGS: 75 09:36:16 -939.499063 0.441685 BFGS: 76 09:36:17 -939.544084 0.437311 BFGS: 77 09:36:17 -939.589262 0.433035 BFGS: 78 09:36:18 -939.634582 0.428846 BFGS: 79 09:36:19 -939.680029 0.437448 BFGS: 80 09:36:20 -939.725584 0.446626 BFGS: 81 09:36:21 -939.771233 0.455046 BFGS: 82 09:36:22 -939.816959 0.462755 BFGS: 83 09:36:23 -939.862744 0.469798 BFGS: 84 09:36:25 -939.908573 0.476215 BFGS: 85 09:36:26 -939.954430 0.482046 BFGS: 86 09:36:28 -940.000299 0.487324 BFGS: 87 09:36:29 -940.046165 0.492083 BFGS: 88 09:36:29 -940.092014 0.496353 BFGS: 89 09:36:30 -940.137832 0.500161 BFGS: 90 09:36:30 -940.183604 0.503532 BFGS: 91 09:36:31 -940.229317 0.506490 BFGS: 92 09:36:32 -940.274958 0.509057 BFGS: 93 09:36:33 -940.320515 0.511253 BFGS: 94 09:36:34 -940.365976 0.513097 BFGS: 95 09:36:35 -940.411329 0.514605 BFGS: 96 09:36:36 -940.456562 0.515794 BFGS: 97 09:36:37 -940.501664 0.516679 BFGS: 98 09:36:38 -940.546624 0.517272 BFGS: 99 09:36:39 -940.591432 0.517588 BFGS: 100 09:36:40 -940.636125 0.517687 BFGS: 101 09:36:41 -940.680763 0.517640 BFGS: 102 09:36:42 -940.725206 0.516940 BFGS: 103 09:36:43 -940.769302 0.515890 BFGS: 104 09:36:44 -940.813039 0.514585 BFGS: 105 09:36:45 -940.856421 0.513085 BFGS: 106 09:36:46 -940.899456 0.511434 BFGS: 107 09:36:47 -940.942157 0.509662 BFGS: 108 09:36:48 -940.984536 0.507796 BFGS: 109 09:36:49 -941.026605 0.505853 BFGS: 110 09:36:50 -941.068376 0.503851 BFGS: 111 09:36:51 -941.109860 0.501801 BFGS: 112 09:36:52 -941.151066 0.499714 BFGS: 113 09:36:53 -941.192004 0.497599 BFGS: 114 09:36:54 -941.232683 0.495461 BFGS: 115 09:36:55 -941.273111 0.493307 BFGS: 116 09:36:56 -941.313294 0.491141 BFGS: 117 09:36:57 -941.353241 0.488966 BFGS: 118 09:36:58 -941.392957 0.486786 BFGS: 119 09:36:59 -941.432449 0.484602 BFGS: 120 09:37:00 -941.471722 0.482416 BFGS: 121 09:37:01 -941.510780 0.480230 BFGS: 122 09:37:01 -941.549629 0.478045 BFGS: 123 09:37:02 -941.588273 0.475862 BFGS: 124 09:37:03 -941.626716 0.473681 BFGS: 125 09:37:04 -941.664962 0.471503 BFGS: 126 09:37:06 -941.703015 0.469328 BFGS: 127 09:37:07 -941.740877 0.467157 BFGS: 128 09:37:08 -941.778552 0.464989 BFGS: 129 09:37:09 -941.816042 0.462825 BFGS: 130 09:37:10 -941.853350 0.460664 BFGS: 131 09:37:11 -941.890479 0.458508 BFGS: 132 09:37:12 -941.927431 0.456355 BFGS: 133 09:37:13 -941.964207 0.454206 BFGS: 134 09:37:13 -942.000811 0.452061 BFGS: 135 09:37:15 -942.037244 0.449920 BFGS: 136 09:37:16 -942.073508 0.447782 BFGS: 137 09:37:17 -942.109603 0.445648 BFGS: 138 09:37:18 -942.145533 0.443517 BFGS: 139 09:37:19 -942.181298 0.441390 BFGS: 140 09:37:20 -942.216900 0.439267 BFGS: 141 09:37:21 -942.252339 0.437147 BFGS: 142 09:37:22 -942.287618 0.435030 BFGS: 143 09:37:23 -942.322737 0.432916 BFGS: 144 09:37:24 -942.357697 0.430806 BFGS: 145 09:37:25 -942.392499 0.428699 BFGS: 146 09:37:26 -942.427145 0.426595 BFGS: 147 09:37:27 -942.461635 0.424494 BFGS: 148 09:37:28 -942.495970 0.422396 BFGS: 149 09:37:29 -942.530150 0.420301 BFGS: 150 09:37:30 -942.564178 0.418210 BFGS: 151 09:37:32 -942.598052 0.416121 BFGS: 152 09:37:33 -942.631774 0.414035 BFGS: 153 09:37:34 -942.665345 0.411953 BFGS: 154 09:37:35 -942.698765 0.409873 BFGS: 155 09:37:36 -942.732034 0.407797 BFGS: 156 09:37:37 -942.765154 0.405723 BFGS: 157 09:37:39 -942.798124 0.403652 BFGS: 158 09:37:40 -942.830946 0.401584 BFGS: 159 09:37:42 -942.863619 0.399520 BFGS: 160 09:37:42 -942.896145 0.397458 BFGS: 161 09:37:44 -942.928523 0.395399 BFGS: 162 09:37:45 -942.960754 0.393343 BFGS: 163 09:37:47 -942.992839 0.391290 BFGS: 164 09:37:48 -943.024777 0.389240 BFGS: 165 09:37:49 -943.056569 0.387193 BFGS: 166 09:37:50 -943.088216 0.385149 BFGS: 167 09:37:51 -943.119718 0.383108 BFGS: 168 09:37:52 -943.151074 0.381070 BFGS: 169 09:37:53 -943.182287 0.379035 BFGS: 170 09:37:54 -943.213354 0.377003 BFGS: 171 09:37:55 -943.244278 0.374974 BFGS: 172 09:37:57 -943.275058 0.372948 BFGS: 173 09:37:58 -943.305695 0.370925 BFGS: 174 09:37:58 -943.336188 0.368905 BFGS: 175 09:37:59 -943.366539 0.366888 BFGS: 176 09:37:59 -943.396746 0.364874 BFGS: 177 09:38:01 -943.426812 0.362863 BFGS: 178 09:38:02 -943.456735 0.360855 BFGS: 179 09:38:03 -943.486516 0.358851 BFGS: 180 09:38:04 -943.516155 0.356849 BFGS: 181 09:38:05 -943.545653 0.354851 BFGS: 182 09:38:06 -943.575009 0.352856 BFGS: 183 09:38:07 -943.604224 0.350863 BFGS: 184 09:38:07 -943.633298 0.348874 BFGS: 185 09:38:08 -943.662232 0.346888 BFGS: 186 09:38:09 -943.691024 0.344906 BFGS: 187 09:38:10 -943.719677 0.342926 BFGS: 188 09:38:10 -943.748189 0.340949 BFGS: 189 09:38:10 -943.776561 0.338976 BFGS: 190 09:38:10 -943.804794 0.337006 BFGS: 191 09:38:11 -943.832886 0.335039 BFGS: 192 09:38:11 -943.860840 0.333075 BFGS: 193 09:38:12 -943.888654 0.331114 BFGS: 194 09:38:12 -943.916328 0.329157 BFGS: 195 09:38:13 -943.943864 0.327203 BFGS: 196 09:38:13 -943.971261 0.325252 BFGS: 197 09:38:14 -943.998520 0.323304 BFGS: 198 09:38:15 -944.025639 0.321359 BFGS: 199 09:38:17 -944.052621 0.319418 BFGS: 200 09:38:17 -944.079464 0.317480 BFGS: 201 09:38:18 -944.106170 0.315545 BFGS: 202 09:38:18 -944.132737 0.313613 BFGS: 203 09:38:19 -944.159167 0.311685 BFGS: 204 09:38:19 -944.185459 0.309760 BFGS: 205 09:38:20 -944.211614 0.307838 BFGS: 206 09:38:21 -944.237632 0.305919 BFGS: 207 09:38:23 -944.263512 0.304004 BFGS: 208 09:38:25 -944.289256 0.302092 BFGS: 209 09:38:26 -944.314863 0.300183 BFGS: 210 09:38:27 -944.340333 0.298278 BFGS: 211 09:38:27 -944.365666 0.296375 BFGS: 212 09:38:28 -944.390863 0.294477 BFGS: 213 09:38:29 -944.415924 0.292581 BFGS: 214 09:38:31 -944.440849 0.290689 BFGS: 215 09:38:32 -944.465638 0.288800 BFGS: 216 09:38:32 -944.490291 0.286914 BFGS: 217 09:38:33 -944.514808 0.285032 BFGS: 218 09:38:33 -944.539190 0.283152 BFGS: 219 09:38:34 -944.563436 0.281277 BFGS: 220 09:38:34 -944.587547 0.279404 BFGS: 221 09:38:34 -944.611523 0.277535 BFGS: 222 09:38:35 -944.635364 0.275670 BFGS: 223 09:38:37 -944.659070 0.273807 BFGS: 224 09:38:38 -944.682641 0.271948 BFGS: 225 09:38:39 -944.706078 0.270092 BFGS: 226 09:38:41 -944.729380 0.268240 BFGS: 227 09:38:42 -944.752547 0.266391 BFGS: 228 09:38:43 -944.775581 0.264545 BFGS: 229 09:38:43 -944.798480 0.262703 BFGS: 230 09:38:45 -944.821245 0.260864 BFGS: 231 09:38:45 -944.843877 0.259029 BFGS: 232 09:38:46 -944.866374 0.257197 BFGS: 233 09:38:46 -944.888738 0.255368 BFGS: 234 09:38:47 -944.910968 0.253543 BFGS: 235 09:38:48 -944.933065 0.251721 BFGS: 236 09:38:48 -944.955029 0.249902 BFGS: 237 09:38:49 -944.976860 0.248087 BFGS: 238 09:38:50 -944.998557 0.246275 BFGS: 239 09:38:51 -945.020122 0.244467 BFGS: 240 09:38:52 -945.041553 0.242662 BFGS: 241 09:38:54 -945.062852 0.240860 BFGS: 242 09:38:55 -945.084018 0.239062 BFGS: 243 09:38:55 -945.105052 0.237267 BFGS: 244 09:38:56 -945.125954 0.235476 BFGS: 245 09:38:57 -945.146723 0.233688 BFGS: 246 09:38:58 -945.167360 0.231903 BFGS: 247 09:38:59 -945.187865 0.230122 BFGS: 248 09:39:00 -945.208238 0.228345 BFGS: 249 09:39:01 -945.228479 0.226571 BFGS: 250 09:39:02 -945.248588 0.224800 BFGS: 251 09:39:03 -945.268566 0.223033 BFGS: 252 09:39:04 -945.288412 0.221269 BFGS: 253 09:39:05 -945.308127 0.219509 BFGS: 254 09:39:06 -945.327710 0.217752 BFGS: 255 09:39:06 -945.347162 0.215998 BFGS: 256 09:39:07 -945.366483 0.214248 BFGS: 257 09:39:08 -945.385673 0.212502 BFGS: 258 09:39:09 -945.404732 0.210759 BFGS: 259 09:39:09 -945.423660 0.209019 BFGS: 260 09:39:10 -945.442458 0.207283 BFGS: 261 09:39:12 -945.461124 0.205551 BFGS: 262 09:39:12 -945.479660 0.203822 BFGS: 263 09:39:13 -945.498066 0.202096 BFGS: 264 09:39:14 -945.516341 0.200374 BFGS: 265 09:39:15 -945.534486 0.198656 BFGS: 266 09:39:16 -945.552501 0.196941 BFGS: 267 09:39:16 -945.570385 0.195229 BFGS: 268 09:39:17 -945.588139 0.193521 BFGS: 269 09:39:18 -945.605764 0.191817 BFGS: 270 09:39:19 -945.623259 0.190116 BFGS: 271 09:39:19 -945.640623 0.188418 BFGS: 272 09:39:21 -945.657858 0.186724 BFGS: 273 09:39:21 -945.674964 0.185034 BFGS: 274 09:39:22 -945.691940 0.183347 BFGS: 275 09:39:22 -945.708786 0.181664 BFGS: 276 09:39:23 -945.725503 0.179984 BFGS: 277 09:39:24 -945.742091 0.178308 BFGS: 278 09:39:25 -945.758549 0.176636 BFGS: 279 09:39:26 -945.774878 0.174967 BFGS: 280 09:39:27 -945.791078 0.173301 BFGS: 281 09:39:28 -945.807149 0.171639 BFGS: 282 09:39:29 -945.823092 0.169981 BFGS: 283 09:39:30 -945.838905 0.168326 BFGS: 284 09:39:30 -945.854589 0.167162 BFGS: 285 09:39:32 -945.870145 0.166523 BFGS: 286 09:39:32 -945.885572 0.165875 BFGS: 287 09:39:34 -945.900870 0.165219 BFGS: 288 09:39:35 -945.916040 0.164555 BFGS: 289 09:39:36 -945.931081 0.163882 BFGS: 290 09:39:37 -945.945994 0.163201 BFGS: 291 09:39:38 -945.960779 0.162512 BFGS: 292 09:39:38 -945.975435 0.161815 BFGS: 293 09:39:39 -945.989963 0.161110 BFGS: 294 09:39:39 -946.004363 0.160396 BFGS: 295 09:39:40 -946.018634 0.159675 BFGS: 296 09:39:41 -946.032778 0.158945 BFGS: 297 09:39:43 -946.046794 0.158208 BFGS: 298 09:39:44 -946.060681 0.157462 BFGS: 299 09:39:45 -946.074441 0.156709 BFGS: 300 09:39:46 -946.088073 0.155947 BFGS: 301 09:39:47 -946.101577 0.155177 BFGS: 302 09:39:48 -946.114954 0.154400 BFGS: 303 09:39:49 -946.128202 0.153615 BFGS: 304 09:39:50 -946.141324 0.152821 BFGS: 305 09:39:51 -946.154317 0.152020 BFGS: 306 09:39:52 -946.167183 0.151211 BFGS: 307 09:39:53 -946.179922 0.150394 BFGS: 308 09:39:54 -946.192533 0.149569 BFGS: 309 09:39:54 -946.205016 0.148736 BFGS: 310 09:39:55 -946.217373 0.147896 BFGS: 311 09:39:56 -946.229602 0.147047 BFGS: 312 09:39:57 -946.241703 0.146191 BFGS: 313 09:39:57 -946.253678 0.145327 BFGS: 314 09:39:57 -946.265525 0.144455 BFGS: 315 09:39:58 -946.277246 0.143575 BFGS: 316 09:39:58 -946.288839 0.142688 BFGS: 317 09:39:59 -946.300305 0.141792 BFGS: 318 09:40:00 -946.311644 0.140889 BFGS: 319 09:40:00 -946.322856 0.139978 BFGS: 320 09:40:01 -946.333941 0.139060 BFGS: 321 09:40:01 -946.344899 0.138133 BFGS: 322 09:40:01 -946.355730 0.137199 BFGS: 323 09:40:02 -946.366435 0.136257 BFGS: 324 09:40:02 -946.377013 0.135307 BFGS: 325 09:40:03 -946.387463 0.134349 BFGS: 326 09:40:03 -946.397787 0.133383 BFGS: 327 09:40:04 -946.407985 0.132410 BFGS: 328 09:40:05 -946.418055 0.131428 BFGS: 329 09:40:05 -946.427999 0.130439 BFGS: 330 09:40:06 -946.437817 0.129442 BFGS: 331 09:40:06 -946.447507 0.128437 BFGS: 332 09:40:07 -946.457071 0.127423 BFGS: 333 09:40:07 -946.466509 0.126402 BFGS: 334 09:40:08 -946.475820 0.125373 BFGS: 335 09:40:09 -946.485004 0.124336 BFGS: 336 09:40:10 -946.494062 0.123291 BFGS: 337 09:40:10 -946.502993 0.122238 BFGS: 338 09:40:11 -946.511798 0.121177 BFGS: 339 09:40:11 -946.520477 0.120108 BFGS: 340 09:40:11 -946.529029 0.119030 BFGS: 341 09:40:12 -946.537454 0.117945 BFGS: 342 09:40:12 -946.545753 0.116851 BFGS: 343 09:40:13 -946.553926 0.115748 BFGS: 344 09:40:14 -946.561972 0.114638 BFGS: 345 09:40:14 -946.569892 0.113519 BFGS: 346 09:40:15 -946.577685 0.112391 BFGS: 347 09:40:15 -946.585352 0.111256 BFGS: 348 09:40:16 -946.592893 0.110111 BFGS: 349 09:40:16 -946.600307 0.108958 BFGS: 350 09:40:17 -946.607595 0.107796 BFGS: 351 09:40:17 -946.614757 0.106626 BFGS: 352 09:40:18 -946.621040 0.053759 BFGS: 353 09:40:19 -946.625457 0.105831 BFGS: 354 09:40:20 -946.629668 0.132933 BFGS: 355 09:40:20 -946.633699 0.145076 BFGS: 356 09:40:21 -946.637550 0.150901 BFGS: 357 09:40:21 -946.641236 0.153511 BFGS: 358 09:40:22 -946.644771 0.154087 BFGS: 359 09:40:23 -946.648165 0.153146 BFGS: 360 09:40:23 -946.651423 0.150961 BFGS: 361 09:40:24 -946.654547 0.147703 BFGS: 362 09:40:24 -946.657536 0.143496 BFGS: 363 09:40:25 -946.660385 0.138434 BFGS: 364 09:40:26 -946.663090 0.132592 BFGS: 365 09:40:26 -946.665645 0.126034 BFGS: 366 09:40:27 -946.668042 0.118808 BFGS: 367 09:40:27 -946.670273 0.110955 BFGS: 368 09:40:28 -946.672331 0.102504 BFGS: 369 09:40:28 -946.674207 0.093477 BFGS: 370 09:40:29 -946.675893 0.083884 BFGS: 371 09:40:29 -946.677379 0.073723 BFGS: 372 09:40:30 -946.678654 0.062976 BFGS: 373 09:40:31 -946.679710 0.051598 BFGS: 374 09:40:31 -946.680533 0.039500 BFGS: 375 09:40:31 -946.681111 0.026485 BFGS: 376 09:40:31 -946.681427 0.012003 BFGS: 377 09:40:32 -946.681501 0.006934 BFGS: 378 09:40:33 -946.681582 0.006794 BFGS: 379 09:40:34 -946.681663 0.009291 BFGS: 380 09:40:34 -946.681698 0.009158 BFGS: 381 09:40:35 -946.681717 0.007590 BFGS: 382 09:40:35 -946.681742 0.005527 BFGS: 383 09:40:36 -946.681787 0.007242 BFGS: 384 09:40:37 -946.681840 0.007059 BFGS: 385 09:40:38 -946.681875 0.004301 BFGS: 386 09:40:39 -946.681888 0.003334 BFGS: 387 09:40:40 -946.681894 0.002686 BFGS: 388 09:40:41 -946.681900 0.001614 BFGS: 389 09:40:42 -946.681906 0.001890 BFGS: 390 09:40:42 -946.681909 0.001333 BFGS: 391 09:40:43 -946.681910 0.001171 BFGS: 392 09:40:44 -946.681912 0.001005 BFGS: 393 09:40:44 -946.681913 0.000724 BFGS: 394 09:40:45 -946.681913 0.000741 BFGS: 395 09:40:46 -946.681914 0.000709 BFGS: 396 09:40:46 -946.681914 0.000597 BFGS: 397 09:40:47 -946.681914 0.000393 BFGS: 398 09:40:48 -946.681914 0.000350 BFGS: 399 09:40:49 -946.681914 0.000238 BFGS: 400 09:40:49 -946.681914 0.000183 BFGS: 401 09:40:50 -946.681915 0.000220 BFGS: 402 09:40:51 -946.681915 0.000249 BFGS: 403 09:40:51 -946.681915 0.000238 BFGS: 404 09:40:52 -946.681915 0.000238 BFGS: 405 09:40:53 -946.681915 0.000211 BFGS: 406 09:40:53 -946.681915 0.000145 BFGS: 407 09:40:54 -946.681915 0.000115 BFGS: 408 09:40:55 -946.681915 0.000073 BFGS: 409 09:40:55 -946.681915 0.000050 BFGS: 410 09:40:56 -946.681915 0.000032 BFGS: 411 09:40:57 -946.681915 0.000020 BFGS: 412 09:40:58 -946.681915 0.000011 BFGS: 413 09:40:59 -946.681915 0.000009 BFGS: 414 09:41:00 -946.681915 0.000008 BFGS: 415 09:41:00 -946.681915 0.000009 BFGS: 416 09:41:01 -946.681915 0.000009 BFGS: 417 09:41:02 -946.681915 0.000006 BFGS: 418 09:41:03 -946.681915 0.000003 BFGS: 419 09:41:03 -946.681915 0.000002 BFGS: 420 09:41:04 -946.681915 0.000001 BFGS: 421 09:41:04 -946.681915 0.000000 BFGS: 422 09:41:05 -946.681915 0.000000 BFGS: 423 09:41:06 -946.681915 0.000000 BFGS: 424 09:41:06 -946.681915 0.000000 BFGS: 425 09:41:07 -946.681915 0.000000 BFGS: 426 09:41:07 -946.681915 0.000000 BFGS: 427 09:41:08 -946.681915 0.000000 BFGS: 428 09:41:09 -946.681915 0.000000 BFGS: 429 09:41:09 -946.681915 0.000000 BFGS: 430 09:41:10 -946.681915 0.000000 Minimization converged after 430 steps. Maximum force component: 6.645046201002174e-09 eV/Angstrom Maximum stress component: 5.751879785969074e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.06657148e-01 8.93342852e-01 1.44315486e-01] [1.06657148e-01 2.13314296e-01 1.44315486e-01] [7.86685704e-01 8.93342852e-01 1.44315486e-01] [8.93342852e-01 1.06657148e-01 8.55684514e-01] [2.13314296e-01 1.06657148e-01 8.55684514e-01] [8.93342852e-01 7.86685704e-01 8.55684514e-01] [7.73323815e-01 2.26676185e-01 4.77648820e-01] [7.73323815e-01 5.46647629e-01 4.77648820e-01] [4.53352371e-01 2.26676185e-01 4.77648820e-01] [5.60009519e-01 4.39990481e-01 1.89017847e-01] [8.79980963e-01 4.39990481e-01 1.89017847e-01] [5.60009519e-01 1.20019037e-01 1.89017847e-01] [4.39990481e-01 5.60009519e-01 8.10982153e-01] [4.39990481e-01 8.79980963e-01 8.10982153e-01] [1.20019037e-01 5.60009519e-01 8.10982153e-01] [2.26676185e-01 7.73323815e-01 5.22351180e-01] [5.46647629e-01 7.73323815e-01 5.22351180e-01] [2.26676185e-01 4.53352371e-01 5.22351180e-01] [1.44928167e-01 8.55071833e-01 9.00471430e-02] [1.44928167e-01 2.89856335e-01 9.00471430e-02] [7.10143665e-01 8.55071833e-01 9.00471430e-02] [8.55071833e-01 1.44928167e-01 9.09952857e-01] [2.89856335e-01 1.44928167e-01 9.09952857e-01] [8.55071833e-01 7.10143665e-01 9.09952857e-01] [8.11594834e-01 1.88405166e-01 4.23380476e-01] [8.11594834e-01 6.23189668e-01 4.23380476e-01] [3.76810332e-01 1.88405166e-01 4.23380476e-01] [5.21738499e-01 4.78261501e-01 2.43286190e-01] [9.56523001e-01 4.78261501e-01 2.43286190e-01] [5.21738499e-01 4.34769988e-02 2.43286190e-01] [4.78261501e-01 5.21738499e-01 7.56713810e-01] [4.78261501e-01 9.56523001e-01 7.56713810e-01] [4.34769988e-02 5.21738499e-01 7.56713810e-01] [1.88405166e-01 8.11594834e-01 5.76619524e-01] [6.23189668e-01 8.11594834e-01 5.76619524e-01] [1.88405166e-01 3.76810332e-01 5.76619524e-01] [7.00245933e-01 1.28382266e-01 1.54967524e-01] [8.71617734e-01 5.71863667e-01 1.54967524e-01] [4.28136333e-01 2.99754067e-01 1.54967524e-01] [1.28382266e-01 7.00245933e-01 8.45032476e-01] [5.71863667e-01 8.71617734e-01 8.45032476e-01] [2.99754067e-01 4.28136333e-01 8.45032476e-01] [3.66912600e-01 4.61715600e-01 4.88300857e-01] [5.38284400e-01 9.05197000e-01 4.88300857e-01] [9.48029997e-02 6.33087400e-01 4.88300857e-01] [7.95048933e-01 3.35792666e-02 1.78365809e-01] [2.38530334e-01 2.04951067e-01 1.78365809e-01] [9.66420733e-01 7.61469666e-01 1.78365809e-01] [3.35792666e-02 7.95048933e-01 8.21634191e-01] [2.04951067e-01 2.38530334e-01 8.21634191e-01] [7.61469666e-01 9.66420733e-01 8.21634191e-01] [4.61715600e-01 3.66912600e-01 5.11699143e-01] [9.05197000e-01 5.38284400e-01 5.11699143e-01] [6.33087400e-01 9.48029997e-02 5.11699143e-01] [2.99754067e-01 8.71617734e-01 8.45032476e-01] [1.28382266e-01 4.28136333e-01 8.45032476e-01] [5.71863667e-01 7.00245933e-01 8.45032476e-01] [8.71617734e-01 2.99754067e-01 1.54967524e-01] [4.28136333e-01 1.28382266e-01 1.54967524e-01] [7.00245933e-01 5.71863667e-01 1.54967524e-01] [9.66420733e-01 2.04951067e-01 1.78365809e-01] [7.95048933e-01 7.61469666e-01 1.78365809e-01] [2.38530334e-01 3.35792666e-02 1.78365809e-01] [5.38284400e-01 6.33087400e-01 4.88300857e-01] [9.48029997e-02 4.61715600e-01 4.88300857e-01] [3.66912600e-01 9.05197000e-01 4.88300857e-01] [6.33087400e-01 5.38284400e-01 5.11699143e-01] [4.61715600e-01 9.48029997e-02 5.11699143e-01] [9.05197000e-01 3.66912600e-01 5.11699143e-01] [2.04951067e-01 9.66420733e-01 8.21634191e-01] [7.61469666e-01 7.95048933e-01 8.21634191e-01] [3.35792666e-02 2.38530334e-01 8.21634191e-01] [6.09110523e-01 6.06740878e-02 1.01337203e-01] [9.39325912e-01 5.48436435e-01 1.01337203e-01] [4.51563565e-01 3.90889477e-01 1.01337203e-01] [6.06740878e-02 6.09110523e-01 8.98662797e-01] [5.48436435e-01 9.39325912e-01 8.98662797e-01] [3.90889477e-01 4.51563565e-01 8.98662797e-01] [2.75777190e-01 3.94007421e-01 4.34670536e-01] [6.05992579e-01 8.81769769e-01 4.34670536e-01] [1.18230231e-01 7.24222810e-01 4.34670536e-01] [7.27340755e-01 9.42443857e-01 2.31996130e-01] [2.15103102e-01 2.72659245e-01 2.31996130e-01] [5.75561435e-02 7.84896898e-01 2.31996130e-01] [9.42443857e-01 7.27340755e-01 7.68003870e-01] [2.72659245e-01 2.15103102e-01 7.68003870e-01] [7.84896898e-01 5.75561435e-02 7.68003870e-01] [3.94007421e-01 2.75777190e-01 5.65329464e-01] [8.81769769e-01 6.05992579e-01 5.65329464e-01] [7.24222810e-01 1.18230231e-01 5.65329464e-01] [3.90889477e-01 9.39325912e-01 8.98662797e-01] [6.06740878e-02 4.51563565e-01 8.98662797e-01] [5.48436435e-01 6.09110523e-01 8.98662797e-01] [9.39325912e-01 3.90889477e-01 1.01337203e-01] [4.51563565e-01 6.06740878e-02 1.01337203e-01] [6.09110523e-01 5.48436435e-01 1.01337203e-01] [5.75561435e-02 2.72659245e-01 2.31996130e-01] [7.27340755e-01 7.84896898e-01 2.31996130e-01] [2.15103102e-01 9.42443857e-01 2.31996130e-01] [6.05992579e-01 7.24222810e-01 4.34670536e-01] [1.18230231e-01 3.94007421e-01 4.34670536e-01] [2.75777190e-01 8.81769769e-01 4.34670536e-01] [7.24222810e-01 6.05992579e-01 5.65329464e-01] [3.94007421e-01 1.18230231e-01 5.65329464e-01] [8.81769769e-01 2.75777190e-01 5.65329464e-01] [2.72659245e-01 5.75561435e-02 7.68003870e-01] [7.84896898e-01 7.27340755e-01 7.68003870e-01] [9.42443857e-01 2.15103102e-01 7.68003870e-01] [6.25726877e-01 6.85520460e-01 6.81402356e-02] [3.14479540e-01 9.40206417e-01 6.81402356e-02] [5.97935830e-02 3.74273123e-01 6.81402356e-02] [6.85520460e-01 6.25726877e-01 9.31859764e-01] [9.40206417e-01 3.14479540e-01 9.31859764e-01] [3.74273123e-01 5.97935830e-02 9.31859764e-01] [2.92393544e-01 1.88537936e-02 4.01473569e-01] [9.81146206e-01 2.73539750e-01 4.01473569e-01] [7.26460250e-01 7.07606456e-01 4.01473569e-01] [3.52187127e-01 9.59060211e-01 2.65193098e-01] [6.06873084e-01 6.47812873e-01 2.65193098e-01] [4.09397894e-02 3.93126916e-01 2.65193098e-01] [9.59060211e-01 3.52187127e-01 7.34806902e-01] [6.47812873e-01 6.06873084e-01 7.34806902e-01] [3.93126916e-01 4.09397894e-02 7.34806902e-01] [1.88537936e-02 2.92393544e-01 5.98526431e-01] [2.73539750e-01 9.81146206e-01 5.98526431e-01] [7.07606456e-01 7.26460250e-01 5.98526431e-01] [3.74273123e-01 3.14479540e-01 9.31859764e-01] [6.85520460e-01 5.97935830e-02 9.31859764e-01] [9.40206417e-01 6.25726877e-01 9.31859764e-01] [3.14479540e-01 3.74273123e-01 6.81402356e-02] [5.97935830e-02 6.85520460e-01 6.81402356e-02] [6.25726877e-01 9.40206417e-01 6.81402356e-02] [4.09397894e-02 6.47812873e-01 2.65193098e-01] [3.52187127e-01 3.93126916e-01 2.65193098e-01] [6.06873084e-01 9.59060211e-01 2.65193098e-01] [9.81146206e-01 7.07606456e-01 4.01473569e-01] [7.26460250e-01 1.88537936e-02 4.01473569e-01] [2.92393544e-01 2.73539750e-01 4.01473569e-01] [7.07606456e-01 9.81146206e-01 5.98526431e-01] [1.88537936e-02 7.26460250e-01 5.98526431e-01] [2.73539750e-01 2.92393544e-01 5.98526431e-01] [6.47812873e-01 4.09397894e-02 7.34806902e-01] [3.93126916e-01 3.52187127e-01 7.34806902e-01] [9.59060211e-01 6.06873084e-01 7.34806902e-01] [4.89857480e-01 8.23871308e-01 3.20700877e-02] [1.76128692e-01 6.65986172e-01 3.20700877e-02] [3.34013828e-01 5.10142520e-01 3.20700877e-02] [8.23871308e-01 4.89857480e-01 9.67929912e-01] [6.65986172e-01 1.76128692e-01 9.67929912e-01] [5.10142520e-01 3.34013828e-01 9.67929912e-01] [1.56524146e-01 1.57204641e-01 3.65403421e-01] [8.42795359e-01 9.99319505e-01 3.65403421e-01] [6.80494634e-04 8.43475854e-01 3.65403421e-01] [4.90537974e-01 8.23190813e-01 3.01263246e-01] [3.32652839e-01 5.09462026e-01 3.01263246e-01] [1.76809187e-01 6.67347161e-01 3.01263246e-01] [8.23190813e-01 4.90537974e-01 6.98736754e-01] [5.09462026e-01 3.32652839e-01 6.98736754e-01] [6.67347161e-01 1.76809187e-01 6.98736754e-01] [1.57204641e-01 1.56524146e-01 6.34596579e-01] [9.99319505e-01 8.42795359e-01 6.34596579e-01] [8.43475854e-01 6.80494634e-04 6.34596579e-01] [5.10142520e-01 1.76128692e-01 9.67929912e-01] [8.23871308e-01 3.34013828e-01 9.67929912e-01] [6.65986172e-01 4.89857480e-01 9.67929912e-01] [1.76128692e-01 5.10142520e-01 3.20700877e-02] [3.34013828e-01 8.23871308e-01 3.20700877e-02] [4.89857480e-01 6.65986172e-01 3.20700877e-02] [1.76809187e-01 5.09462026e-01 3.01263246e-01] [4.90537974e-01 6.67347161e-01 3.01263246e-01] [3.32652839e-01 8.23190813e-01 3.01263246e-01] [8.42795359e-01 8.43475854e-01 3.65403421e-01] [6.80494634e-04 1.57204641e-01 3.65403421e-01] [1.56524146e-01 9.99319505e-01 3.65403421e-01] [8.43475854e-01 8.42795359e-01 6.34596579e-01] [1.57204641e-01 6.80494634e-04 6.34596579e-01] [9.99319505e-01 1.56524146e-01 6.34596579e-01] [5.09462026e-01 1.76809187e-01 6.98736754e-01] [6.67347161e-01 4.90537974e-01 6.98736754e-01] [8.23190813e-01 3.32652839e-01 6.98736754e-01]] cellpar = Cell([[10.166473031558656, -9.989037864002535e-18, 3.092059555226306e-37], [-5.083236515779328, 8.80442391221919, -8.124035829994582e-37], [6.382669561885162e-36, 2.6797488619684973e-36, 26.33029440329888]]) forces = [[ 1.82121768e-09 -1.05148052e-09 6.18408382e-09] [ 2.94847245e-26 2.10296104e-09 6.18408382e-09] [-1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 1.82121768e-09 1.05148052e-09 -6.18408382e-09] [-2.92281893e-25 -2.10296104e-09 -6.18408382e-09] [ 1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.77310429e-25 2.10296104e-09 6.18408382e-09] [-1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 1.82121768e-09 1.05148052e-09 -6.18408382e-09] [-2.94847245e-26 -2.10296104e-09 -6.18408382e-09] [ 1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.77310429e-25 2.10296104e-09 6.18408382e-09] [-1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 7.02904766e-25 -2.10296104e-09 -6.18408382e-09] [ 4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-1.19266513e-27 4.70147745e-10 -2.39070029e-09] [-4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 6.68919572e-26 -4.70147745e-10 2.39070029e-09] [ 4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-1.51931690e-26 4.70147745e-10 -2.39070029e-09] [-4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 1.19266513e-27 -4.70147745e-10 2.39070029e-09] [ 4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [ 5.05061231e-26 4.70147745e-10 -2.39070029e-09] [-4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 4.07159891e-10 2.35073873e-10 2.39070029e-09] [-1.53903700e-25 -4.70147745e-10 2.39070029e-09] [-2.78440976e-09 6.06545870e-09 -1.42016074e-09] [-3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 6.64504620e-09 6.21359767e-10 1.42016074e-09] [-2.78440976e-09 -6.06545870e-09 1.42016074e-09] [-3.86063644e-09 5.44409894e-09 1.42016074e-09] [-2.78440976e-09 6.06545870e-09 -1.42016074e-09] [-3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 6.64504620e-09 6.21359767e-10 1.42016074e-09] [-2.78440976e-09 -6.06545870e-09 1.42016074e-09] [-3.86063644e-09 5.44409894e-09 1.42016074e-09] [-2.78440976e-09 6.06545870e-09 -1.42016074e-09] [-3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 6.64504620e-09 6.21359767e-10 1.42016074e-09] [-2.78440976e-09 -6.06545870e-09 1.42016074e-09] [-3.86063644e-09 5.44409894e-09 1.42016074e-09] [ 2.78440976e-09 -6.06545870e-09 1.42016074e-09] [ 3.86063644e-09 5.44409894e-09 1.42016074e-09] [-6.64504620e-09 6.21359767e-10 1.42016074e-09] [-6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 2.78440976e-09 6.06545870e-09 -1.42016074e-09] [ 3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 2.78440976e-09 -6.06545870e-09 1.42016074e-09] [ 3.86063644e-09 5.44409894e-09 1.42016074e-09] [-6.64504620e-09 6.21359767e-10 1.42016074e-09] [-6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 2.78440976e-09 6.06545870e-09 -1.42016074e-09] [ 3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 2.78440976e-09 -6.06545870e-09 1.42016074e-09] [ 3.86063644e-09 5.44409894e-09 1.42016074e-09] [-6.64504620e-09 6.21359767e-10 1.42016074e-09] [-6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 2.78440976e-09 6.06545870e-09 -1.42016074e-09] [ 3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 2.75120217e-09 -9.23487596e-11 1.85067955e-09] [-1.29562471e-09 2.42878535e-09 1.85067955e-09] [-1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 2.75120217e-09 9.23487596e-11 -1.85067955e-09] [-1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 2.75120217e-09 -9.23487596e-11 1.85067955e-09] [-1.29562471e-09 2.42878535e-09 1.85067955e-09] [-1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 2.75120217e-09 9.23487596e-11 -1.85067955e-09] [-1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 2.75120217e-09 -9.23487596e-11 1.85067955e-09] [-1.29562471e-09 2.42878535e-09 1.85067955e-09] [-1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 2.75120217e-09 9.23487596e-11 -1.85067955e-09] [-1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [-2.75120217e-09 9.23487596e-11 -1.85067955e-09] [ 1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-2.75120217e-09 -9.23487596e-11 1.85067955e-09] [ 1.29562471e-09 2.42878535e-09 1.85067955e-09] [-2.75120217e-09 9.23487596e-11 -1.85067955e-09] [ 1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-2.75120217e-09 -9.23487596e-11 1.85067955e-09] [ 1.29562471e-09 2.42878535e-09 1.85067955e-09] [-2.75120217e-09 9.23487596e-11 -1.85067955e-09] [ 1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-2.75120217e-09 -9.23487596e-11 1.85067955e-09] [ 1.29562471e-09 2.42878535e-09 1.85067955e-09] [-4.01539282e-10 1.88688945e-10 -1.18271212e-10] [ 3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-4.01539282e-10 -1.88688945e-10 1.18271212e-10] [ 3.73602214e-11 4.42087691e-10 1.18271212e-10] [-4.01539282e-10 1.88688945e-10 -1.18271212e-10] [ 3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-4.01539282e-10 -1.88688945e-10 1.18271212e-10] [ 3.73602214e-11 4.42087691e-10 1.18271212e-10] [-4.01539282e-10 1.88688945e-10 -1.18271212e-10] [ 3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-4.01539282e-10 -1.88688945e-10 1.18271212e-10] [ 3.73602214e-11 4.42087691e-10 1.18271212e-10] [ 4.01539282e-10 -1.88688945e-10 1.18271212e-10] [-3.73602214e-11 4.42087691e-10 1.18271212e-10] [-3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 4.01539282e-10 1.88688945e-10 -1.18271212e-10] [-3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 4.01539282e-10 -1.88688945e-10 1.18271212e-10] [-3.73602214e-11 4.42087691e-10 1.18271212e-10] [-3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 4.01539282e-10 1.88688945e-10 -1.18271212e-10] [-3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 4.01539282e-10 -1.88688945e-10 1.18271212e-10] [-3.73602214e-11 4.42087691e-10 1.18271212e-10] [-3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 4.01539282e-10 1.88688945e-10 -1.18271212e-10] [-3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [-8.00144442e-10 1.63005029e-09 5.41281872e-10] [-1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [-1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-8.00144442e-10 1.63005029e-09 5.41281872e-10] [-1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [-1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-8.00144442e-10 1.63005029e-09 5.41281872e-10] [-1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [-1.01159274e-09 1.50797056e-09 -5.41281872e-10] [ 8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [ 1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 8.00144442e-10 1.63005029e-09 5.41281872e-10] [ 1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [ 1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 8.00144442e-10 1.63005029e-09 5.41281872e-10] [ 1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [ 1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 8.00144442e-10 1.63005029e-09 5.41281872e-10] [ 1.01159274e-09 -1.50797056e-09 5.41281872e-10]] stress = [-1.02983046e-11 -1.02983046e-11 5.75187979e-11 -2.17328203e-45 -7.53951711e-46 3.76012206e-27] energy per atom = -5.259343971006207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0