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 15:11:06 -629.971423 24.993702 BFGS: 1 15:11:06 -758.116980 17.090028 BFGS: 2 15:11:06 -812.206972 13.093234 BFGS: 3 15:11:06 -844.042797 8.175203 BFGS: 4 15:11:06 -860.629731 4.948838 BFGS: 5 15:11:07 -871.276440 5.154787 BFGS: 6 15:11:07 -880.150601 4.957447 BFGS: 7 15:11:08 -887.290896 4.755578 BFGS: 8 15:11:09 -892.880004 4.655643 BFGS: 9 15:11:11 -897.740137 4.307635 BFGS: 10 15:11:13 -901.915146 4.098244 BFGS: 11 15:11:14 -905.617870 3.721058 BFGS: 12 15:11:14 -908.938763 3.519790 BFGS: 13 15:11:15 -911.968337 3.138234 BFGS: 14 15:11:16 -914.702564 2.912785 BFGS: 15 15:11:17 -917.224896 2.602037 BFGS: 16 15:11:17 -919.538109 2.362192 BFGS: 17 15:11:17 -921.667789 2.151490 BFGS: 18 15:11:18 -923.610739 2.051444 BFGS: 19 15:11:18 -925.367794 1.931844 BFGS: 20 15:11:19 -926.932525 1.790253 BFGS: 21 15:11:19 -928.313603 1.634294 BFGS: 22 15:11:20 -929.523977 1.468456 BFGS: 23 15:11:21 -930.569358 1.289449 BFGS: 24 15:11:21 -931.459824 1.111103 BFGS: 25 15:11:22 -932.215315 0.954471 BFGS: 26 15:11:23 -932.857975 0.891916 BFGS: 27 15:11:23 -933.406417 0.835349 BFGS: 28 15:11:24 -933.876147 0.783961 BFGS: 29 15:11:24 -934.280570 0.737171 BFGS: 30 15:11:24 -934.631040 0.694723 BFGS: 31 15:11:25 -934.937246 0.656442 BFGS: 32 15:11:25 -935.207373 0.622275 BFGS: 33 15:11:26 -935.448405 0.592198 BFGS: 34 15:11:26 -935.666335 0.566218 BFGS: 35 15:11:26 -935.866362 0.544326 BFGS: 36 15:11:27 -936.052975 0.526487 BFGS: 37 15:11:27 -936.229953 0.512608 BFGS: 38 15:11:28 -936.400307 0.502533 BFGS: 39 15:11:29 -936.566242 0.522754 BFGS: 40 15:11:29 -936.729156 0.557036 BFGS: 41 15:11:30 -936.889729 0.578974 BFGS: 42 15:11:31 -937.048045 0.588414 BFGS: 43 15:11:31 -937.203736 0.586005 BFGS: 44 15:11:32 -937.356114 0.572914 BFGS: 45 15:11:32 -937.504284 0.550666 BFGS: 46 15:11:33 -937.647235 0.523994 BFGS: 47 15:11:33 -937.783918 0.533838 BFGS: 48 15:11:33 -937.913320 0.543781 BFGS: 49 15:11:34 -938.034539 0.553299 BFGS: 50 15:11:35 -938.146871 0.561861 BFGS: 51 15:11:35 -938.249889 0.568957 BFGS: 52 15:11:36 -938.341744 0.592781 BFGS: 53 15:11:37 -938.426071 0.609928 BFGS: 54 15:11:37 -938.505111 0.610832 BFGS: 55 15:11:37 -938.574949 0.604830 BFGS: 56 15:11:38 -938.636284 0.595198 BFGS: 57 15:11:38 -938.691252 0.583416 BFGS: 58 15:11:38 -938.741941 0.570589 BFGS: 59 15:11:39 -938.789948 0.557566 BFGS: 60 15:11:39 -938.836314 0.545006 BFGS: 61 15:11:40 -938.881656 0.533300 BFGS: 62 15:11:40 -938.926321 0.522632 BFGS: 63 15:11:40 -938.970519 0.513012 BFGS: 64 15:11:41 -939.014402 0.504356 BFGS: 65 15:11:41 -939.058090 0.496536 BFGS: 66 15:11:41 -939.101689 0.489412 BFGS: 67 15:11:42 -939.145285 0.482858 BFGS: 68 15:11:42 -939.188946 0.476768 BFGS: 69 15:11:43 -939.232724 0.471054 BFGS: 70 15:11:43 -939.276655 0.465648 BFGS: 71 15:11:44 -939.320762 0.460495 BFGS: 72 15:11:44 -939.365055 0.455552 BFGS: 73 15:11:45 -939.409539 0.450786 BFGS: 74 15:11:46 -939.454211 0.446171 BFGS: 75 15:11:46 -939.499063 0.441685 BFGS: 76 15:11:47 -939.544084 0.437311 BFGS: 77 15:11:48 -939.589262 0.433035 BFGS: 78 15:11:48 -939.634582 0.428846 BFGS: 79 15:11:48 -939.680029 0.437448 BFGS: 80 15:11:48 -939.725584 0.446626 BFGS: 81 15:11:49 -939.771233 0.455046 BFGS: 82 15:11:49 -939.816959 0.462755 BFGS: 83 15:11:49 -939.862744 0.469798 BFGS: 84 15:11:50 -939.908573 0.476215 BFGS: 85 15:11:50 -939.954430 0.482046 BFGS: 86 15:11:50 -940.000299 0.487324 BFGS: 87 15:11:51 -940.046165 0.492083 BFGS: 88 15:11:51 -940.092014 0.496353 BFGS: 89 15:11:52 -940.137832 0.500161 BFGS: 90 15:11:53 -940.183604 0.503532 BFGS: 91 15:11:53 -940.229317 0.506490 BFGS: 92 15:11:54 -940.274958 0.509057 BFGS: 93 15:11:54 -940.320515 0.511253 BFGS: 94 15:11:56 -940.365976 0.513097 BFGS: 95 15:11:57 -940.411329 0.514605 BFGS: 96 15:11:58 -940.456562 0.515794 BFGS: 97 15:11:59 -940.501664 0.516679 BFGS: 98 15:12:00 -940.546624 0.517272 BFGS: 99 15:12:01 -940.591432 0.517588 BFGS: 100 15:12:02 -940.636125 0.517687 BFGS: 101 15:12:03 -940.680763 0.517640 BFGS: 102 15:12:04 -940.725206 0.516940 BFGS: 103 15:12:05 -940.769302 0.515890 BFGS: 104 15:12:06 -940.813039 0.514585 BFGS: 105 15:12:07 -940.856421 0.513085 BFGS: 106 15:12:08 -940.899456 0.511434 BFGS: 107 15:12:09 -940.942157 0.509662 BFGS: 108 15:12:09 -940.984536 0.507796 BFGS: 109 15:12:10 -941.026605 0.505853 BFGS: 110 15:12:11 -941.068376 0.503851 BFGS: 111 15:12:12 -941.109860 0.501801 BFGS: 112 15:12:12 -941.151066 0.499714 BFGS: 113 15:12:13 -941.192004 0.497599 BFGS: 114 15:12:13 -941.232683 0.495461 BFGS: 115 15:12:14 -941.273111 0.493307 BFGS: 116 15:12:15 -941.313294 0.491141 BFGS: 117 15:12:16 -941.353241 0.488966 BFGS: 118 15:12:17 -941.392957 0.486786 BFGS: 119 15:12:17 -941.432449 0.484602 BFGS: 120 15:12:18 -941.471722 0.482416 BFGS: 121 15:12:18 -941.510780 0.480230 BFGS: 122 15:12:19 -941.549629 0.478045 BFGS: 123 15:12:19 -941.588273 0.475862 BFGS: 124 15:12:20 -941.626716 0.473681 BFGS: 125 15:12:21 -941.664962 0.471503 BFGS: 126 15:12:21 -941.703015 0.469328 BFGS: 127 15:12:22 -941.740877 0.467157 BFGS: 128 15:12:23 -941.778552 0.464989 BFGS: 129 15:12:24 -941.816042 0.462825 BFGS: 130 15:12:25 -941.853350 0.460664 BFGS: 131 15:12:25 -941.890479 0.458508 BFGS: 132 15:12:26 -941.927431 0.456355 BFGS: 133 15:12:26 -941.964207 0.454206 BFGS: 134 15:12:27 -942.000811 0.452061 BFGS: 135 15:12:28 -942.037244 0.449920 BFGS: 136 15:12:28 -942.073508 0.447782 BFGS: 137 15:12:29 -942.109603 0.445648 BFGS: 138 15:12:30 -942.145533 0.443517 BFGS: 139 15:12:31 -942.181298 0.441390 BFGS: 140 15:12:32 -942.216900 0.439267 BFGS: 141 15:12:32 -942.252339 0.437147 BFGS: 142 15:12:33 -942.287618 0.435030 BFGS: 143 15:12:34 -942.322737 0.432916 BFGS: 144 15:12:35 -942.357697 0.430806 BFGS: 145 15:12:36 -942.392499 0.428699 BFGS: 146 15:12:36 -942.427145 0.426595 BFGS: 147 15:12:37 -942.461635 0.424494 BFGS: 148 15:12:38 -942.495970 0.422396 BFGS: 149 15:12:38 -942.530150 0.420301 BFGS: 150 15:12:39 -942.564178 0.418210 BFGS: 151 15:12:39 -942.598052 0.416121 BFGS: 152 15:12:40 -942.631774 0.414035 BFGS: 153 15:12:40 -942.665345 0.411953 BFGS: 154 15:12:41 -942.698765 0.409873 BFGS: 155 15:12:41 -942.732034 0.407797 BFGS: 156 15:12:42 -942.765154 0.405723 BFGS: 157 15:12:43 -942.798124 0.403652 BFGS: 158 15:12:44 -942.830946 0.401584 BFGS: 159 15:12:44 -942.863619 0.399520 BFGS: 160 15:12:45 -942.896145 0.397458 BFGS: 161 15:12:46 -942.928523 0.395399 BFGS: 162 15:12:46 -942.960754 0.393343 BFGS: 163 15:12:47 -942.992839 0.391290 BFGS: 164 15:12:48 -943.024777 0.389240 BFGS: 165 15:12:49 -943.056569 0.387193 BFGS: 166 15:12:50 -943.088216 0.385149 BFGS: 167 15:12:51 -943.119718 0.383108 BFGS: 168 15:12:52 -943.151074 0.381070 BFGS: 169 15:12:53 -943.182287 0.379035 BFGS: 170 15:12:54 -943.213354 0.377003 BFGS: 171 15:12:55 -943.244278 0.374974 BFGS: 172 15:12:55 -943.275058 0.372948 BFGS: 173 15:12:56 -943.305695 0.370925 BFGS: 174 15:12:57 -943.336188 0.368905 BFGS: 175 15:12:58 -943.366539 0.366888 BFGS: 176 15:12:59 -943.396746 0.364874 BFGS: 177 15:12:59 -943.426812 0.362863 BFGS: 178 15:13:00 -943.456735 0.360855 BFGS: 179 15:13:01 -943.486516 0.358851 BFGS: 180 15:13:01 -943.516155 0.356849 BFGS: 181 15:13:01 -943.545653 0.354851 BFGS: 182 15:13:02 -943.575009 0.352856 BFGS: 183 15:13:03 -943.604224 0.350863 BFGS: 184 15:13:04 -943.633298 0.348874 BFGS: 185 15:13:04 -943.662232 0.346888 BFGS: 186 15:13:05 -943.691024 0.344906 BFGS: 187 15:13:05 -943.719677 0.342926 BFGS: 188 15:13:06 -943.748189 0.340949 BFGS: 189 15:13:07 -943.776561 0.338976 BFGS: 190 15:13:08 -943.804794 0.337006 BFGS: 191 15:13:09 -943.832886 0.335039 BFGS: 192 15:13:10 -943.860840 0.333075 BFGS: 193 15:13:10 -943.888654 0.331114 BFGS: 194 15:13:11 -943.916328 0.329157 BFGS: 195 15:13:12 -943.943864 0.327203 BFGS: 196 15:13:13 -943.971261 0.325252 BFGS: 197 15:13:14 -943.998520 0.323304 BFGS: 198 15:13:14 -944.025639 0.321359 BFGS: 199 15:13:15 -944.052621 0.319418 BFGS: 200 15:13:16 -944.079464 0.317480 BFGS: 201 15:13:16 -944.106170 0.315545 BFGS: 202 15:13:17 -944.132737 0.313613 BFGS: 203 15:13:18 -944.159167 0.311685 BFGS: 204 15:13:19 -944.185459 0.309760 BFGS: 205 15:13:19 -944.211614 0.307838 BFGS: 206 15:13:20 -944.237632 0.305919 BFGS: 207 15:13:21 -944.263512 0.304004 BFGS: 208 15:13:22 -944.289256 0.302092 BFGS: 209 15:13:23 -944.314863 0.300183 BFGS: 210 15:13:23 -944.340333 0.298278 BFGS: 211 15:13:24 -944.365666 0.296375 BFGS: 212 15:13:25 -944.390863 0.294477 BFGS: 213 15:13:25 -944.415924 0.292581 BFGS: 214 15:13:26 -944.440849 0.290689 BFGS: 215 15:13:27 -944.465638 0.288800 BFGS: 216 15:13:28 -944.490291 0.286914 BFGS: 217 15:13:28 -944.514808 0.285032 BFGS: 218 15:13:29 -944.539190 0.283152 BFGS: 219 15:13:30 -944.563436 0.281277 BFGS: 220 15:13:30 -944.587547 0.279404 BFGS: 221 15:13:31 -944.611523 0.277535 BFGS: 222 15:13:32 -944.635364 0.275670 BFGS: 223 15:13:33 -944.659070 0.273807 BFGS: 224 15:13:34 -944.682641 0.271948 BFGS: 225 15:13:34 -944.706078 0.270092 BFGS: 226 15:13:35 -944.729380 0.268240 BFGS: 227 15:13:36 -944.752547 0.266391 BFGS: 228 15:13:37 -944.775581 0.264545 BFGS: 229 15:13:37 -944.798480 0.262703 BFGS: 230 15:13:38 -944.821245 0.260864 BFGS: 231 15:13:38 -944.843877 0.259029 BFGS: 232 15:13:39 -944.866374 0.257197 BFGS: 233 15:13:40 -944.888738 0.255368 BFGS: 234 15:13:40 -944.910968 0.253543 BFGS: 235 15:13:41 -944.933065 0.251721 BFGS: 236 15:13:42 -944.955029 0.249902 BFGS: 237 15:13:42 -944.976860 0.248087 BFGS: 238 15:13:42 -944.998557 0.246275 BFGS: 239 15:13:43 -945.020122 0.244467 BFGS: 240 15:13:43 -945.041553 0.242662 BFGS: 241 15:13:44 -945.062852 0.240860 BFGS: 242 15:13:44 -945.084018 0.239062 BFGS: 243 15:13:45 -945.105052 0.237267 BFGS: 244 15:13:46 -945.125954 0.235476 BFGS: 245 15:13:47 -945.146723 0.233688 BFGS: 246 15:13:47 -945.167360 0.231903 BFGS: 247 15:13:48 -945.187865 0.230122 BFGS: 248 15:13:49 -945.208238 0.228345 BFGS: 249 15:13:50 -945.228479 0.226571 BFGS: 250 15:13:51 -945.248588 0.224800 BFGS: 251 15:13:52 -945.268566 0.223033 BFGS: 252 15:13:52 -945.288412 0.221269 BFGS: 253 15:13:53 -945.308127 0.219509 BFGS: 254 15:13:53 -945.327710 0.217752 BFGS: 255 15:13:54 -945.347162 0.215998 BFGS: 256 15:13:55 -945.366483 0.214248 BFGS: 257 15:13:56 -945.385673 0.212502 BFGS: 258 15:13:56 -945.404732 0.210759 BFGS: 259 15:13:58 -945.423660 0.209019 BFGS: 260 15:13:59 -945.442458 0.207283 BFGS: 261 15:14:00 -945.461124 0.205551 BFGS: 262 15:14:01 -945.479660 0.203822 BFGS: 263 15:14:02 -945.498066 0.202096 BFGS: 264 15:14:03 -945.516341 0.200374 BFGS: 265 15:14:03 -945.534486 0.198656 BFGS: 266 15:14:04 -945.552501 0.196941 BFGS: 267 15:14:04 -945.570385 0.195229 BFGS: 268 15:14:05 -945.588139 0.193521 BFGS: 269 15:14:05 -945.605764 0.191817 BFGS: 270 15:14:06 -945.623259 0.190116 BFGS: 271 15:14:07 -945.640623 0.188418 BFGS: 272 15:14:07 -945.657858 0.186724 BFGS: 273 15:14:08 -945.674964 0.185034 BFGS: 274 15:14:09 -945.691940 0.183347 BFGS: 275 15:14:09 -945.708786 0.181664 BFGS: 276 15:14:10 -945.725503 0.179984 BFGS: 277 15:14:11 -945.742091 0.178308 BFGS: 278 15:14:12 -945.758549 0.176636 BFGS: 279 15:14:12 -945.774878 0.174967 BFGS: 280 15:14:13 -945.791078 0.173301 BFGS: 281 15:14:14 -945.807149 0.171639 BFGS: 282 15:14:14 -945.823092 0.169981 BFGS: 283 15:14:15 -945.838905 0.168326 BFGS: 284 15:14:16 -945.854589 0.167162 BFGS: 285 15:14:16 -945.870145 0.166523 BFGS: 286 15:14:17 -945.885572 0.165875 BFGS: 287 15:14:17 -945.900870 0.165219 BFGS: 288 15:14:19 -945.916040 0.164555 BFGS: 289 15:14:19 -945.931081 0.163882 BFGS: 290 15:14:20 -945.945994 0.163201 BFGS: 291 15:14:21 -945.960779 0.162512 BFGS: 292 15:14:21 -945.975435 0.161815 BFGS: 293 15:14:22 -945.989963 0.161110 BFGS: 294 15:14:23 -946.004363 0.160396 BFGS: 295 15:14:24 -946.018634 0.159675 BFGS: 296 15:14:25 -946.032778 0.158945 BFGS: 297 15:14:26 -946.046794 0.158208 BFGS: 298 15:14:27 -946.060681 0.157462 BFGS: 299 15:14:27 -946.074441 0.156709 BFGS: 300 15:14:28 -946.088073 0.155947 BFGS: 301 15:14:28 -946.101577 0.155177 BFGS: 302 15:14:29 -946.114954 0.154400 BFGS: 303 15:14:29 -946.128202 0.153615 BFGS: 304 15:14:29 -946.141324 0.152821 BFGS: 305 15:14:29 -946.154317 0.152020 BFGS: 306 15:14:30 -946.167183 0.151211 BFGS: 307 15:14:30 -946.179922 0.150394 BFGS: 308 15:14:30 -946.192533 0.149569 BFGS: 309 15:14:31 -946.205016 0.148736 BFGS: 310 15:14:31 -946.217373 0.147896 BFGS: 311 15:14:31 -946.229602 0.147047 BFGS: 312 15:14:31 -946.241703 0.146191 BFGS: 313 15:14:32 -946.253678 0.145327 BFGS: 314 15:14:32 -946.265525 0.144455 BFGS: 315 15:14:32 -946.277246 0.143575 BFGS: 316 15:14:32 -946.288839 0.142688 BFGS: 317 15:14:33 -946.300305 0.141792 BFGS: 318 15:14:33 -946.311644 0.140889 BFGS: 319 15:14:33 -946.322856 0.139978 BFGS: 320 15:14:33 -946.333941 0.139060 BFGS: 321 15:14:34 -946.344899 0.138133 BFGS: 322 15:14:34 -946.355730 0.137199 BFGS: 323 15:14:35 -946.366435 0.136257 BFGS: 324 15:14:35 -946.377013 0.135307 BFGS: 325 15:14:35 -946.387463 0.134349 BFGS: 326 15:14:36 -946.397787 0.133383 BFGS: 327 15:14:37 -946.407985 0.132410 BFGS: 328 15:14:37 -946.418055 0.131428 BFGS: 329 15:14:38 -946.427999 0.130439 BFGS: 330 15:14:38 -946.437817 0.129442 BFGS: 331 15:14:38 -946.447507 0.128437 BFGS: 332 15:14:39 -946.457071 0.127423 BFGS: 333 15:14:40 -946.466509 0.126402 BFGS: 334 15:14:40 -946.475820 0.125373 BFGS: 335 15:14:41 -946.485004 0.124336 BFGS: 336 15:14:42 -946.494062 0.123291 BFGS: 337 15:14:42 -946.502993 0.122238 BFGS: 338 15:14:43 -946.511798 0.121177 BFGS: 339 15:14:43 -946.520477 0.120108 BFGS: 340 15:14:43 -946.529029 0.119030 BFGS: 341 15:14:44 -946.537454 0.117945 BFGS: 342 15:14:44 -946.545753 0.116851 BFGS: 343 15:14:45 -946.553926 0.115748 BFGS: 344 15:14:45 -946.561972 0.114638 BFGS: 345 15:14:45 -946.569892 0.113519 BFGS: 346 15:14:46 -946.577685 0.112391 BFGS: 347 15:14:46 -946.585352 0.111256 BFGS: 348 15:14:46 -946.592893 0.110111 BFGS: 349 15:14:47 -946.600307 0.108958 BFGS: 350 15:14:47 -946.607595 0.107796 BFGS: 351 15:14:47 -946.614757 0.106626 BFGS: 352 15:14:48 -946.621040 0.053759 BFGS: 353 15:14:48 -946.625457 0.105831 BFGS: 354 15:14:48 -946.629668 0.132933 BFGS: 355 15:14:49 -946.633699 0.145076 BFGS: 356 15:14:49 -946.637550 0.150901 BFGS: 357 15:14:49 -946.641236 0.153511 BFGS: 358 15:14:50 -946.644771 0.154087 BFGS: 359 15:14:50 -946.648165 0.153146 BFGS: 360 15:14:51 -946.651423 0.150961 BFGS: 361 15:14:51 -946.654547 0.147703 BFGS: 362 15:14:52 -946.657536 0.143496 BFGS: 363 15:14:52 -946.660385 0.138434 BFGS: 364 15:14:52 -946.663090 0.132592 BFGS: 365 15:14:53 -946.665645 0.126034 BFGS: 366 15:14:53 -946.668042 0.118808 BFGS: 367 15:14:53 -946.670273 0.110955 BFGS: 368 15:14:54 -946.672331 0.102504 BFGS: 369 15:14:54 -946.674207 0.093477 BFGS: 370 15:14:55 -946.675893 0.083884 BFGS: 371 15:14:56 -946.677379 0.073723 BFGS: 372 15:14:56 -946.678654 0.062976 BFGS: 373 15:14:57 -946.679710 0.051598 BFGS: 374 15:14:57 -946.680533 0.039500 BFGS: 375 15:14:58 -946.681111 0.026485 BFGS: 376 15:14:58 -946.681427 0.012003 BFGS: 377 15:14:59 -946.681501 0.006934 BFGS: 378 15:14:59 -946.681582 0.006794 BFGS: 379 15:15:00 -946.681663 0.009291 BFGS: 380 15:15:00 -946.681698 0.009158 BFGS: 381 15:15:01 -946.681717 0.007590 BFGS: 382 15:15:01 -946.681742 0.005527 BFGS: 383 15:15:02 -946.681787 0.007242 BFGS: 384 15:15:02 -946.681840 0.007059 BFGS: 385 15:15:02 -946.681875 0.004301 BFGS: 386 15:15:03 -946.681888 0.003334 BFGS: 387 15:15:03 -946.681894 0.002686 BFGS: 388 15:15:04 -946.681900 0.001614 BFGS: 389 15:15:04 -946.681906 0.001890 BFGS: 390 15:15:05 -946.681909 0.001333 BFGS: 391 15:15:05 -946.681910 0.001171 BFGS: 392 15:15:05 -946.681912 0.001005 BFGS: 393 15:15:06 -946.681913 0.000724 BFGS: 394 15:15:06 -946.681913 0.000741 BFGS: 395 15:15:07 -946.681914 0.000709 BFGS: 396 15:15:07 -946.681914 0.000597 BFGS: 397 15:15:08 -946.681914 0.000393 BFGS: 398 15:15:08 -946.681914 0.000350 BFGS: 399 15:15:09 -946.681914 0.000238 BFGS: 400 15:15:09 -946.681914 0.000183 BFGS: 401 15:15:10 -946.681915 0.000220 BFGS: 402 15:15:11 -946.681915 0.000249 BFGS: 403 15:15:11 -946.681915 0.000238 BFGS: 404 15:15:12 -946.681915 0.000238 BFGS: 405 15:15:12 -946.681915 0.000211 BFGS: 406 15:15:12 -946.681915 0.000145 BFGS: 407 15:15:13 -946.681915 0.000115 BFGS: 408 15:15:13 -946.681915 0.000073 BFGS: 409 15:15:13 -946.681915 0.000050 BFGS: 410 15:15:14 -946.681915 0.000032 BFGS: 411 15:15:14 -946.681915 0.000020 BFGS: 412 15:15:15 -946.681915 0.000011 BFGS: 413 15:15:16 -946.681915 0.000009 BFGS: 414 15:15:16 -946.681915 0.000008 BFGS: 415 15:15:16 -946.681915 0.000009 BFGS: 416 15:15:17 -946.681915 0.000009 BFGS: 417 15:15:17 -946.681915 0.000006 BFGS: 418 15:15:20 -946.681915 0.000003 BFGS: 419 15:15:21 -946.681915 0.000002 BFGS: 420 15:15:22 -946.681915 0.000001 BFGS: 421 15:15:23 -946.681915 0.000000 BFGS: 422 15:15:23 -946.681915 0.000000 BFGS: 423 15:15:24 -946.681915 0.000000 BFGS: 424 15:15:24 -946.681915 0.000000 BFGS: 425 15:15:25 -946.681915 0.000000 BFGS: 426 15:15:25 -946.681915 0.000000 BFGS: 427 15:15:26 -946.681915 0.000000 BFGS: 428 15:15:26 -946.681915 0.000000 BFGS: 429 15:15:26 -946.681915 0.000000 BFGS: 430 15:15:27 -946.681915 0.000000 Minimization converged after 430 steps. Maximum force component: 6.645047617361009e-09 eV/Angstrom Maximum stress component: 5.75239004638455e-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, -1.422722036557149e-17, -4.383378696427148e-37], [-5.083236515779328, 8.804423912219189, -1.71878466042992e-37], [8.599756198632602e-36, 2.3539066088442775e-36, 26.33029440328515]]) forces = [[ 1.82126196e-09 -1.05150609e-09 6.18430646e-09] [-8.54212371e-26 2.10301217e-09 6.18430646e-09] [-1.82126196e-09 -1.05150609e-09 6.18430646e-09] [-1.82126196e-09 1.05150609e-09 -6.18430646e-09] [ 1.82126196e-09 1.05150609e-09 -6.18430646e-09] [-1.77375931e-25 -2.10301217e-09 -6.18430646e-09] [ 1.82126196e-09 -1.05150609e-09 6.18430646e-09] [-3.48218406e-25 2.10301217e-09 6.18430646e-09] [-1.82126196e-09 -1.05150609e-09 6.18430646e-09] [-1.82126196e-09 1.05150609e-09 -6.18430646e-09] [ 1.82126196e-09 1.05150609e-09 -6.18430646e-09] [-3.28169069e-25 -2.10301217e-09 -6.18430646e-09] [ 1.82126196e-09 -1.05150609e-09 6.18430646e-09] [-8.54212371e-26 2.10301217e-09 6.18430646e-09] [-1.82126196e-09 -1.05150609e-09 6.18430646e-09] [-1.82126196e-09 1.05150609e-09 -6.18430646e-09] [ 1.82126196e-09 1.05150609e-09 -6.18430646e-09] [ 2.92216390e-25 -2.10301217e-09 -6.18430646e-09] [ 4.07160705e-10 -2.35074343e-10 -2.39068879e-09] [-2.25601099e-26 4.70148686e-10 -2.39068879e-09] [-4.07160705e-10 -2.35074343e-10 -2.39068879e-09] [-4.07160705e-10 2.35074343e-10 2.39068879e-09] [ 4.07160705e-10 2.35074343e-10 2.39068879e-09] [ 2.25601099e-26 -4.70148686e-10 2.39068879e-09] [ 4.07160705e-10 -2.35074343e-10 -2.39068879e-09] [-7.42588982e-26 4.70148686e-10 -2.39068879e-09] [-4.07160705e-10 -2.35074343e-10 -2.39068879e-09] [-4.07160705e-10 2.35074343e-10 2.39068879e-09] [ 4.07160705e-10 2.35074343e-10 2.39068879e-09] [ 5.54097559e-26 -4.70148686e-10 2.39068879e-09] [ 4.07160705e-10 -2.35074343e-10 -2.39068879e-09] [-1.21109048e-25 4.70148686e-10 -2.39068879e-09] [-4.07160705e-10 -2.35074343e-10 -2.39068879e-09] [-4.07160705e-10 2.35074343e-10 2.39068879e-09] [ 4.07160705e-10 2.35074343e-10 2.39068879e-09] [ 5.54097559e-26 -4.70148686e-10 2.39068879e-09] [-2.78446463e-09 6.06542866e-09 -1.42018388e-09] [-3.86058299e-09 -5.44413144e-09 -1.42018388e-09] [ 6.64504762e-09 -6.21297221e-10 -1.42018388e-09] [ 6.64504762e-09 6.21297221e-10 1.42018388e-09] [-2.78446463e-09 -6.06542866e-09 1.42018388e-09] [-3.86058299e-09 5.44413144e-09 1.42018388e-09] [-2.78446463e-09 6.06542866e-09 -1.42018388e-09] [-3.86058299e-09 -5.44413144e-09 -1.42018388e-09] [ 6.64504762e-09 -6.21297221e-10 -1.42018388e-09] [ 6.64504762e-09 6.21297221e-10 1.42018388e-09] [-2.78446463e-09 -6.06542866e-09 1.42018388e-09] [-3.86058299e-09 5.44413144e-09 1.42018388e-09] [-2.78446463e-09 6.06542866e-09 -1.42018388e-09] [-3.86058299e-09 -5.44413144e-09 -1.42018388e-09] [ 6.64504762e-09 -6.21297221e-10 -1.42018388e-09] [ 6.64504762e-09 6.21297221e-10 1.42018388e-09] [-2.78446463e-09 -6.06542866e-09 1.42018388e-09] [-3.86058299e-09 5.44413144e-09 1.42018388e-09] [ 2.78446463e-09 -6.06542866e-09 1.42018388e-09] [ 3.86058299e-09 5.44413144e-09 1.42018388e-09] [-6.64504762e-09 6.21297221e-10 1.42018388e-09] [-6.64504762e-09 -6.21297221e-10 -1.42018388e-09] [ 2.78446463e-09 6.06542866e-09 -1.42018388e-09] [ 3.86058299e-09 -5.44413144e-09 -1.42018388e-09] [ 2.78446463e-09 -6.06542866e-09 1.42018388e-09] [ 3.86058299e-09 5.44413144e-09 1.42018388e-09] [-6.64504762e-09 6.21297221e-10 1.42018388e-09] [-6.64504762e-09 -6.21297221e-10 -1.42018388e-09] [ 2.78446463e-09 6.06542866e-09 -1.42018388e-09] [ 3.86058299e-09 -5.44413144e-09 -1.42018388e-09] [ 2.78446463e-09 -6.06542866e-09 1.42018388e-09] [ 3.86058299e-09 5.44413144e-09 1.42018388e-09] [-6.64504762e-09 6.21297221e-10 1.42018388e-09] [-6.64504762e-09 -6.21297221e-10 -1.42018388e-09] [ 2.78446463e-09 6.06542866e-09 -1.42018388e-09] [ 3.86058299e-09 -5.44413144e-09 -1.42018388e-09] [ 2.75116583e-09 -9.22993702e-11 1.85082591e-09] [-1.29564931e-09 2.42872918e-09 1.85082591e-09] [-1.45551651e-09 -2.33642981e-09 1.85082591e-09] [-1.45551651e-09 2.33642981e-09 -1.85082591e-09] [ 2.75116583e-09 9.22993702e-11 -1.85082591e-09] [-1.29564931e-09 -2.42872918e-09 -1.85082591e-09] [ 2.75116583e-09 -9.22993702e-11 1.85082591e-09] [-1.29564931e-09 2.42872918e-09 1.85082591e-09] [-1.45551651e-09 -2.33642981e-09 1.85082591e-09] [-1.45551651e-09 2.33642981e-09 -1.85082591e-09] [ 2.75116583e-09 9.22993702e-11 -1.85082591e-09] [-1.29564931e-09 -2.42872918e-09 -1.85082591e-09] [ 2.75116583e-09 -9.22993702e-11 1.85082591e-09] [-1.29564931e-09 2.42872918e-09 1.85082591e-09] [-1.45551651e-09 -2.33642981e-09 1.85082591e-09] [-1.45551651e-09 2.33642981e-09 -1.85082591e-09] [ 2.75116583e-09 9.22993702e-11 -1.85082591e-09] [-1.29564931e-09 -2.42872918e-09 -1.85082591e-09] [-2.75116583e-09 9.22993702e-11 -1.85082591e-09] [ 1.29564931e-09 -2.42872918e-09 -1.85082591e-09] [ 1.45551651e-09 2.33642981e-09 -1.85082591e-09] [ 1.45551651e-09 -2.33642981e-09 1.85082591e-09] [-2.75116583e-09 -9.22993702e-11 1.85082591e-09] [ 1.29564931e-09 2.42872918e-09 1.85082591e-09] [-2.75116583e-09 9.22993702e-11 -1.85082591e-09] [ 1.29564931e-09 -2.42872918e-09 -1.85082591e-09] [ 1.45551651e-09 2.33642981e-09 -1.85082591e-09] [ 1.45551651e-09 -2.33642981e-09 1.85082591e-09] [-2.75116583e-09 -9.22993702e-11 1.85082591e-09] [ 1.29564931e-09 2.42872918e-09 1.85082591e-09] [-2.75116583e-09 9.22993702e-11 -1.85082591e-09] [ 1.29564931e-09 -2.42872918e-09 -1.85082591e-09] [ 1.45551651e-09 2.33642981e-09 -1.85082591e-09] [ 1.45551651e-09 -2.33642981e-09 1.85082591e-09] [-2.75116583e-09 -9.22993702e-11 1.85082591e-09] [ 1.29564931e-09 2.42872918e-09 1.85082591e-09] [-4.01578506e-10 1.88704755e-10 -1.18320184e-10] [ 3.73661415e-11 -4.42129565e-10 -1.18320184e-10] [ 3.64212365e-10 2.53424810e-10 -1.18320184e-10] [ 3.64212365e-10 -2.53424810e-10 1.18320184e-10] [-4.01578506e-10 -1.88704755e-10 1.18320184e-10] [ 3.73661415e-11 4.42129565e-10 1.18320184e-10] [-4.01578506e-10 1.88704755e-10 -1.18320184e-10] [ 3.73661415e-11 -4.42129565e-10 -1.18320184e-10] [ 3.64212365e-10 2.53424810e-10 -1.18320184e-10] [ 3.64212365e-10 -2.53424810e-10 1.18320184e-10] [-4.01578506e-10 -1.88704755e-10 1.18320184e-10] [ 3.73661415e-11 4.42129565e-10 1.18320184e-10] [-4.01578506e-10 1.88704755e-10 -1.18320184e-10] [ 3.73661415e-11 -4.42129565e-10 -1.18320184e-10] [ 3.64212365e-10 2.53424810e-10 -1.18320184e-10] [ 3.64212365e-10 -2.53424810e-10 1.18320184e-10] [-4.01578506e-10 -1.88704755e-10 1.18320184e-10] [ 3.73661415e-11 4.42129565e-10 1.18320184e-10] [ 4.01578506e-10 -1.88704755e-10 1.18320184e-10] [-3.73661415e-11 4.42129565e-10 1.18320184e-10] [-3.64212365e-10 -2.53424810e-10 1.18320184e-10] [-3.64212365e-10 2.53424810e-10 -1.18320184e-10] [ 4.01578506e-10 1.88704755e-10 -1.18320184e-10] [-3.73661415e-11 -4.42129565e-10 -1.18320184e-10] [ 4.01578506e-10 -1.88704755e-10 1.18320184e-10] [-3.73661415e-11 4.42129565e-10 1.18320184e-10] [-3.64212365e-10 -2.53424810e-10 1.18320184e-10] [-3.64212365e-10 2.53424810e-10 -1.18320184e-10] [ 4.01578506e-10 1.88704755e-10 -1.18320184e-10] [-3.73661415e-11 -4.42129565e-10 -1.18320184e-10] [ 4.01578506e-10 -1.88704755e-10 1.18320184e-10] [-3.73661415e-11 4.42129565e-10 1.18320184e-10] [-3.64212365e-10 -2.53424810e-10 1.18320184e-10] [-3.64212365e-10 2.53424810e-10 -1.18320184e-10] [ 4.01578506e-10 1.88704755e-10 -1.18320184e-10] [-3.73661415e-11 -4.42129565e-10 -1.18320184e-10] [-8.00113087e-10 1.63008175e-09 5.41309624e-10] [-1.01163566e-09 -1.50795914e-09 5.41309624e-10] [ 1.81174875e-09 -1.22122617e-10 5.41309624e-10] [ 1.81174875e-09 1.22122617e-10 -5.41309624e-10] [-8.00113087e-10 -1.63008175e-09 -5.41309624e-10] [-1.01163566e-09 1.50795914e-09 -5.41309624e-10] [-8.00113087e-10 1.63008175e-09 5.41309624e-10] [-1.01163566e-09 -1.50795914e-09 5.41309624e-10] [ 1.81174875e-09 -1.22122617e-10 5.41309624e-10] [ 1.81174875e-09 1.22122617e-10 -5.41309624e-10] [-8.00113087e-10 -1.63008175e-09 -5.41309624e-10] [-1.01163566e-09 1.50795914e-09 -5.41309624e-10] [-8.00113087e-10 1.63008175e-09 5.41309624e-10] [-1.01163566e-09 -1.50795914e-09 5.41309624e-10] [ 1.81174875e-09 -1.22122617e-10 5.41309624e-10] [ 1.81174875e-09 1.22122617e-10 -5.41309624e-10] [-8.00113087e-10 -1.63008175e-09 -5.41309624e-10] [-1.01163566e-09 1.50795914e-09 -5.41309624e-10] [ 8.00113087e-10 -1.63008175e-09 -5.41309624e-10] [ 1.01163566e-09 1.50795914e-09 -5.41309624e-10] [-1.81174875e-09 1.22122617e-10 -5.41309624e-10] [-1.81174875e-09 -1.22122617e-10 5.41309624e-10] [ 8.00113087e-10 1.63008175e-09 5.41309624e-10] [ 1.01163566e-09 -1.50795914e-09 5.41309624e-10] [ 8.00113087e-10 -1.63008175e-09 -5.41309624e-10] [ 1.01163566e-09 1.50795914e-09 -5.41309624e-10] [-1.81174875e-09 1.22122617e-10 -5.41309624e-10] [-1.81174875e-09 -1.22122617e-10 5.41309624e-10] [ 8.00113087e-10 1.63008175e-09 5.41309624e-10] [ 1.01163566e-09 -1.50795914e-09 5.41309624e-10] [ 8.00113087e-10 -1.63008175e-09 -5.41309624e-10] [ 1.01163566e-09 1.50795914e-09 -5.41309624e-10] [-1.81174875e-09 1.22122617e-10 -5.41309624e-10] [-1.81174875e-09 -1.22122617e-10 5.41309624e-10] [ 8.00113087e-10 1.63008175e-09 5.41309624e-10] [ 1.01163566e-09 -1.50795914e-09 5.41309624e-10]] stress = [-1.02985062e-11 -1.02985062e-11 5.75239005e-11 -3.02476230e-33 -5.23904198e-33 -2.06728918e-27] energy per atom = -5.259343971006194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0