element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_aP28_2_4i_10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2534', '0.96116801', '2.2726996', '95.9689', '81.1015', '89.5082', '0.094900612', '0.56678837', '0.62698372', '0.40608985', '0.031988114', '0.35682077', '0.40725966', '0.53038484', '0.85755825', '0.093785833', '0.068427484', '0.12670551', '0.39493432', '0.33445051', '0.6612581', '0.083425767', '0.80611489', '0.35361708', '0.084285722', '0.3048354', '0.85307972', '0.39326532', '0.83593757', '0.16146417', '0.30244009', '0.86079952', '0.53673844', '0.20835705', '0.34847345', '0.46423572', '0.20905005', '0.8485563', '0.96461926', '0.30172821', '0.3615316', '0.036199912', '0.25092858', '0.83780951', '0.75205026', '0.24940442', '0.33935911', '0.2516345'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09490061 0.56678837 0.62698372] [0.40608985 0.03198811 0.35682077] [0.40725966 0.53038484 0.85755825] [0.09378583 0.06842748 0.12670551] [0.39493432 0.33445051 0.6612581 ] [0.08342577 0.80611489 0.35361708] [0.08428572 0.3048354 0.85307972] [0.39326532 0.83593757 0.16146417] [0.30244009 0.86079952 0.53673844] [0.20835705 0.34847345 0.46423572] [0.20905005 0.8485563 0.96461926] [0.30172821 0.3615316 0.03619991] [0.25092858 0.83780951 0.75205026] [0.24940442 0.33935911 0.2516345 ]] spacegroup = 2 cell = [[5.2534, 0, 0], [0.043341140440124, 5.0492139888843, 0], [1.8468403762078, -1.2574603137783, 11.728480146382]] ========================================= Step Time Energy fmax BFGS: 0 16:37:24 -130.017136 2.972240 BFGS: 1 16:37:24 -130.538084 2.949951 BFGS: 2 16:37:24 -131.079971 2.907443 BFGS: 3 16:37:24 -131.565347 2.851945 BFGS: 4 16:37:24 -132.012550 2.784207 BFGS: 5 16:37:25 -132.427129 2.717396 BFGS: 6 16:37:25 -132.815050 2.657068 BFGS: 7 16:37:25 -133.179708 2.593144 BFGS: 8 16:37:25 -133.524912 2.528694 BFGS: 9 16:37:25 -133.854260 2.469590 BFGS: 10 16:37:25 -134.172172 2.434168 BFGS: 11 16:37:25 -134.480518 2.399215 BFGS: 12 16:37:25 -134.780419 2.364371 BFGS: 13 16:37:25 -135.072775 2.330084 BFGS: 14 16:37:25 -135.358140 2.296812 BFGS: 15 16:37:25 -135.637025 2.263333 BFGS: 16 16:37:25 -135.910021 2.229816 BFGS: 17 16:37:25 -136.177575 2.196305 BFGS: 18 16:37:25 -136.440026 2.162748 BFGS: 19 16:37:25 -136.697611 2.129004 BFGS: 20 16:37:25 -136.950471 2.094847 BFGS: 21 16:37:25 -137.198638 2.059975 BFGS: 22 16:37:25 -137.442035 2.024032 BFGS: 23 16:37:26 -137.680469 1.986632 BFGS: 24 16:37:26 -137.913640 1.947393 BFGS: 25 16:37:26 -138.141163 1.905986 BFGS: 26 16:37:26 -138.362597 1.862172 BFGS: 27 16:37:26 -138.577491 1.815828 BFGS: 28 16:37:26 -138.785423 1.766960 BFGS: 29 16:37:26 -138.986039 1.715694 BFGS: 30 16:37:26 -139.179070 1.662237 BFGS: 31 16:37:26 -139.364336 1.606850 BFGS: 32 16:37:26 -139.541731 1.549805 BFGS: 33 16:37:26 -139.711209 1.491355 BFGS: 34 16:37:27 -139.872757 1.431755 BFGS: 35 16:37:27 -140.026580 1.375719 BFGS: 36 16:37:27 -140.172970 1.320340 BFGS: 37 16:37:27 -140.311871 1.264087 BFGS: 38 16:37:27 -140.443203 1.206957 BFGS: 39 16:37:27 -140.566885 1.148949 BFGS: 40 16:37:27 -140.682840 1.090067 BFGS: 41 16:37:27 -140.790995 1.030319 BFGS: 42 16:37:27 -140.891287 0.969721 BFGS: 43 16:37:27 -140.983663 0.908294 BFGS: 44 16:37:27 -141.068083 0.846070 BFGS: 45 16:37:27 -141.144522 0.783093 BFGS: 46 16:37:27 -141.212980 0.719422 BFGS: 47 16:37:28 -141.273490 0.655742 BFGS: 48 16:37:28 -141.326232 0.592532 BFGS: 49 16:37:28 -141.371410 0.529079 BFGS: 50 16:37:28 -141.409249 0.465664 BFGS: 51 16:37:28 -141.439958 0.400058 BFGS: 52 16:37:28 -141.463503 0.331825 BFGS: 53 16:37:28 -141.481415 0.327023 BFGS: 54 16:37:28 -141.495443 0.366833 BFGS: 55 16:37:28 -141.508017 0.393940 BFGS: 56 16:37:28 -141.522747 0.397855 BFGS: 57 16:37:28 -141.542663 0.361850 BFGS: 58 16:37:28 -141.562793 0.307900 BFGS: 59 16:37:28 -141.577750 0.250440 BFGS: 60 16:37:28 -141.588090 0.198890 BFGS: 61 16:37:28 -141.595320 0.211783 BFGS: 62 16:37:28 -141.607397 0.218752 BFGS: 63 16:37:29 -141.622407 0.196874 BFGS: 64 16:37:29 -141.633742 0.151736 BFGS: 65 16:37:29 -141.643158 0.169457 BFGS: 66 16:37:29 -141.651848 0.152636 BFGS: 67 16:37:29 -141.659571 0.110965 BFGS: 68 16:37:29 -141.665982 0.094873 BFGS: 69 16:37:29 -141.669608 0.078041 BFGS: 70 16:37:29 -141.673315 0.087244 BFGS: 71 16:37:29 -141.675767 0.091982 BFGS: 72 16:37:29 -141.677551 0.068463 BFGS: 73 16:37:29 -141.678749 0.042600 BFGS: 74 16:37:29 -141.679444 0.042706 BFGS: 75 16:37:29 -141.679775 0.034708 BFGS: 76 16:37:29 -141.679980 0.023664 BFGS: 77 16:37:29 -141.680145 0.023895 BFGS: 78 16:37:29 -141.680267 0.026787 BFGS: 79 16:37:29 -141.680365 0.029379 BFGS: 80 16:37:29 -141.680477 0.030558 BFGS: 81 16:37:29 -141.680627 0.029094 BFGS: 82 16:37:29 -141.680800 0.024200 BFGS: 83 16:37:30 -141.680965 0.023488 BFGS: 84 16:37:30 -141.681119 0.019493 BFGS: 85 16:37:30 -141.681280 0.015402 BFGS: 86 16:37:30 -141.681429 0.016010 BFGS: 87 16:37:30 -141.681523 0.012330 BFGS: 88 16:37:30 -141.681564 0.009439 BFGS: 89 16:37:30 -141.681583 0.006451 BFGS: 90 16:37:31 -141.681595 0.004554 BFGS: 91 16:37:31 -141.681604 0.004045 BFGS: 92 16:37:31 -141.681609 0.004183 BFGS: 93 16:37:31 -141.681612 0.004127 BFGS: 94 16:37:31 -141.681614 0.003789 BFGS: 95 16:37:31 -141.681616 0.003387 BFGS: 96 16:37:31 -141.681618 0.003228 BFGS: 97 16:37:31 -141.681620 0.003174 BFGS: 98 16:37:31 -141.681622 0.002917 BFGS: 99 16:37:31 -141.681625 0.003031 BFGS: 100 16:37:31 -141.681629 0.003452 BFGS: 101 16:37:31 -141.681632 0.003437 BFGS: 102 16:37:31 -141.681636 0.002721 BFGS: 103 16:37:32 -141.681638 0.001828 BFGS: 104 16:37:32 -141.681639 0.001445 BFGS: 105 16:37:32 -141.681639 0.000994 BFGS: 106 16:37:32 -141.681639 0.000905 BFGS: 107 16:37:32 -141.681640 0.000961 BFGS: 108 16:37:32 -141.681640 0.000710 BFGS: 109 16:37:32 -141.681640 0.000719 BFGS: 110 16:37:32 -141.681640 0.000601 BFGS: 111 16:37:32 -141.681640 0.000535 BFGS: 112 16:37:33 -141.681641 0.000584 BFGS: 113 16:37:33 -141.681641 0.000578 BFGS: 114 16:37:33 -141.681641 0.000499 BFGS: 115 16:37:33 -141.681641 0.000396 BFGS: 116 16:37:33 -141.681641 0.000359 BFGS: 117 16:37:34 -141.681641 0.000348 BFGS: 118 16:37:34 -141.681641 0.000316 BFGS: 119 16:37:34 -141.681641 0.000299 BFGS: 120 16:37:34 -141.681641 0.000245 BFGS: 121 16:37:34 -141.681641 0.000264 BFGS: 122 16:37:34 -141.681641 0.000268 BFGS: 123 16:37:35 -141.681641 0.000295 BFGS: 124 16:37:35 -141.681641 0.000326 BFGS: 125 16:37:35 -141.681641 0.000303 BFGS: 126 16:37:35 -141.681641 0.000207 BFGS: 127 16:37:35 -141.681641 0.000158 BFGS: 128 16:37:35 -141.681641 0.000117 BFGS: 129 16:37:35 -141.681641 0.000084 BFGS: 130 16:37:35 -141.681641 0.000068 BFGS: 131 16:37:35 -141.681641 0.000057 BFGS: 132 16:37:35 -141.681641 0.000054 BFGS: 133 16:37:35 -141.681641 0.000039 BFGS: 134 16:37:35 -141.681641 0.000026 BFGS: 135 16:37:36 -141.681641 0.000017 BFGS: 136 16:37:36 -141.681641 0.000013 BFGS: 137 16:37:36 -141.681641 0.000011 BFGS: 138 16:37:36 -141.681641 0.000007 BFGS: 139 16:37:36 -141.681641 0.000006 BFGS: 140 16:37:37 -141.681641 0.000006 BFGS: 141 16:37:37 -141.681641 0.000005 BFGS: 142 16:37:37 -141.681641 0.000004 BFGS: 143 16:37:37 -141.681641 0.000005 BFGS: 144 16:37:37 -141.681641 0.000005 BFGS: 145 16:37:37 -141.681641 0.000004 BFGS: 146 16:37:37 -141.681641 0.000004 BFGS: 147 16:37:37 -141.681641 0.000004 BFGS: 148 16:37:37 -141.681641 0.000005 BFGS: 149 16:37:37 -141.681641 0.000004 BFGS: 150 16:37:38 -141.681641 0.000003 BFGS: 151 16:37:38 -141.681641 0.000001 BFGS: 152 16:37:38 -141.681641 0.000001 BFGS: 153 16:37:38 -141.681641 0.000001 BFGS: 154 16:37:38 -141.681641 0.000001 BFGS: 155 16:37:38 -141.681641 0.000001 BFGS: 156 16:37:38 -141.681641 0.000001 BFGS: 157 16:37:38 -141.681641 0.000001 BFGS: 158 16:37:39 -141.681641 0.000001 BFGS: 159 16:37:39 -141.681641 0.000001 BFGS: 160 16:37:39 -141.681641 0.000000 BFGS: 161 16:37:39 -141.681641 0.000000 BFGS: 162 16:37:39 -141.681641 0.000000 BFGS: 163 16:37:39 -141.681641 0.000000 BFGS: 164 16:37:39 -141.681641 0.000000 BFGS: 165 16:37:39 -141.681641 0.000000 BFGS: 166 16:37:39 -141.681641 0.000000 BFGS: 167 16:37:40 -141.681641 0.000000 BFGS: 168 16:37:40 -141.681641 0.000000 BFGS: 169 16:37:40 -141.681641 0.000000 BFGS: 170 16:37:40 -141.681641 0.000000 BFGS: 171 16:37:40 -141.681641 0.000000 BFGS: 172 16:37:40 -141.681641 0.000000 BFGS: 173 16:37:40 -141.681641 0.000000 BFGS: 174 16:37:40 -141.681641 0.000000 BFGS: 175 16:37:40 -141.681641 0.000000 BFGS: 176 16:37:40 -141.681641 0.000000 BFGS: 177 16:37:40 -141.681641 0.000000 BFGS: 178 16:37:40 -141.681641 0.000000 BFGS: 179 16:37:40 -141.681641 0.000000 BFGS: 180 16:37:40 -141.681641 0.000000 BFGS: 181 16:37:40 -141.681641 0.000000 BFGS: 182 16:37:41 -141.681641 0.000000 BFGS: 183 16:37:41 -141.681641 0.000000 BFGS: 184 16:37:41 -141.681641 0.000000 BFGS: 185 16:37:41 -141.681641 0.000000 BFGS: 186 16:37:41 -141.681641 0.000000 BFGS: 187 16:37:41 -141.681641 0.000000 BFGS: 188 16:37:42 -141.681641 0.000000 BFGS: 189 16:37:42 -141.681641 0.000000 BFGS: 190 16:37:42 -141.681641 0.000000 BFGS: 191 16:37:42 -141.681641 0.000000 BFGS: 192 16:37:42 -141.681641 0.000000 BFGS: 193 16:37:43 -141.681641 0.000000 BFGS: 194 16:37:43 -141.681641 0.000000 BFGS: 195 16:37:43 -141.681641 0.000000 BFGS: 196 16:37:43 -141.681641 0.000000 BFGS: 197 16:37:43 -141.681641 0.000000 BFGS: 198 16:37:43 -141.681641 0.000000 BFGS: 199 16:37:43 -141.681641 0.000000 BFGS: 200 16:37:44 -141.681641 0.000000 BFGS: 201 16:37:44 -141.681641 0.000000 BFGS: 202 16:37:44 -141.681641 0.000000 BFGS: 203 16:37:44 -141.681641 0.000000 BFGS: 204 16:37:44 -141.681641 0.000000 BFGS: 205 16:37:44 -141.681641 0.000000 BFGS: 206 16:37:44 -141.681641 0.000000 BFGS: 207 16:37:44 -141.681641 0.000000 BFGS: 208 16:37:44 -141.681641 0.000000 BFGS: 209 16:37:44 -141.681641 0.000000 BFGS: 210 16:37:44 -141.681641 0.000000 BFGS: 211 16:37:45 -141.681641 0.000000 BFGS: 212 16:37:45 -141.681641 0.000000 BFGS: 213 16:37:45 -141.681641 0.000000 BFGS: 214 16:37:45 -141.681641 0.000000 BFGS: 215 16:37:45 -141.681641 0.000000 BFGS: 216 16:37:45 -141.681641 0.000000 BFGS: 217 16:37:45 -141.681641 0.000000 BFGS: 218 16:37:46 -141.681641 0.000000 BFGS: 219 16:37:46 -141.681641 0.000000 BFGS: 220 16:37:46 -141.681641 0.000000 BFGS: 221 16:37:46 -141.681641 0.000000 BFGS: 222 16:37:46 -141.681641 0.000000 BFGS: 223 16:37:46 -141.681641 0.000000 BFGS: 224 16:37:46 -141.681641 0.000000 BFGS: 225 16:37:46 -141.681641 0.000000 BFGS: 226 16:37:47 -141.681641 0.000000 BFGS: 227 16:37:47 -141.681641 0.000000 BFGS: 228 16:37:47 -141.681641 0.000000 BFGS: 229 16:37:47 -141.681641 0.000000 BFGS: 230 16:37:47 -141.681641 0.000000 BFGS: 231 16:37:47 -141.681641 0.000000 BFGS: 232 16:37:47 -141.681641 0.000000 BFGS: 233 16:37:47 -141.681641 0.000000 BFGS: 234 16:37:47 -141.681641 0.000000 BFGS: 235 16:37:47 -141.681641 0.000000 BFGS: 236 16:37:47 -141.681641 0.000000 BFGS: 237 16:37:47 -141.681641 0.000000 BFGS: 238 16:37:47 -141.681641 0.000000 BFGS: 239 16:37:47 -141.681641 0.000000 BFGS: 240 16:37:47 -141.681641 0.000000 BFGS: 241 16:37:47 -141.681641 0.000000 BFGS: 242 16:37:47 -141.681641 0.000000 BFGS: 243 16:37:48 -141.681641 0.000000 BFGS: 244 16:37:48 -141.681641 0.000000 BFGS: 245 16:37:48 -141.681641 0.000000 BFGS: 246 16:37:48 -141.681641 0.000000 BFGS: 247 16:37:48 -141.681641 0.000000 BFGS: 248 16:37:48 -141.681641 0.000000 BFGS: 249 16:37:48 -141.681641 0.000000 BFGS: 250 16:37:49 -141.681641 0.000000 BFGS: 251 16:37:49 -141.681641 0.000000 BFGS: 252 16:37:49 -141.681641 0.000000 BFGS: 253 16:37:49 -141.681641 0.000000 BFGS: 254 16:37:49 -141.681641 0.000000 BFGS: 255 16:37:49 -141.681641 0.000000 BFGS: 256 16:37:50 -141.681641 0.000000 BFGS: 257 16:37:50 -141.681641 0.000000 BFGS: 258 16:37:50 -141.681641 0.000000 BFGS: 259 16:37:50 -141.681641 0.000000 BFGS: 260 16:37:50 -141.681641 0.000000 BFGS: 261 16:37:51 -141.681641 0.000000 BFGS: 262 16:37:51 -141.681641 0.000000 BFGS: 263 16:37:51 -141.681641 0.000000 BFGS: 264 16:37:51 -141.681641 0.000000 BFGS: 265 16:37:51 -141.681641 0.000000 BFGS: 266 16:37:52 -141.681641 0.000000 BFGS: 267 16:37:52 -141.681641 0.000000 BFGS: 268 16:37:52 -141.681641 0.000000 BFGS: 269 16:37:52 -141.681641 0.000000 BFGS: 270 16:37:52 -141.681641 0.000000 BFGS: 271 16:37:52 -141.681641 0.000000 BFGS: 272 16:37:53 -141.681641 0.000000 BFGS: 273 16:37:53 -141.681641 0.000000 BFGS: 274 16:37:53 -141.681641 0.000000 BFGS: 275 16:37:53 -141.681641 0.000000 BFGS: 276 16:37:53 -141.681641 0.000000 BFGS: 277 16:37:53 -141.681641 0.000000 BFGS: 278 16:37:53 -141.681641 0.000000 BFGS: 279 16:37:54 -141.681641 0.000000 BFGS: 280 16:37:54 -141.681641 0.000000 BFGS: 281 16:37:54 -141.681641 0.000000 BFGS: 282 16:37:54 -141.681641 0.000000 BFGS: 283 16:37:54 -141.681641 0.000000 BFGS: 284 16:37:54 -141.681641 0.000000 BFGS: 285 16:37:54 -141.681641 0.000000 BFGS: 286 16:37:54 -141.681641 0.000000 BFGS: 287 16:37:54 -141.681641 0.000000 BFGS: 288 16:37:55 -141.681641 0.000000 BFGS: 289 16:37:55 -141.681641 0.000000 BFGS: 290 16:37:55 -141.681641 0.000000 BFGS: 291 16:37:55 -141.681641 0.000000 BFGS: 292 16:37:55 -141.681641 0.000000 BFGS: 293 16:37:55 -141.681641 0.000000 BFGS: 294 16:37:55 -141.681641 0.000000 BFGS: 295 16:37:55 -141.681641 0.000000 BFGS: 296 16:37:55 -141.681641 0.000000 BFGS: 297 16:37:55 -141.681641 0.000000 BFGS: 298 16:37:55 -141.681641 0.000000 BFGS: 299 16:37:56 -141.681641 0.000000 BFGS: 300 16:37:56 -141.681641 0.000000 BFGS: 301 16:37:56 -141.681641 0.000000 BFGS: 302 16:37:56 -141.681641 0.000000 BFGS: 303 16:37:56 -141.681641 0.000000 BFGS: 304 16:37:56 -141.681641 0.000000 BFGS: 305 16:37:56 -141.681641 0.000000 BFGS: 306 16:37:56 -141.681641 0.000000 BFGS: 307 16:37:56 -141.681641 0.000000 BFGS: 308 16:37:56 -141.681641 0.000000 BFGS: 309 16:37:56 -141.681641 0.000000 BFGS: 310 16:37:57 -141.681641 0.000000 BFGS: 311 16:37:57 -141.681641 0.000000 BFGS: 312 16:37:57 -141.681641 0.000000 BFGS: 313 16:37:57 -141.681641 0.000000 BFGS: 314 16:37:57 -141.681641 0.000000 BFGS: 315 16:37:57 -141.681641 0.000000 BFGS: 316 16:37:57 -141.681641 0.000000 BFGS: 317 16:37:57 -141.681641 0.000000 BFGS: 318 16:37:58 -141.681641 0.000000 BFGS: 319 16:37:58 -141.681641 0.000000 BFGS: 320 16:37:58 -141.681641 0.000000 BFGS: 321 16:37:58 -141.681641 0.000000 BFGS: 322 16:37:58 -141.681641 0.000000 BFGS: 323 16:37:58 -141.681641 0.000000 BFGS: 324 16:37:58 -141.681641 0.000000 BFGS: 325 16:37:58 -141.681641 0.000000 BFGS: 326 16:37:59 -141.681641 0.000000 BFGS: 327 16:37:59 -141.681641 0.000000 BFGS: 328 16:37:59 -141.681641 0.000000 BFGS: 329 16:37:59 -141.681641 0.000000 BFGS: 330 16:37:59 -141.681641 0.000000 BFGS: 331 16:37:59 -141.681641 0.000000 BFGS: 332 16:37:59 -141.681641 0.000000 BFGS: 333 16:38:00 -141.681641 0.000000 BFGS: 334 16:38:00 -141.681641 0.000000 BFGS: 335 16:38:00 -141.681641 0.000000 BFGS: 336 16:38:00 -141.681641 0.000000 BFGS: 337 16:38:00 -141.681641 0.000000 BFGS: 338 16:38:00 -141.681641 0.000000 BFGS: 339 16:38:00 -141.681641 0.000000 BFGS: 340 16:38:00 -141.681641 0.000000 BFGS: 341 16:38:00 -141.681641 0.000000 BFGS: 342 16:38:01 -141.681641 0.000000 BFGS: 343 16:38:01 -141.681641 0.000000 BFGS: 344 16:38:01 -141.681641 0.000000 BFGS: 345 16:38:01 -141.681641 0.000000 BFGS: 346 16:38:01 -141.681641 0.000000 BFGS: 347 16:38:01 -141.681641 0.000000 BFGS: 348 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16:38:10 -141.681641 0.000000 BFGS: 474 16:38:10 -141.681641 0.000000 BFGS: 475 16:38:10 -141.681641 0.000000 BFGS: 476 16:38:10 -141.681641 0.000000 BFGS: 477 16:38:10 -141.681641 0.000000 BFGS: 478 16:38:10 -141.681641 0.000000 BFGS: 479 16:38:11 -141.681641 0.000000 BFGS: 480 16:38:11 -141.681641 0.000000 BFGS: 481 16:38:11 -141.681641 0.000000 BFGS: 482 16:38:11 -141.681641 0.000000 BFGS: 483 16:38:11 -141.681641 0.000000 BFGS: 484 16:38:11 -141.681641 0.000000 BFGS: 485 16:38:11 -141.681641 0.000000 BFGS: 486 16:38:11 -141.681641 0.000000 BFGS: 487 16:38:11 -141.681641 0.000000 BFGS: 488 16:38:11 -141.681641 0.000000 BFGS: 489 16:38:11 -141.681641 0.000000 BFGS: 490 16:38:12 -141.681641 0.000000 BFGS: 491 16:38:12 -141.681641 0.000000 BFGS: 492 16:38:12 -141.681641 0.000000 BFGS: 493 16:38:12 -141.681641 0.000000 BFGS: 494 16:38:12 -141.681641 0.000000 BFGS: 495 16:38:12 -141.681641 0.000000 BFGS: 496 16:38:12 -141.681641 0.000000 BFGS: 497 16:38:12 -141.681641 0.000000 BFGS: 498 16:38:12 -141.681641 0.000000 BFGS: 499 16:38:12 -141.681641 0.000000 BFGS: 500 16:38:12 -141.681641 0.000000 BFGS: 501 16:38:12 -141.681641 0.000000 BFGS: 502 16:38:12 -141.681641 0.000000 BFGS: 503 16:38:12 -141.681641 0.000000 BFGS: 504 16:38:13 -141.681641 0.000000 BFGS: 505 16:38:13 -141.681641 0.000000 BFGS: 506 16:38:13 -141.681641 0.000000 BFGS: 507 16:38:13 -141.681641 0.000000 BFGS: 508 16:38:13 -141.681641 0.000000 BFGS: 509 16:38:13 -141.681641 0.000000 BFGS: 510 16:38:13 -141.681641 0.000000 BFGS: 511 16:38:13 -141.681641 0.000000 BFGS: 512 16:38:13 -141.681641 0.000000 BFGS: 513 16:38:13 -141.681641 0.000000 BFGS: 514 16:38:13 -141.681641 0.000000 BFGS: 515 16:38:13 -141.681641 0.000000 BFGS: 516 16:38:13 -141.681641 0.000000 BFGS: 517 16:38:13 -141.681641 0.000000 BFGS: 518 16:38:13 -141.681641 0.000000 BFGS: 519 16:38:13 -141.681641 0.000000 BFGS: 520 16:38:13 -141.681641 0.000000 Minimization converged after 520 steps. Maximum force component: 1.4769881774194825e-09 eV/Angstrom Maximum stress component: 9.828726822404566e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.08443755 0.55877532 0.62587055] [0.91556245 0.44122468 0.37412945] [0.42253718 0.04386035 0.34926858] [0.57746282 0.95613965 0.65073142] [0.42253718 0.54386035 0.84926858] [0.57746282 0.45613965 0.15073142] [0.08443755 0.05877532 0.12587055] [0.91556245 0.94122468 0.87412945] [0.41166294 0.34847768 0.66119859] [0.58833706 0.65152232 0.33880141] [0.07909175 0.82895754 0.35163026] [0.92090825 0.17104246 0.64836974] [0.07909175 0.32895754 0.85163026] [0.92090825 0.67104246 0.14836974] [0.41166294 0.84847768 0.16119859] [0.58833706 0.15152232 0.83880141] [0.3115653 0.84129255 0.53578333] [0.6884347 0.15870745 0.46421667] [0.20248074 0.33405963 0.46468305] [0.79751926 0.66594037 0.53531695] [0.20248074 0.83405963 0.96468305] [0.79751926 0.16594037 0.03531695] [0.3115653 0.34129255 0.03578333] [0.6884347 0.65870745 0.96421667] [0.23843402 0.82443309 0.75104136] [0.76156598 0.17556691 0.24895864] [0.23843402 0.32443309 0.25104136] [0.76156598 0.67556691 0.74895864]] cellpar = Cell([[4.86047396914388, -0.029834527183465777, -0.059910765510026345], [0.01166401078147739, 4.493019223948732, 0.081605019773832], [1.581482038071559, -0.9424879134887725, 11.036913885092192]]) forces = [[-1.38296947e-10 -4.05873355e-10 -3.30810104e-10] [ 1.38296947e-10 4.05873355e-10 3.30810104e-10] [ 1.99316748e-10 9.96066022e-10 -7.45800254e-10] [-1.99316748e-10 -9.96066022e-10 7.45800254e-10] [ 3.04457393e-10 -1.28002373e-09 1.18675781e-09] [-3.04457393e-10 1.28002373e-09 -1.18675781e-09] [ 1.02833256e-10 1.11278998e-09 -2.06301427e-10] [-1.02833256e-10 -1.11278998e-09 2.06301427e-10] [-2.18095456e-10 -1.24713040e-09 -3.44673200e-10] [ 2.18095456e-10 1.24713040e-09 3.44673200e-10] [ 1.32898805e-12 9.28977836e-10 9.65824740e-11] [-1.32898805e-12 -9.28977836e-10 -9.65824740e-11] [-4.93972940e-10 -1.42537277e-09 -3.25506170e-10] [ 4.93972940e-10 1.42537277e-09 3.25506170e-10] [ 6.93628021e-11 1.47698818e-09 7.88733040e-11] [-6.93628021e-11 -1.47698818e-09 -7.88733040e-11] [-5.24730395e-10 2.99388645e-10 5.66805133e-11] [ 5.24730395e-10 -2.99388645e-10 -5.66805133e-11] [ 5.33736759e-10 5.61168687e-10 -2.79721481e-11] [-5.33736759e-10 -5.61168687e-10 2.79721481e-11] [ 2.01619047e-10 -3.17303342e-10 3.43942434e-10] [-2.01619047e-10 3.17303342e-10 -3.43942434e-10] [-2.21948845e-10 6.60429804e-10 -7.16628879e-10] [ 2.21948845e-10 -6.60429804e-10 7.16628879e-10] [-1.36476877e-10 -1.44841711e-09 2.25644117e-10] [ 1.36476877e-10 1.44841711e-09 -2.25644117e-10] [ 3.14293274e-10 6.58483715e-10 7.86487390e-11] [-3.14293274e-10 -6.58483715e-10 -7.86487390e-11]] stress = [ 2.61882190e-11 -3.50266951e-10 3.35813211e-10 -2.60385132e-10 1.50217238e-10 9.82872682e-10] energy per atom = -5.06005861011232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B5_aP28_2_4i_10i, while relaxed is A2B5_aP14_2_2i_5i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.