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 14:57:44 -130.017136 2.972240 BFGS: 1 14:57:44 -130.538084 2.949951 BFGS: 2 14:57:44 -131.079971 2.907443 BFGS: 3 14:57:44 -131.565347 2.851945 BFGS: 4 14:57:44 -132.012550 2.784207 BFGS: 5 14:57:44 -132.427129 2.717396 BFGS: 6 14:57:44 -132.815050 2.657068 BFGS: 7 14:57:44 -133.179708 2.593144 BFGS: 8 14:57:44 -133.524912 2.528694 BFGS: 9 14:57:44 -133.854260 2.469590 BFGS: 10 14:57:44 -134.172172 2.434168 BFGS: 11 14:57:44 -134.480518 2.399215 BFGS: 12 14:57:44 -134.780419 2.364371 BFGS: 13 14:57:44 -135.072775 2.330084 BFGS: 14 14:57:44 -135.358140 2.296812 BFGS: 15 14:57:44 -135.637025 2.263333 BFGS: 16 14:57:45 -135.910021 2.229816 BFGS: 17 14:57:45 -136.177575 2.196305 BFGS: 18 14:57:45 -136.440026 2.162748 BFGS: 19 14:57:45 -136.697611 2.129004 BFGS: 20 14:57:45 -136.950471 2.094847 BFGS: 21 14:57:45 -137.198638 2.059975 BFGS: 22 14:57:45 -137.442035 2.024032 BFGS: 23 14:57:45 -137.680469 1.986632 BFGS: 24 14:57:45 -137.913640 1.947393 BFGS: 25 14:57:45 -138.141163 1.905986 BFGS: 26 14:57:45 -138.362597 1.862172 BFGS: 27 14:57:45 -138.577491 1.815828 BFGS: 28 14:57:45 -138.785423 1.766960 BFGS: 29 14:57:45 -138.986039 1.715694 BFGS: 30 14:57:45 -139.179070 1.662237 BFGS: 31 14:57:45 -139.364336 1.606850 BFGS: 32 14:57:45 -139.541731 1.549805 BFGS: 33 14:57:45 -139.711209 1.491355 BFGS: 34 14:57:45 -139.872757 1.431755 BFGS: 35 14:57:45 -140.026580 1.375719 BFGS: 36 14:57:45 -140.172970 1.320340 BFGS: 37 14:57:45 -140.311871 1.264087 BFGS: 38 14:57:45 -140.443203 1.206957 BFGS: 39 14:57:45 -140.566885 1.148949 BFGS: 40 14:57:45 -140.682840 1.090067 BFGS: 41 14:57:45 -140.790995 1.030319 BFGS: 42 14:57:45 -140.891287 0.969721 BFGS: 43 14:57:45 -140.983663 0.908294 BFGS: 44 14:57:45 -141.068083 0.846070 BFGS: 45 14:57:45 -141.144522 0.783093 BFGS: 46 14:57:45 -141.212980 0.719422 BFGS: 47 14:57:45 -141.273490 0.655742 BFGS: 48 14:57:45 -141.326232 0.592532 BFGS: 49 14:57:45 -141.371410 0.529079 BFGS: 50 14:57:45 -141.409249 0.465664 BFGS: 51 14:57:45 -141.439958 0.400058 BFGS: 52 14:57:45 -141.463503 0.331825 BFGS: 53 14:57:45 -141.481415 0.327023 BFGS: 54 14:57:45 -141.495443 0.366833 BFGS: 55 14:57:46 -141.508017 0.393940 BFGS: 56 14:57:46 -141.522747 0.397855 BFGS: 57 14:57:46 -141.542663 0.361850 BFGS: 58 14:57:46 -141.562793 0.307900 BFGS: 59 14:57:46 -141.577750 0.250440 BFGS: 60 14:57:46 -141.588090 0.198890 BFGS: 61 14:57:46 -141.595320 0.211783 BFGS: 62 14:57:46 -141.607397 0.218752 BFGS: 63 14:57:46 -141.622407 0.196874 BFGS: 64 14:57:46 -141.633742 0.151736 BFGS: 65 14:57:46 -141.643158 0.169457 BFGS: 66 14:57:46 -141.651848 0.152636 BFGS: 67 14:57:46 -141.659571 0.110965 BFGS: 68 14:57:46 -141.665982 0.094873 BFGS: 69 14:57:46 -141.669608 0.078041 BFGS: 70 14:57:46 -141.673315 0.087244 BFGS: 71 14:57:46 -141.675767 0.091982 BFGS: 72 14:57:46 -141.677551 0.068463 BFGS: 73 14:57:46 -141.678749 0.042600 BFGS: 74 14:57:46 -141.679444 0.042706 BFGS: 75 14:57:46 -141.679775 0.034708 BFGS: 76 14:57:46 -141.679980 0.023664 BFGS: 77 14:57:46 -141.680145 0.023895 BFGS: 78 14:57:46 -141.680267 0.026787 BFGS: 79 14:57:46 -141.680365 0.029379 BFGS: 80 14:57:46 -141.680477 0.030558 BFGS: 81 14:57:46 -141.680627 0.029094 BFGS: 82 14:57:46 -141.680800 0.024200 BFGS: 83 14:57:46 -141.680965 0.023488 BFGS: 84 14:57:46 -141.681119 0.019493 BFGS: 85 14:57:46 -141.681280 0.015402 BFGS: 86 14:57:46 -141.681429 0.016010 BFGS: 87 14:57:46 -141.681523 0.012330 BFGS: 88 14:57:46 -141.681564 0.009439 BFGS: 89 14:57:46 -141.681583 0.006451 BFGS: 90 14:57:46 -141.681595 0.004554 BFGS: 91 14:57:47 -141.681604 0.004045 BFGS: 92 14:57:47 -141.681609 0.004183 BFGS: 93 14:57:47 -141.681612 0.004127 BFGS: 94 14:57:47 -141.681614 0.003789 BFGS: 95 14:57:47 -141.681616 0.003387 BFGS: 96 14:57:47 -141.681618 0.003228 BFGS: 97 14:57:47 -141.681620 0.003174 BFGS: 98 14:57:47 -141.681622 0.002917 BFGS: 99 14:57:47 -141.681625 0.003031 BFGS: 100 14:57:47 -141.681629 0.003452 BFGS: 101 14:57:47 -141.681632 0.003437 BFGS: 102 14:57:47 -141.681636 0.002721 BFGS: 103 14:57:47 -141.681638 0.001828 BFGS: 104 14:57:47 -141.681639 0.001445 BFGS: 105 14:57:47 -141.681639 0.000994 BFGS: 106 14:57:47 -141.681639 0.000905 BFGS: 107 14:57:48 -141.681640 0.000961 BFGS: 108 14:57:48 -141.681640 0.000710 BFGS: 109 14:57:48 -141.681640 0.000719 BFGS: 110 14:57:48 -141.681640 0.000601 BFGS: 111 14:57:48 -141.681640 0.000535 BFGS: 112 14:57:48 -141.681641 0.000584 BFGS: 113 14:57:48 -141.681641 0.000578 BFGS: 114 14:57:48 -141.681641 0.000499 BFGS: 115 14:57:48 -141.681641 0.000396 BFGS: 116 14:57:48 -141.681641 0.000359 BFGS: 117 14:57:48 -141.681641 0.000348 BFGS: 118 14:57:48 -141.681641 0.000316 BFGS: 119 14:57:48 -141.681641 0.000299 BFGS: 120 14:57:48 -141.681641 0.000245 BFGS: 121 14:57:48 -141.681641 0.000264 BFGS: 122 14:57:48 -141.681641 0.000268 BFGS: 123 14:57:48 -141.681641 0.000295 BFGS: 124 14:57:48 -141.681641 0.000326 BFGS: 125 14:57:48 -141.681641 0.000303 BFGS: 126 14:57:48 -141.681641 0.000207 BFGS: 127 14:57:48 -141.681641 0.000158 BFGS: 128 14:57:48 -141.681641 0.000117 BFGS: 129 14:57:48 -141.681641 0.000084 BFGS: 130 14:57:48 -141.681641 0.000068 BFGS: 131 14:57:48 -141.681641 0.000057 BFGS: 132 14:57:49 -141.681641 0.000054 BFGS: 133 14:57:49 -141.681641 0.000039 BFGS: 134 14:57:49 -141.681641 0.000026 BFGS: 135 14:57:49 -141.681641 0.000017 BFGS: 136 14:57:49 -141.681641 0.000013 BFGS: 137 14:57:49 -141.681641 0.000011 BFGS: 138 14:57:49 -141.681641 0.000007 BFGS: 139 14:57:49 -141.681641 0.000006 BFGS: 140 14:57:49 -141.681641 0.000006 BFGS: 141 14:57:49 -141.681641 0.000005 BFGS: 142 14:57:49 -141.681641 0.000004 BFGS: 143 14:57:49 -141.681641 0.000005 BFGS: 144 14:57:49 -141.681641 0.000005 BFGS: 145 14:57:49 -141.681641 0.000004 BFGS: 146 14:57:49 -141.681641 0.000004 BFGS: 147 14:57:49 -141.681641 0.000004 BFGS: 148 14:57:49 -141.681641 0.000005 BFGS: 149 14:57:49 -141.681641 0.000004 BFGS: 150 14:57:49 -141.681641 0.000003 BFGS: 151 14:57:49 -141.681641 0.000001 BFGS: 152 14:57:49 -141.681641 0.000001 BFGS: 153 14:57:49 -141.681641 0.000001 BFGS: 154 14:57:49 -141.681641 0.000001 BFGS: 155 14:57:49 -141.681641 0.000001 BFGS: 156 14:57:49 -141.681641 0.000001 BFGS: 157 14:57:49 -141.681641 0.000001 BFGS: 158 14:57:49 -141.681641 0.000001 BFGS: 159 14:57:49 -141.681641 0.000001 BFGS: 160 14:57:50 -141.681641 0.000000 BFGS: 161 14:57:50 -141.681641 0.000000 BFGS: 162 14:57:50 -141.681641 0.000000 BFGS: 163 14:57:50 -141.681641 0.000000 BFGS: 164 14:57:50 -141.681641 0.000000 BFGS: 165 14:57:50 -141.681641 0.000000 BFGS: 166 14:57:50 -141.681641 0.000000 BFGS: 167 14:57:50 -141.681641 0.000000 BFGS: 168 14:57:50 -141.681641 0.000000 BFGS: 169 14:57:50 -141.681641 0.000000 BFGS: 170 14:57:50 -141.681641 0.000000 BFGS: 171 14:57:50 -141.681641 0.000000 BFGS: 172 14:57:50 -141.681641 0.000000 BFGS: 173 14:57:50 -141.681641 0.000000 BFGS: 174 14:57:50 -141.681641 0.000000 BFGS: 175 14:57:50 -141.681641 0.000000 BFGS: 176 14:57:50 -141.681641 0.000000 BFGS: 177 14:57:50 -141.681641 0.000000 BFGS: 178 14:57:50 -141.681641 0.000000 BFGS: 179 14:57:50 -141.681641 0.000000 BFGS: 180 14:57:50 -141.681641 0.000000 BFGS: 181 14:57:50 -141.681641 0.000000 BFGS: 182 14:57:50 -141.681641 0.000000 BFGS: 183 14:57:50 -141.681641 0.000000 BFGS: 184 14:57:51 -141.681641 0.000000 BFGS: 185 14:57:51 -141.681641 0.000000 BFGS: 186 14:57:51 -141.681641 0.000000 BFGS: 187 14:57:51 -141.681641 0.000000 BFGS: 188 14:57:51 -141.681641 0.000000 BFGS: 189 14:57:51 -141.681641 0.000000 BFGS: 190 14:57:51 -141.681641 0.000000 BFGS: 191 14:57:51 -141.681641 0.000000 BFGS: 192 14:57:51 -141.681641 0.000000 BFGS: 193 14:57:51 -141.681641 0.000000 BFGS: 194 14:57:51 -141.681641 0.000000 BFGS: 195 14:57:51 -141.681641 0.000000 BFGS: 196 14:57:51 -141.681641 0.000000 BFGS: 197 14:57:51 -141.681641 0.000000 BFGS: 198 14:57:51 -141.681641 0.000000 BFGS: 199 14:57:51 -141.681641 0.000000 BFGS: 200 14:57:51 -141.681641 0.000000 BFGS: 201 14:57:51 -141.681641 0.000000 BFGS: 202 14:57:51 -141.681641 0.000000 BFGS: 203 14:57:51 -141.681641 0.000000 BFGS: 204 14:57:51 -141.681641 0.000000 BFGS: 205 14:57:51 -141.681641 0.000000 BFGS: 206 14:57:52 -141.681641 0.000000 BFGS: 207 14:57:52 -141.681641 0.000000 BFGS: 208 14:57:52 -141.681641 0.000000 BFGS: 209 14:57:52 -141.681641 0.000000 BFGS: 210 14:57:52 -141.681641 0.000000 BFGS: 211 14:57:52 -141.681641 0.000000 BFGS: 212 14:57:52 -141.681641 0.000000 BFGS: 213 14:57:52 -141.681641 0.000000 BFGS: 214 14:57:52 -141.681641 0.000000 BFGS: 215 14:57:52 -141.681641 0.000000 BFGS: 216 14:57:52 -141.681641 0.000000 BFGS: 217 14:57:52 -141.681641 0.000000 BFGS: 218 14:57:52 -141.681641 0.000000 BFGS: 219 14:57:52 -141.681641 0.000000 BFGS: 220 14:57:52 -141.681641 0.000000 BFGS: 221 14:57:52 -141.681641 0.000000 BFGS: 222 14:57:52 -141.681641 0.000000 BFGS: 223 14:57:52 -141.681641 0.000000 BFGS: 224 14:57:52 -141.681641 0.000000 BFGS: 225 14:57:52 -141.681641 0.000000 BFGS: 226 14:57:52 -141.681641 0.000000 BFGS: 227 14:57:52 -141.681641 0.000000 BFGS: 228 14:57:52 -141.681641 0.000000 BFGS: 229 14:57:52 -141.681641 0.000000 BFGS: 230 14:57:52 -141.681641 0.000000 BFGS: 231 14:57:53 -141.681641 0.000000 BFGS: 232 14:57:53 -141.681641 0.000000 BFGS: 233 14:57:53 -141.681641 0.000000 BFGS: 234 14:57:53 -141.681641 0.000000 BFGS: 235 14:57:53 -141.681641 0.000000 BFGS: 236 14:57:53 -141.681641 0.000000 BFGS: 237 14:57:53 -141.681641 0.000000 BFGS: 238 14:57:53 -141.681641 0.000000 BFGS: 239 14:57:53 -141.681641 0.000000 BFGS: 240 14:57:53 -141.681641 0.000000 BFGS: 241 14:57:53 -141.681641 0.000000 BFGS: 242 14:57:53 -141.681641 0.000000 BFGS: 243 14:57:53 -141.681641 0.000000 BFGS: 244 14:57:53 -141.681641 0.000000 BFGS: 245 14:57:53 -141.681641 0.000000 BFGS: 246 14:57:53 -141.681641 0.000000 BFGS: 247 14:57:53 -141.681641 0.000000 BFGS: 248 14:57:53 -141.681641 0.000000 BFGS: 249 14:57:53 -141.681641 0.000000 BFGS: 250 14:57:53 -141.681641 0.000000 BFGS: 251 14:57:54 -141.681641 0.000000 BFGS: 252 14:57:54 -141.681641 0.000000 BFGS: 253 14:57:54 -141.681641 0.000000 BFGS: 254 14:57:54 -141.681641 0.000000 BFGS: 255 14:57:54 -141.681641 0.000000 BFGS: 256 14:57:54 -141.681641 0.000000 BFGS: 257 14:57:54 -141.681641 0.000000 BFGS: 258 14:57:54 -141.681641 0.000000 BFGS: 259 14:57:54 -141.681641 0.000000 BFGS: 260 14:57:54 -141.681641 0.000000 BFGS: 261 14:57:54 -141.681641 0.000000 BFGS: 262 14:57:54 -141.681641 0.000000 BFGS: 263 14:57:54 -141.681641 0.000000 BFGS: 264 14:57:54 -141.681641 0.000000 BFGS: 265 14:57:54 -141.681641 0.000000 BFGS: 266 14:57:54 -141.681641 0.000000 BFGS: 267 14:57:54 -141.681641 0.000000 BFGS: 268 14:57:54 -141.681641 0.000000 BFGS: 269 14:57:54 -141.681641 0.000000 BFGS: 270 14:57:55 -141.681641 0.000000 BFGS: 271 14:57:55 -141.681641 0.000000 BFGS: 272 14:57:55 -141.681641 0.000000 BFGS: 273 14:57:55 -141.681641 0.000000 BFGS: 274 14:57:55 -141.681641 0.000000 BFGS: 275 14:57:55 -141.681641 0.000000 BFGS: 276 14:57:55 -141.681641 0.000000 BFGS: 277 14:57:55 -141.681641 0.000000 BFGS: 278 14:57:55 -141.681641 0.000000 BFGS: 279 14:57:55 -141.681641 0.000000 BFGS: 280 14:57:55 -141.681641 0.000000 BFGS: 281 14:57:55 -141.681641 0.000000 BFGS: 282 14:57:55 -141.681641 0.000000 BFGS: 283 14:57:55 -141.681641 0.000000 BFGS: 284 14:57:55 -141.681641 0.000000 BFGS: 285 14:57:55 -141.681641 0.000000 BFGS: 286 14:57:55 -141.681641 0.000000 BFGS: 287 14:57:55 -141.681641 0.000000 BFGS: 288 14:57:55 -141.681641 0.000000 BFGS: 289 14:57:55 -141.681641 0.000000 BFGS: 290 14:57:55 -141.681641 0.000000 BFGS: 291 14:57:55 -141.681641 0.000000 BFGS: 292 14:57:56 -141.681641 0.000000 BFGS: 293 14:57:56 -141.681641 0.000000 BFGS: 294 14:57:56 -141.681641 0.000000 BFGS: 295 14:57:56 -141.681641 0.000000 BFGS: 296 14:57:56 -141.681641 0.000000 BFGS: 297 14:57:56 -141.681641 0.000000 BFGS: 298 14:57:56 -141.681641 0.000000 BFGS: 299 14:57:56 -141.681641 0.000000 BFGS: 300 14:57:56 -141.681641 0.000000 BFGS: 301 14:57:56 -141.681641 0.000000 BFGS: 302 14:57:56 -141.681641 0.000000 BFGS: 303 14:57:56 -141.681641 0.000000 BFGS: 304 14:57:56 -141.681641 0.000000 BFGS: 305 14:57:56 -141.681641 0.000000 BFGS: 306 14:57:56 -141.681641 0.000000 BFGS: 307 14:57:56 -141.681641 0.000000 BFGS: 308 14:57:56 -141.681641 0.000000 BFGS: 309 14:57:56 -141.681641 0.000000 BFGS: 310 14:57:56 -141.681641 0.000000 BFGS: 311 14:57:56 -141.681641 0.000000 BFGS: 312 14:57:56 -141.681641 0.000000 BFGS: 313 14:57:57 -141.681641 0.000000 BFGS: 314 14:57:57 -141.681641 0.000000 BFGS: 315 14:57:57 -141.681641 0.000000 BFGS: 316 14:57:57 -141.681641 0.000000 BFGS: 317 14:57:57 -141.681641 0.000000 BFGS: 318 14:57:57 -141.681641 0.000000 BFGS: 319 14:57:57 -141.681641 0.000000 BFGS: 320 14:57:57 -141.681641 0.000000 BFGS: 321 14:57:57 -141.681641 0.000000 BFGS: 322 14:57:57 -141.681641 0.000000 BFGS: 323 14:57:57 -141.681641 0.000000 BFGS: 324 14:57:57 -141.681641 0.000000 BFGS: 325 14:57:57 -141.681641 0.000000 BFGS: 326 14:57:57 -141.681641 0.000000 BFGS: 327 14:57:57 -141.681641 0.000000 BFGS: 328 14:57:57 -141.681641 0.000000 BFGS: 329 14:57:57 -141.681641 0.000000 BFGS: 330 14:57:57 -141.681641 0.000000 BFGS: 331 14:57:57 -141.681641 0.000000 BFGS: 332 14:57:57 -141.681641 0.000000 BFGS: 333 14:57:57 -141.681641 0.000000 BFGS: 334 14:57:57 -141.681641 0.000000 BFGS: 335 14:57:57 -141.681641 0.000000 BFGS: 336 14:57:58 -141.681641 0.000000 BFGS: 337 14:57:58 -141.681641 0.000000 BFGS: 338 14:57:58 -141.681641 0.000000 BFGS: 339 14:57:58 -141.681641 0.000000 BFGS: 340 14:57:58 -141.681641 0.000000 BFGS: 341 14:57:58 -141.681641 0.000000 BFGS: 342 14:57:58 -141.681641 0.000000 BFGS: 343 14:57:58 -141.681641 0.000000 BFGS: 344 14:57:58 -141.681641 0.000000 BFGS: 345 14:57:58 -141.681641 0.000000 BFGS: 346 14:57:58 -141.681641 0.000000 BFGS: 347 14:57:58 -141.681641 0.000000 BFGS: 348 14:57:58 -141.681641 0.000000 BFGS: 349 14:57:58 -141.681641 0.000000 BFGS: 350 14:57:58 -141.681641 0.000000 BFGS: 351 14:57:58 -141.681641 0.000000 BFGS: 352 14:57:58 -141.681641 0.000000 BFGS: 353 14:57:58 -141.681641 0.000000 BFGS: 354 14:57:58 -141.681641 0.000000 BFGS: 355 14:57:58 -141.681641 0.000000 BFGS: 356 14:57:58 -141.681641 0.000000 BFGS: 357 14:57:58 -141.681641 0.000000 BFGS: 358 14:57:58 -141.681641 0.000000 BFGS: 359 14:57:59 -141.681641 0.000000 BFGS: 360 14:57:59 -141.681641 0.000000 BFGS: 361 14:57:59 -141.681641 0.000000 BFGS: 362 14:57:59 -141.681641 0.000000 BFGS: 363 14:57:59 -141.681641 0.000000 BFGS: 364 14:57:59 -141.681641 0.000000 BFGS: 365 14:57:59 -141.681641 0.000000 BFGS: 366 14:57:59 -141.681641 0.000000 BFGS: 367 14:57:59 -141.681641 0.000000 BFGS: 368 14:57:59 -141.681641 0.000000 BFGS: 369 14:57:59 -141.681641 0.000000 BFGS: 370 14:57:59 -141.681641 0.000000 BFGS: 371 14:57:59 -141.681641 0.000000 BFGS: 372 14:57:59 -141.681641 0.000000 BFGS: 373 14:57:59 -141.681641 0.000000 BFGS: 374 14:57:59 -141.681641 0.000000 BFGS: 375 14:57:59 -141.681641 0.000000 BFGS: 376 14:57:59 -141.681641 0.000000 BFGS: 377 14:57:59 -141.681641 0.000000 BFGS: 378 14:57:59 -141.681641 0.000000 BFGS: 379 14:58:00 -141.681641 0.000000 BFGS: 380 14:58:00 -141.681641 0.000000 BFGS: 381 14:58:00 -141.681641 0.000000 BFGS: 382 14:58:00 -141.681641 0.000000 BFGS: 383 14:58:00 -141.681641 0.000000 BFGS: 384 14:58:00 -141.681641 0.000000 BFGS: 385 14:58:00 -141.681641 0.000000 BFGS: 386 14:58:00 -141.681641 0.000000 BFGS: 387 14:58:00 -141.681641 0.000000 BFGS: 388 14:58:00 -141.681641 0.000000 BFGS: 389 14:58:00 -141.681641 0.000000 BFGS: 390 14:58:00 -141.681641 0.000000 BFGS: 391 14:58:00 -141.681641 0.000000 BFGS: 392 14:58:00 -141.681641 0.000000 BFGS: 393 14:58:00 -141.681641 0.000000 BFGS: 394 14:58:00 -141.681641 0.000000 BFGS: 395 14:58:00 -141.681641 0.000000 BFGS: 396 14:58:01 -141.681641 0.000000 BFGS: 397 14:58:01 -141.681641 0.000000 BFGS: 398 14:58:01 -141.681641 0.000000 BFGS: 399 14:58:01 -141.681641 0.000000 BFGS: 400 14:58:01 -141.681641 0.000000 BFGS: 401 14:58:01 -141.681641 0.000000 BFGS: 402 14:58:01 -141.681641 0.000000 BFGS: 403 14:58:01 -141.681641 0.000000 BFGS: 404 14:58:01 -141.681641 0.000000 BFGS: 405 14:58:01 -141.681641 0.000000 BFGS: 406 14:58:01 -141.681641 0.000000 BFGS: 407 14:58:01 -141.681641 0.000000 BFGS: 408 14:58:01 -141.681641 0.000000 BFGS: 409 14:58:01 -141.681641 0.000000 BFGS: 410 14:58:01 -141.681641 0.000000 BFGS: 411 14:58:01 -141.681641 0.000000 BFGS: 412 14:58:01 -141.681641 0.000000 BFGS: 413 14:58:01 -141.681641 0.000000 BFGS: 414 14:58:01 -141.681641 0.000000 BFGS: 415 14:58:01 -141.681641 0.000000 BFGS: 416 14:58:02 -141.681641 0.000000 BFGS: 417 14:58:02 -141.681641 0.000000 BFGS: 418 14:58:02 -141.681641 0.000000 BFGS: 419 14:58:02 -141.681641 0.000000 BFGS: 420 14:58:02 -141.681641 0.000000 BFGS: 421 14:58:02 -141.681641 0.000000 BFGS: 422 14:58:02 -141.681641 0.000000 BFGS: 423 14:58:02 -141.681641 0.000000 BFGS: 424 14:58:02 -141.681641 0.000000 BFGS: 425 14:58:02 -141.681641 0.000000 BFGS: 426 14:58:02 -141.681641 0.000000 BFGS: 427 14:58:02 -141.681641 0.000000 BFGS: 428 14:58:02 -141.681641 0.000000 BFGS: 429 14:58:02 -141.681641 0.000000 BFGS: 430 14:58:02 -141.681641 0.000000 BFGS: 431 14:58:02 -141.681641 0.000000 BFGS: 432 14:58:02 -141.681641 0.000000 BFGS: 433 14:58:02 -141.681641 0.000000 BFGS: 434 14:58:02 -141.681641 0.000000 BFGS: 435 14:58:02 -141.681641 0.000000 BFGS: 436 14:58:02 -141.681641 0.000000 BFGS: 437 14:58:02 -141.681641 0.000000 BFGS: 438 14:58:02 -141.681641 0.000000 BFGS: 439 14:58:02 -141.681641 0.000000 BFGS: 440 14:58:02 -141.681641 0.000000 BFGS: 441 14:58:02 -141.681641 0.000000 BFGS: 442 14:58:02 -141.681641 0.000000 BFGS: 443 14:58:03 -141.681641 0.000000 BFGS: 444 14:58:03 -141.681641 0.000000 BFGS: 445 14:58:03 -141.681641 0.000000 BFGS: 446 14:58:03 -141.681641 0.000000 BFGS: 447 14:58:03 -141.681641 0.000000 BFGS: 448 14:58:03 -141.681641 0.000000 BFGS: 449 14:58:03 -141.681641 0.000000 BFGS: 450 14:58:03 -141.681641 0.000000 BFGS: 451 14:58:03 -141.681641 0.000000 BFGS: 452 14:58:03 -141.681641 0.000000 BFGS: 453 14:58:03 -141.681641 0.000000 BFGS: 454 14:58:03 -141.681641 0.000000 BFGS: 455 14:58:03 -141.681641 0.000000 BFGS: 456 14:58:03 -141.681641 0.000000 BFGS: 457 14:58:03 -141.681641 0.000000 BFGS: 458 14:58:03 -141.681641 0.000000 BFGS: 459 14:58:03 -141.681641 0.000000 BFGS: 460 14:58:03 -141.681641 0.000000 BFGS: 461 14:58:03 -141.681641 0.000000 BFGS: 462 14:58:03 -141.681641 0.000000 BFGS: 463 14:58:03 -141.681641 0.000000 BFGS: 464 14:58:03 -141.681641 0.000000 BFGS: 465 14:58:03 -141.681641 0.000000 BFGS: 466 14:58:03 -141.681641 0.000000 BFGS: 467 14:58:03 -141.681641 0.000000 BFGS: 468 14:58:03 -141.681641 0.000000 BFGS: 469 14:58:03 -141.681641 0.000000 BFGS: 470 14:58:03 -141.681641 0.000000 BFGS: 471 14:58:03 -141.681641 0.000000 BFGS: 472 14:58:03 -141.681641 0.000000 BFGS: 473 14:58:04 -141.681641 0.000000 BFGS: 474 14:58:04 -141.681641 0.000000 BFGS: 475 14:58:04 -141.681641 0.000000 BFGS: 476 14:58:04 -141.681641 0.000000 BFGS: 477 14:58:04 -141.681641 0.000000 BFGS: 478 14:58:04 -141.681641 0.000000 BFGS: 479 14:58:04 -141.681641 0.000000 BFGS: 480 14:58:04 -141.681641 0.000000 BFGS: 481 14:58:04 -141.681641 0.000000 BFGS: 482 14:58:04 -141.681641 0.000000 BFGS: 483 14:58:04 -141.681641 0.000000 BFGS: 484 14:58:04 -141.681641 0.000000 BFGS: 485 14:58:04 -141.681641 0.000000 BFGS: 486 14:58:04 -141.681641 0.000000 BFGS: 487 14:58:04 -141.681641 0.000000 BFGS: 488 14:58:04 -141.681641 0.000000 BFGS: 489 14:58:04 -141.681641 0.000000 BFGS: 490 14:58:04 -141.681641 0.000000 BFGS: 491 14:58:04 -141.681641 0.000000 BFGS: 492 14:58:04 -141.681641 0.000000 BFGS: 493 14:58:04 -141.681641 0.000000 BFGS: 494 14:58:04 -141.681641 0.000000 BFGS: 495 14:58:04 -141.681641 0.000000 BFGS: 496 14:58:04 -141.681641 0.000000 BFGS: 497 14:58:04 -141.681641 0.000000 BFGS: 498 14:58:04 -141.681641 0.000000 BFGS: 499 14:58:04 -141.681641 0.000000 BFGS: 500 14:58:04 -141.681641 0.000000 BFGS: 501 14:58:04 -141.681641 0.000000 BFGS: 502 14:58:04 -141.681641 0.000000 BFGS: 503 14:58:04 -141.681641 0.000000 BFGS: 504 14:58:04 -141.681641 0.000000 BFGS: 505 14:58:04 -141.681641 0.000000 BFGS: 506 14:58:04 -141.681641 0.000000 BFGS: 507 14:58:04 -141.681641 0.000000 BFGS: 508 14:58:04 -141.681641 0.000000 BFGS: 509 14:58:04 -141.681641 0.000000 BFGS: 510 14:58:04 -141.681641 0.000000 BFGS: 511 14:58:04 -141.681641 0.000000 BFGS: 512 14:58:05 -141.681641 0.000000 BFGS: 513 14:58:05 -141.681641 0.000000 BFGS: 514 14:58:05 -141.681641 0.000000 BFGS: 515 14:58:05 -141.681641 0.000000 BFGS: 516 14:58:05 -141.681641 0.000000 BFGS: 517 14:58:05 -141.681641 0.000000 BFGS: 518 14:58:05 -141.681641 0.000000 BFGS: 519 14:58:05 -141.681641 0.000000 BFGS: 520 14:58:05 -141.681641 0.000000 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.