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 17:27:42 -130.017136 2.9722 BFGS: 1 17:27:42 -130.538084 2.9500 BFGS: 2 17:27:43 -131.079971 2.9074 BFGS: 3 17:27:43 -131.565347 2.8519 BFGS: 4 17:27:43 -132.012550 2.7842 BFGS: 5 17:27:43 -132.427129 2.7174 BFGS: 6 17:27:43 -132.815050 2.6571 BFGS: 7 17:27:43 -133.179708 2.5931 BFGS: 8 17:27:43 -133.524912 2.5287 BFGS: 9 17:27:43 -133.854260 2.4696 BFGS: 10 17:27:43 -134.172172 2.4342 BFGS: 11 17:27:43 -134.480518 2.3992 BFGS: 12 17:27:43 -134.780419 2.3644 BFGS: 13 17:27:43 -135.072775 2.3301 BFGS: 14 17:27:43 -135.358140 2.2968 BFGS: 15 17:27:43 -135.637025 2.2633 BFGS: 16 17:27:43 -135.910021 2.2298 BFGS: 17 17:27:43 -136.177575 2.1963 BFGS: 18 17:27:43 -136.440026 2.1627 BFGS: 19 17:27:43 -136.697611 2.1290 BFGS: 20 17:27:43 -136.950471 2.0948 BFGS: 21 17:27:43 -137.198638 2.0600 BFGS: 22 17:27:43 -137.442035 2.0240 BFGS: 23 17:27:43 -137.680469 1.9866 BFGS: 24 17:27:43 -137.913640 1.9474 BFGS: 25 17:27:43 -138.141163 1.9060 BFGS: 26 17:27:43 -138.362597 1.8622 BFGS: 27 17:27:43 -138.577491 1.8158 BFGS: 28 17:27:43 -138.785423 1.7670 BFGS: 29 17:27:43 -138.986039 1.7157 BFGS: 30 17:27:43 -139.179070 1.6622 BFGS: 31 17:27:43 -139.364336 1.6069 BFGS: 32 17:27:43 -139.541731 1.5498 BFGS: 33 17:27:43 -139.711209 1.4914 BFGS: 34 17:27:43 -139.872757 1.4318 BFGS: 35 17:27:43 -140.026580 1.3757 BFGS: 36 17:27:43 -140.172970 1.3203 BFGS: 37 17:27:43 -140.311871 1.2641 BFGS: 38 17:27:43 -140.443203 1.2070 BFGS: 39 17:27:43 -140.566885 1.1489 BFGS: 40 17:27:43 -140.682840 1.0901 BFGS: 41 17:27:43 -140.790995 1.0303 BFGS: 42 17:27:43 -140.891287 0.9697 BFGS: 43 17:27:43 -140.983663 0.9083 BFGS: 44 17:27:43 -141.068083 0.8461 BFGS: 45 17:27:43 -141.144522 0.7831 BFGS: 46 17:27:43 -141.212980 0.7194 BFGS: 47 17:27:43 -141.273490 0.6557 BFGS: 48 17:27:43 -141.326232 0.5925 BFGS: 49 17:27:43 -141.371410 0.5291 BFGS: 50 17:27:43 -141.409249 0.4657 BFGS: 51 17:27:43 -141.439958 0.4001 BFGS: 52 17:27:43 -141.463503 0.3318 BFGS: 53 17:27:43 -141.481415 0.3270 BFGS: 54 17:27:43 -141.495443 0.3668 BFGS: 55 17:27:43 -141.508017 0.3939 BFGS: 56 17:27:43 -141.522747 0.3979 BFGS: 57 17:27:43 -141.542663 0.3619 BFGS: 58 17:27:43 -141.562793 0.3079 BFGS: 59 17:27:43 -141.577750 0.2504 BFGS: 60 17:27:43 -141.588090 0.1989 BFGS: 61 17:27:43 -141.595320 0.2118 BFGS: 62 17:27:43 -141.607397 0.2188 BFGS: 63 17:27:43 -141.622407 0.1969 BFGS: 64 17:27:43 -141.633742 0.1517 BFGS: 65 17:27:43 -141.643158 0.1695 BFGS: 66 17:27:43 -141.651848 0.1526 BFGS: 67 17:27:43 -141.659571 0.1110 BFGS: 68 17:27:43 -141.665982 0.0949 BFGS: 69 17:27:43 -141.669608 0.0780 BFGS: 70 17:27:43 -141.673315 0.0872 BFGS: 71 17:27:43 -141.675767 0.0920 BFGS: 72 17:27:43 -141.677551 0.0685 BFGS: 73 17:27:43 -141.678749 0.0426 BFGS: 74 17:27:43 -141.679444 0.0427 BFGS: 75 17:27:43 -141.679775 0.0347 BFGS: 76 17:27:43 -141.679980 0.0237 BFGS: 77 17:27:43 -141.680145 0.0239 BFGS: 78 17:27:43 -141.680267 0.0268 BFGS: 79 17:27:43 -141.680365 0.0294 BFGS: 80 17:27:43 -141.680477 0.0306 BFGS: 81 17:27:43 -141.680627 0.0291 BFGS: 82 17:27:43 -141.680800 0.0242 BFGS: 83 17:27:43 -141.680965 0.0235 BFGS: 84 17:27:43 -141.681119 0.0195 BFGS: 85 17:27:43 -141.681280 0.0154 BFGS: 86 17:27:43 -141.681429 0.0160 BFGS: 87 17:27:43 -141.681523 0.0123 BFGS: 88 17:27:43 -141.681564 0.0094 BFGS: 89 17:27:43 -141.681583 0.0065 BFGS: 90 17:27:43 -141.681595 0.0046 BFGS: 91 17:27:43 -141.681604 0.0040 BFGS: 92 17:27:43 -141.681609 0.0042 BFGS: 93 17:27:43 -141.681612 0.0041 BFGS: 94 17:27:43 -141.681614 0.0038 BFGS: 95 17:27:43 -141.681616 0.0034 BFGS: 96 17:27:43 -141.681618 0.0032 BFGS: 97 17:27:43 -141.681620 0.0032 BFGS: 98 17:27:43 -141.681622 0.0029 BFGS: 99 17:27:43 -141.681625 0.0030 BFGS: 100 17:27:43 -141.681629 0.0035 BFGS: 101 17:27:43 -141.681632 0.0034 BFGS: 102 17:27:43 -141.681636 0.0027 BFGS: 103 17:27:43 -141.681638 0.0018 BFGS: 104 17:27:43 -141.681639 0.0014 BFGS: 105 17:27:43 -141.681639 0.0010 BFGS: 106 17:27:43 -141.681639 0.0009 BFGS: 107 17:27:43 -141.681640 0.0010 BFGS: 108 17:27:43 -141.681640 0.0007 BFGS: 109 17:27:43 -141.681640 0.0007 BFGS: 110 17:27:43 -141.681640 0.0006 BFGS: 111 17:27:43 -141.681640 0.0005 BFGS: 112 17:27:43 -141.681641 0.0006 BFGS: 113 17:27:43 -141.681641 0.0006 BFGS: 114 17:27:43 -141.681641 0.0005 BFGS: 115 17:27:43 -141.681641 0.0004 BFGS: 116 17:27:43 -141.681641 0.0004 BFGS: 117 17:27:43 -141.681641 0.0003 BFGS: 118 17:27:43 -141.681641 0.0003 BFGS: 119 17:27:43 -141.681641 0.0003 BFGS: 120 17:27:43 -141.681641 0.0002 BFGS: 121 17:27:43 -141.681641 0.0003 BFGS: 122 17:27:43 -141.681641 0.0003 BFGS: 123 17:27:43 -141.681641 0.0003 BFGS: 124 17:27:43 -141.681641 0.0003 BFGS: 125 17:27:43 -141.681641 0.0003 BFGS: 126 17:27:43 -141.681641 0.0002 BFGS: 127 17:27:43 -141.681641 0.0002 BFGS: 128 17:27:43 -141.681641 0.0001 BFGS: 129 17:27:43 -141.681641 0.0001 BFGS: 130 17:27:43 -141.681641 0.0001 BFGS: 131 17:27:43 -141.681641 0.0001 BFGS: 132 17:27:43 -141.681641 0.0001 BFGS: 133 17:27:43 -141.681641 0.0000 BFGS: 134 17:27:43 -141.681641 0.0000 BFGS: 135 17:27:43 -141.681641 0.0000 BFGS: 136 17:27:43 -141.681641 0.0000 BFGS: 137 17:27:43 -141.681641 0.0000 BFGS: 138 17:27:43 -141.681641 0.0000 BFGS: 139 17:27:43 -141.681641 0.0000 BFGS: 140 17:27:43 -141.681641 0.0000 BFGS: 141 17:27:43 -141.681641 0.0000 BFGS: 142 17:27:43 -141.681641 0.0000 BFGS: 143 17:27:43 -141.681641 0.0000 BFGS: 144 17:27:43 -141.681641 0.0000 BFGS: 145 17:27:43 -141.681641 0.0000 BFGS: 146 17:27:43 -141.681641 0.0000 BFGS: 147 17:27:43 -141.681641 0.0000 BFGS: 148 17:27:43 -141.681641 0.0000 BFGS: 149 17:27:43 -141.681641 0.0000 BFGS: 150 17:27:43 -141.681641 0.0000 BFGS: 151 17:27:43 -141.681641 0.0000 BFGS: 152 17:27:43 -141.681641 0.0000 BFGS: 153 17:27:43 -141.681641 0.0000 BFGS: 154 17:27:43 -141.681641 0.0000 BFGS: 155 17:27:43 -141.681641 0.0000 BFGS: 156 17:27:43 -141.681641 0.0000 BFGS: 157 17:27:43 -141.681641 0.0000 BFGS: 158 17:27:43 -141.681641 0.0000 BFGS: 159 17:27:43 -141.681641 0.0000 BFGS: 160 17:27:43 -141.681641 0.0000 BFGS: 161 17:27:43 -141.681641 0.0000 BFGS: 162 17:27:43 -141.681641 0.0000 BFGS: 163 17:27:44 -141.681641 0.0000 BFGS: 164 17:27:44 -141.681641 0.0000 BFGS: 165 17:27:44 -141.681641 0.0000 BFGS: 166 17:27:44 -141.681641 0.0000 BFGS: 167 17:27:44 -141.681641 0.0000 BFGS: 168 17:27:44 -141.681641 0.0000 BFGS: 169 17:27:44 -141.681641 0.0000 BFGS: 170 17:27:44 -141.681641 0.0000 BFGS: 171 17:27:44 -141.681641 0.0000 BFGS: 172 17:27:44 -141.681641 0.0000 BFGS: 173 17:27:44 -141.681641 0.0000 BFGS: 174 17:27:44 -141.681641 0.0000 BFGS: 175 17:27:44 -141.681641 0.0000 BFGS: 176 17:27:44 -141.681641 0.0000 BFGS: 177 17:27:44 -141.681641 0.0000 BFGS: 178 17:27:44 -141.681641 0.0000 BFGS: 179 17:27:44 -141.681641 0.0000 BFGS: 180 17:27:44 -141.681641 0.0000 BFGS: 181 17:27:44 -141.681641 0.0000 BFGS: 182 17:27:44 -141.681641 0.0000 BFGS: 183 17:27:44 -141.681641 0.0000 BFGS: 184 17:27:44 -141.681641 0.0000 BFGS: 185 17:27:44 -141.681641 0.0000 BFGS: 186 17:27:44 -141.681641 0.0000 BFGS: 187 17:27:44 -141.681641 0.0000 BFGS: 188 17:27:44 -141.681641 0.0000 BFGS: 189 17:27:44 -141.681641 0.0000 BFGS: 190 17:27:44 -141.681641 0.0000 BFGS: 191 17:27:44 -141.681641 0.0000 BFGS: 192 17:27:44 -141.681641 0.0000 BFGS: 193 17:27:44 -141.681641 0.0000 BFGS: 194 17:27:44 -141.681641 0.0000 BFGS: 195 17:27:44 -141.681641 0.0000 BFGS: 196 17:27:44 -141.681641 0.0000 BFGS: 197 17:27:44 -141.681641 0.0000 BFGS: 198 17:27:44 -141.681641 0.0000 BFGS: 199 17:27:44 -141.681641 0.0000 BFGS: 200 17:27:44 -141.681641 0.0000 BFGS: 201 17:27:44 -141.681641 0.0000 BFGS: 202 17:27:44 -141.681641 0.0000 BFGS: 203 17:27:44 -141.681641 0.0000 BFGS: 204 17:27:44 -141.681641 0.0000 BFGS: 205 17:27:44 -141.681641 0.0000 BFGS: 206 17:27:44 -141.681641 0.0000 BFGS: 207 17:27:44 -141.681641 0.0000 BFGS: 208 17:27:44 -141.681641 0.0000 BFGS: 209 17:27:44 -141.681641 0.0000 BFGS: 210 17:27:44 -141.681641 0.0000 BFGS: 211 17:27:44 -141.681641 0.0000 BFGS: 212 17:27:44 -141.681641 0.0000 BFGS: 213 17:27:44 -141.681641 0.0000 BFGS: 214 17:27:44 -141.681641 0.0000 BFGS: 215 17:27:44 -141.681641 0.0000 BFGS: 216 17:27:44 -141.681641 0.0000 BFGS: 217 17:27:44 -141.681641 0.0000 BFGS: 218 17:27:44 -141.681641 0.0000 BFGS: 219 17:27:44 -141.681641 0.0000 BFGS: 220 17:27:44 -141.681641 0.0000 BFGS: 221 17:27:44 -141.681641 0.0000 BFGS: 222 17:27:44 -141.681641 0.0000 BFGS: 223 17:27:44 -141.681641 0.0000 BFGS: 224 17:27:44 -141.681641 0.0000 BFGS: 225 17:27:44 -141.681641 0.0000 BFGS: 226 17:27:44 -141.681641 0.0000 BFGS: 227 17:27:44 -141.681641 0.0000 BFGS: 228 17:27:44 -141.681641 0.0000 BFGS: 229 17:27:44 -141.681641 0.0000 BFGS: 230 17:27:44 -141.681641 0.0000 BFGS: 231 17:27:44 -141.681641 0.0000 BFGS: 232 17:27:44 -141.681641 0.0000 BFGS: 233 17:27:44 -141.681641 0.0000 BFGS: 234 17:27:44 -141.681641 0.0000 BFGS: 235 17:27:44 -141.681641 0.0000 BFGS: 236 17:27:44 -141.681641 0.0000 BFGS: 237 17:27:44 -141.681641 0.0000 BFGS: 238 17:27:44 -141.681641 0.0000 BFGS: 239 17:27:44 -141.681641 0.0000 BFGS: 240 17:27:44 -141.681641 0.0000 BFGS: 241 17:27:44 -141.681641 0.0000 BFGS: 242 17:27:44 -141.681641 0.0000 BFGS: 243 17:27:44 -141.681641 0.0000 BFGS: 244 17:27:44 -141.681641 0.0000 BFGS: 245 17:27:44 -141.681641 0.0000 BFGS: 246 17:27:44 -141.681641 0.0000 BFGS: 247 17:27:44 -141.681641 0.0000 BFGS: 248 17:27:44 -141.681641 0.0000 BFGS: 249 17:27:44 -141.681641 0.0000 BFGS: 250 17:27:44 -141.681641 0.0000 BFGS: 251 17:27:44 -141.681641 0.0000 BFGS: 252 17:27:44 -141.681641 0.0000 BFGS: 253 17:27:44 -141.681641 0.0000 BFGS: 254 17:27:44 -141.681641 0.0000 BFGS: 255 17:27:44 -141.681641 0.0000 BFGS: 256 17:27:44 -141.681641 0.0000 BFGS: 257 17:27:44 -141.681641 0.0000 BFGS: 258 17:27:44 -141.681641 0.0000 BFGS: 259 17:27:44 -141.681641 0.0000 BFGS: 260 17:27:44 -141.681641 0.0000 BFGS: 261 17:27:44 -141.681641 0.0000 BFGS: 262 17:27:44 -141.681641 0.0000 BFGS: 263 17:27:44 -141.681641 0.0000 BFGS: 264 17:27:44 -141.681641 0.0000 BFGS: 265 17:27:44 -141.681641 0.0000 BFGS: 266 17:27:44 -141.681641 0.0000 BFGS: 267 17:27:44 -141.681641 0.0000 BFGS: 268 17:27:44 -141.681641 0.0000 BFGS: 269 17:27:44 -141.681641 0.0000 BFGS: 270 17:27:44 -141.681641 0.0000 BFGS: 271 17:27:44 -141.681641 0.0000 BFGS: 272 17:27:44 -141.681641 0.0000 BFGS: 273 17:27:44 -141.681641 0.0000 BFGS: 274 17:27:44 -141.681641 0.0000 BFGS: 275 17:27:44 -141.681641 0.0000 BFGS: 276 17:27:44 -141.681641 0.0000 BFGS: 277 17:27:44 -141.681641 0.0000 BFGS: 278 17:27:44 -141.681641 0.0000 BFGS: 279 17:27:44 -141.681641 0.0000 BFGS: 280 17:27:44 -141.681641 0.0000 BFGS: 281 17:27:44 -141.681641 0.0000 BFGS: 282 17:27:44 -141.681641 0.0000 BFGS: 283 17:27:44 -141.681641 0.0000 BFGS: 284 17:27:44 -141.681641 0.0000 BFGS: 285 17:27:44 -141.681641 0.0000 BFGS: 286 17:27:44 -141.681641 0.0000 BFGS: 287 17:27:44 -141.681641 0.0000 BFGS: 288 17:27:44 -141.681641 0.0000 BFGS: 289 17:27:44 -141.681641 0.0000 BFGS: 290 17:27:44 -141.681641 0.0000 BFGS: 291 17:27:44 -141.681641 0.0000 BFGS: 292 17:27:44 -141.681641 0.0000 BFGS: 293 17:27:44 -141.681641 0.0000 BFGS: 294 17:27:44 -141.681641 0.0000 BFGS: 295 17:27:44 -141.681641 0.0000 BFGS: 296 17:27:44 -141.681641 0.0000 BFGS: 297 17:27:44 -141.681641 0.0000 BFGS: 298 17:27:44 -141.681641 0.0000 BFGS: 299 17:27:44 -141.681641 0.0000 BFGS: 300 17:27:44 -141.681641 0.0000 BFGS: 301 17:27:44 -141.681641 0.0000 BFGS: 302 17:27:44 -141.681641 0.0000 BFGS: 303 17:27:44 -141.681641 0.0000 BFGS: 304 17:27:44 -141.681641 0.0000 BFGS: 305 17:27:44 -141.681641 0.0000 BFGS: 306 17:27:44 -141.681641 0.0000 BFGS: 307 17:27:44 -141.681641 0.0000 BFGS: 308 17:27:44 -141.681641 0.0000 BFGS: 309 17:27:44 -141.681641 0.0000 BFGS: 310 17:27:44 -141.681641 0.0000 BFGS: 311 17:27:44 -141.681641 0.0000 BFGS: 312 17:27:44 -141.681641 0.0000 BFGS: 313 17:27:44 -141.681641 0.0000 BFGS: 314 17:27:44 -141.681641 0.0000 BFGS: 315 17:27:44 -141.681641 0.0000 BFGS: 316 17:27:44 -141.681641 0.0000 BFGS: 317 17:27:44 -141.681641 0.0000 BFGS: 318 17:27:44 -141.681641 0.0000 BFGS: 319 17:27:44 -141.681641 0.0000 BFGS: 320 17:27:44 -141.681641 0.0000 BFGS: 321 17:27:44 -141.681641 0.0000 BFGS: 322 17:27:44 -141.681641 0.0000 BFGS: 323 17:27:44 -141.681641 0.0000 BFGS: 324 17:27:44 -141.681641 0.0000 BFGS: 325 17:27:44 -141.681641 0.0000 BFGS: 326 17:27:44 -141.681641 0.0000 BFGS: 327 17:27:44 -141.681641 0.0000 BFGS: 328 17:27:44 -141.681641 0.0000 BFGS: 329 17:27:44 -141.681641 0.0000 BFGS: 330 17:27:44 -141.681641 0.0000 BFGS: 331 17:27:44 -141.681641 0.0000 BFGS: 332 17:27:44 -141.681641 0.0000 BFGS: 333 17:27:44 -141.681641 0.0000 BFGS: 334 17:27:44 -141.681641 0.0000 BFGS: 335 17:27:44 -141.681641 0.0000 BFGS: 336 17:27:45 -141.681641 0.0000 BFGS: 337 17:27:45 -141.681641 0.0000 BFGS: 338 17:27:45 -141.681641 0.0000 BFGS: 339 17:27:45 -141.681641 0.0000 BFGS: 340 17:27:45 -141.681641 0.0000 BFGS: 341 17:27:45 -141.681641 0.0000 BFGS: 342 17:27:45 -141.681641 0.0000 BFGS: 343 17:27:45 -141.681641 0.0000 BFGS: 344 17:27:45 -141.681641 0.0000 BFGS: 345 17:27:45 -141.681641 0.0000 BFGS: 346 17:27:45 -141.681641 0.0000 BFGS: 347 17:27:45 -141.681641 0.0000 BFGS: 348 17:27:45 -141.681641 0.0000 BFGS: 349 17:27:45 -141.681641 0.0000 BFGS: 350 17:27:45 -141.681641 0.0000 BFGS: 351 17:27:45 -141.681641 0.0000 BFGS: 352 17:27:45 -141.681641 0.0000 BFGS: 353 17:27:45 -141.681641 0.0000 BFGS: 354 17:27:45 -141.681641 0.0000 BFGS: 355 17:27:45 -141.681641 0.0000 BFGS: 356 17:27:45 -141.681641 0.0000 BFGS: 357 17:27:45 -141.681641 0.0000 BFGS: 358 17:27:45 -141.681641 0.0000 BFGS: 359 17:27:45 -141.681641 0.0000 BFGS: 360 17:27:45 -141.681641 0.0000 BFGS: 361 17:27:45 -141.681641 0.0000 BFGS: 362 17:27:45 -141.681641 0.0000 BFGS: 363 17:27:45 -141.681641 0.0000 BFGS: 364 17:27:45 -141.681641 0.0000 BFGS: 365 17:27:45 -141.681641 0.0000 BFGS: 366 17:27:45 -141.681641 0.0000 BFGS: 367 17:27:45 -141.681641 0.0000 BFGS: 368 17:27:45 -141.681641 0.0000 BFGS: 369 17:27:45 -141.681641 0.0000 BFGS: 370 17:27:45 -141.681641 0.0000 BFGS: 371 17:27:45 -141.681641 0.0000 BFGS: 372 17:27:45 -141.681641 0.0000 BFGS: 373 17:27:45 -141.681641 0.0000 BFGS: 374 17:27:45 -141.681641 0.0000 BFGS: 375 17:27:45 -141.681641 0.0000 BFGS: 376 17:27:45 -141.681641 0.0000 BFGS: 377 17:27:45 -141.681641 0.0000 BFGS: 378 17:27:45 -141.681641 0.0000 BFGS: 379 17:27:45 -141.681641 0.0000 BFGS: 380 17:27:45 -141.681641 0.0000 BFGS: 381 17:27:45 -141.681641 0.0000 BFGS: 382 17:27:45 -141.681641 0.0000 BFGS: 383 17:27:45 -141.681641 0.0000 BFGS: 384 17:27:45 -141.681641 0.0000 BFGS: 385 17:27:45 -141.681641 0.0000 BFGS: 386 17:27:45 -141.681641 0.0000 BFGS: 387 17:27:45 -141.681641 0.0000 BFGS: 388 17:27:45 -141.681641 0.0000 BFGS: 389 17:27:45 -141.681641 0.0000 BFGS: 390 17:27:45 -141.681641 0.0000 BFGS: 391 17:27:45 -141.681641 0.0000 BFGS: 392 17:27:45 -141.681641 0.0000 BFGS: 393 17:27:45 -141.681641 0.0000 BFGS: 394 17:27:45 -141.681641 0.0000 BFGS: 395 17:27:45 -141.681641 0.0000 BFGS: 396 17:27:45 -141.681641 0.0000 BFGS: 397 17:27:45 -141.681641 0.0000 BFGS: 398 17:27:45 -141.681641 0.0000 BFGS: 399 17:27:45 -141.681641 0.0000 BFGS: 400 17:27:45 -141.681641 0.0000 BFGS: 401 17:27:45 -141.681641 0.0000 BFGS: 402 17:27:45 -141.681641 0.0000 BFGS: 403 17:27:45 -141.681641 0.0000 BFGS: 404 17:27:45 -141.681641 0.0000 BFGS: 405 17:27:45 -141.681641 0.0000 BFGS: 406 17:27:45 -141.681641 0.0000 BFGS: 407 17:27:45 -141.681641 0.0000 BFGS: 408 17:27:45 -141.681641 0.0000 BFGS: 409 17:27:45 -141.681641 0.0000 BFGS: 410 17:27:45 -141.681641 0.0000 BFGS: 411 17:27:45 -141.681641 0.0000 BFGS: 412 17:27:45 -141.681641 0.0000 BFGS: 413 17:27:45 -141.681641 0.0000 BFGS: 414 17:27:45 -141.681641 0.0000 BFGS: 415 17:27:45 -141.681641 0.0000 BFGS: 416 17:27:45 -141.681641 0.0000 BFGS: 417 17:27:45 -141.681641 0.0000 BFGS: 418 17:27:45 -141.681641 0.0000 BFGS: 419 17:27:45 -141.681641 0.0000 BFGS: 420 17:27:45 -141.681641 0.0000 BFGS: 421 17:27:45 -141.681641 0.0000 BFGS: 422 17:27:45 -141.681641 0.0000 BFGS: 423 17:27:45 -141.681641 0.0000 BFGS: 424 17:27:45 -141.681641 0.0000 BFGS: 425 17:27:45 -141.681641 0.0000 BFGS: 426 17:27:45 -141.681641 0.0000 BFGS: 427 17:27:45 -141.681641 0.0000 BFGS: 428 17:27:45 -141.681641 0.0000 BFGS: 429 17:27:45 -141.681641 0.0000 BFGS: 430 17:27:45 -141.681641 0.0000 BFGS: 431 17:27:45 -141.681641 0.0000 BFGS: 432 17:27:45 -141.681641 0.0000 BFGS: 433 17:27:45 -141.681641 0.0000 BFGS: 434 17:27:45 -141.681641 0.0000 BFGS: 435 17:27:45 -141.681641 0.0000 BFGS: 436 17:27:45 -141.681641 0.0000 BFGS: 437 17:27:45 -141.681641 0.0000 BFGS: 438 17:27:45 -141.681641 0.0000 BFGS: 439 17:27:45 -141.681641 0.0000 BFGS: 440 17:27:45 -141.681641 0.0000 BFGS: 441 17:27:45 -141.681641 0.0000 BFGS: 442 17:27:45 -141.681641 0.0000 BFGS: 443 17:27:45 -141.681641 0.0000 BFGS: 444 17:27:45 -141.681641 0.0000 BFGS: 445 17:27:45 -141.681641 0.0000 BFGS: 446 17:27:45 -141.681641 0.0000 BFGS: 447 17:27:45 -141.681641 0.0000 BFGS: 448 17:27:45 -141.681641 0.0000 BFGS: 449 17:27:45 -141.681641 0.0000 BFGS: 450 17:27:45 -141.681641 0.0000 BFGS: 451 17:27:45 -141.681641 0.0000 BFGS: 452 17:27:45 -141.681641 0.0000 BFGS: 453 17:27:45 -141.681641 0.0000 BFGS: 454 17:27:45 -141.681641 0.0000 BFGS: 455 17:27:45 -141.681641 0.0000 BFGS: 456 17:27:45 -141.681641 0.0000 BFGS: 457 17:27:45 -141.681641 0.0000 BFGS: 458 17:27:45 -141.681641 0.0000 BFGS: 459 17:27:45 -141.681641 0.0000 BFGS: 460 17:27:45 -141.681641 0.0000 BFGS: 461 17:27:45 -141.681641 0.0000 BFGS: 462 17:27:45 -141.681641 0.0000 BFGS: 463 17:27:45 -141.681641 0.0000 BFGS: 464 17:27:45 -141.681641 0.0000 BFGS: 465 17:27:45 -141.681641 0.0000 BFGS: 466 17:27:45 -141.681641 0.0000 BFGS: 467 17:27:45 -141.681641 0.0000 BFGS: 468 17:27:45 -141.681641 0.0000 BFGS: 469 17:27:45 -141.681641 0.0000 BFGS: 470 17:27:45 -141.681641 0.0000 BFGS: 471 17:27:45 -141.681641 0.0000 BFGS: 472 17:27:45 -141.681641 0.0000 BFGS: 473 17:27:45 -141.681641 0.0000 BFGS: 474 17:27:45 -141.681641 0.0000 BFGS: 475 17:27:45 -141.681641 0.0000 BFGS: 476 17:27:45 -141.681641 0.0000 BFGS: 477 17:27:45 -141.681641 0.0000 BFGS: 478 17:27:45 -141.681641 0.0000 BFGS: 479 17:27:45 -141.681641 0.0000 BFGS: 480 17:27:45 -141.681641 0.0000 BFGS: 481 17:27:45 -141.681641 0.0000 BFGS: 482 17:27:45 -141.681641 0.0000 BFGS: 483 17:27:45 -141.681641 0.0000 BFGS: 484 17:27:45 -141.681641 0.0000 BFGS: 485 17:27:45 -141.681641 0.0000 BFGS: 486 17:27:45 -141.681641 0.0000 BFGS: 487 17:27:45 -141.681641 0.0000 BFGS: 488 17:27:45 -141.681641 0.0000 BFGS: 489 17:27:45 -141.681641 0.0000 BFGS: 490 17:27:45 -141.681641 0.0000 BFGS: 491 17:27:45 -141.681641 0.0000 BFGS: 492 17:27:45 -141.681641 0.0000 BFGS: 493 17:27:45 -141.681641 0.0000 BFGS: 494 17:27:45 -141.681641 0.0000 BFGS: 495 17:27:45 -141.681641 0.0000 BFGS: 496 17:27:45 -141.681641 0.0000 BFGS: 497 17:27:45 -141.681641 0.0000 BFGS: 498 17:27:45 -141.681641 0.0000 BFGS: 499 17:27:45 -141.681641 0.0000 BFGS: 500 17:27:45 -141.681641 0.0000 BFGS: 501 17:27:45 -141.681641 0.0000 BFGS: 502 17:27:45 -141.681641 0.0000 BFGS: 503 17:27:45 -141.681641 0.0000 BFGS: 504 17:27:45 -141.681641 0.0000 BFGS: 505 17:27:45 -141.681641 0.0000 BFGS: 506 17:27:45 -141.681641 0.0000 BFGS: 507 17:27:45 -141.681641 0.0000 BFGS: 508 17:27:45 -141.681641 0.0000 BFGS: 509 17:27:46 -141.681641 0.0000 BFGS: 510 17:27:46 -141.681641 0.0000 BFGS: 511 17:27:46 -141.681641 0.0000 BFGS: 512 17:27:46 -141.681641 0.0000 BFGS: 513 17:27:46 -141.681641 0.0000 BFGS: 514 17:27:46 -141.681641 0.0000 BFGS: 515 17:27:46 -141.681641 0.0000 BFGS: 516 17:27:46 -141.681641 0.0000 BFGS: 517 17:27:46 -141.681641 0.0000 BFGS: 518 17:27:46 -141.681641 0.0000 BFGS: 519 17:27:46 -141.681641 0.0000 BFGS: 520 17:27:46 -141.681641 0.0000 Minimization converged after 520 steps. Maximum force component: 1.4769818996141965e-09 eV/Angstrom Maximum stress component: 9.828772315879284e-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([[4.860473969143876, -0.029834527183349467, -0.05991076551001041], [0.011664010781398925, 4.493019223948719, 0.08160501977417349], [1.5814820380715482, -0.9424879134895987, 11.036913885092135]]) forces = [[-1.38207524e-10 -4.05896776e-10 -3.30750074e-10] [ 1.38207524e-10 4.05896776e-10 3.30750074e-10] [ 1.99319565e-10 9.96115712e-10 -7.45776640e-10] [-1.99319565e-10 -9.96115712e-10 7.45776640e-10] [ 3.04476265e-10 -1.28002765e-09 1.18677417e-09] [-3.04476265e-10 1.28002765e-09 -1.18677417e-09] [ 1.02867806e-10 1.11282758e-09 -2.06219572e-10] [-1.02867806e-10 -1.11282758e-09 2.06219572e-10] [-2.18091287e-10 -1.24712411e-09 -3.44617390e-10] [ 2.18091287e-10 1.24712411e-09 3.44617390e-10] [ 1.35333178e-12 9.29018610e-10 9.64563088e-11] [-1.35333178e-12 -9.29018610e-10 -9.64563088e-11] [-4.93932227e-10 -1.42531973e-09 -3.25531022e-10] [ 4.93932227e-10 1.42531973e-09 3.25531022e-10] [ 6.93719825e-11 1.47698190e-09 7.88465439e-11] [-6.93719825e-11 -1.47698190e-09 -7.88465439e-11] [-5.24712425e-10 2.99368166e-10 5.66982998e-11] [ 5.24712425e-10 -2.99368166e-10 -5.66982998e-11] [ 5.33815883e-10 5.61155782e-10 -2.79962255e-11] [-5.33815883e-10 -5.61155782e-10 2.79962255e-11] [ 2.01653295e-10 -3.17366713e-10 3.43851913e-10] [-2.01653295e-10 3.17366713e-10 -3.43851913e-10] [-2.21911973e-10 6.60469101e-10 -7.16593634e-10] [ 2.21911973e-10 -6.60469101e-10 7.16593634e-10] [-1.36472457e-10 -1.44840720e-09 2.25628475e-10] [ 1.36472457e-10 1.44840720e-09 -2.25628475e-10] [ 3.14345278e-10 6.58514921e-10 7.86364562e-11] [-3.14345278e-10 -6.58514921e-10 -7.86364562e-11]] stress = [ 2.61848984e-11 -3.50271807e-10 3.35816633e-10 -2.60387385e-10 1.50218858e-10 9.82877232e-10] energy per atom = -5.060058610112323 =============================================== 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.