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: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 ==== 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 14:55:25 -139.552495 2.701870 BFGS: 1 14:55:25 -140.036109 2.671565 BFGS: 2 14:55:25 -140.546469 2.624507 BFGS: 3 14:55:25 -141.007097 2.569767 BFGS: 4 14:55:25 -141.429997 2.457341 BFGS: 5 14:55:25 -141.812328 2.311275 BFGS: 6 14:55:25 -142.169221 2.230478 BFGS: 7 14:55:25 -142.489059 2.115657 BFGS: 8 14:55:25 -142.785203 2.013812 BFGS: 9 14:55:25 -143.057496 1.921517 BFGS: 10 14:55:25 -143.316217 1.834305 BFGS: 11 14:55:25 -143.559237 1.751061 BFGS: 12 14:55:26 -143.787178 1.666300 BFGS: 13 14:55:26 -144.000986 1.582818 BFGS: 14 14:55:26 -144.201063 1.499443 BFGS: 15 14:55:26 -144.387887 1.416982 BFGS: 16 14:55:26 -144.561900 1.335289 BFGS: 17 14:55:26 -144.695616 1.168360 BFGS: 18 14:55:26 -144.839832 1.069279 BFGS: 19 14:55:26 -144.967275 1.068383 BFGS: 20 14:55:26 -145.084080 0.851686 BFGS: 21 14:55:26 -145.186840 0.765643 BFGS: 22 14:55:26 -145.271689 0.492644 BFGS: 23 14:55:26 -145.346044 0.426954 BFGS: 24 14:55:26 -145.415950 0.421902 BFGS: 25 14:55:26 -145.479969 0.488059 BFGS: 26 14:55:26 -145.543430 0.542907 BFGS: 27 14:55:26 -145.603550 0.591341 BFGS: 28 14:55:26 -145.665804 0.601053 BFGS: 29 14:55:26 -145.733677 0.672478 BFGS: 30 14:55:26 -145.807189 0.827680 BFGS: 31 14:55:26 -145.870044 0.849460 BFGS: 32 14:55:26 -145.959071 0.701804 BFGS: 33 14:55:26 -146.046121 0.542605 BFGS: 34 14:55:26 -146.094763 0.673602 BFGS: 35 14:55:26 -146.129883 0.471127 BFGS: 36 14:55:26 -146.164805 0.425495 BFGS: 37 14:55:27 -146.179060 0.231342 BFGS: 38 14:55:27 -146.186849 0.224585 BFGS: 39 14:55:27 -146.193618 0.209305 BFGS: 40 14:55:27 -146.201286 0.180872 BFGS: 41 14:55:27 -146.207851 0.410824 BFGS: 42 14:55:27 -146.219834 0.703018 BFGS: 43 14:55:27 -146.246131 1.183783 BFGS: 44 14:55:27 -146.259324 0.624985 BFGS: 45 14:55:27 -146.278700 0.976445 BFGS: 46 14:55:27 -146.306286 0.333336 BFGS: 47 14:55:27 -146.326707 0.343280 BFGS: 48 14:55:27 -146.334022 0.167459 BFGS: 49 14:55:28 -146.338109 0.111302 BFGS: 50 14:55:28 -146.340613 0.113212 BFGS: 51 14:55:28 -146.342677 0.132234 BFGS: 52 14:55:28 -146.343964 0.163402 BFGS: 53 14:55:28 -146.344994 0.162886 BFGS: 54 14:55:28 -146.346349 0.129883 BFGS: 55 14:55:28 -146.347609 0.082000 BFGS: 56 14:55:28 -146.348666 0.076942 BFGS: 57 14:55:28 -146.349441 0.061749 BFGS: 58 14:55:28 -146.350061 0.044358 BFGS: 59 14:55:28 -146.350526 0.052381 BFGS: 60 14:55:28 -146.350875 0.030164 BFGS: 61 14:55:29 -146.351127 0.027661 BFGS: 62 14:55:29 -146.351339 0.024988 BFGS: 63 14:55:29 -146.351502 0.023075 BFGS: 64 14:55:29 -146.351621 0.020611 BFGS: 65 14:55:29 -146.351720 0.018086 BFGS: 66 14:55:29 -146.351823 0.025291 BFGS: 67 14:55:29 -146.351929 0.025149 BFGS: 68 14:55:29 -146.352018 0.016493 BFGS: 69 14:55:29 -146.352090 0.016231 BFGS: 70 14:55:29 -146.352159 0.019087 BFGS: 71 14:55:29 -146.352226 0.019834 BFGS: 72 14:55:29 -146.352286 0.012902 BFGS: 73 14:55:29 -146.352334 0.011278 BFGS: 74 14:55:29 -146.352372 0.012236 BFGS: 75 14:55:29 -146.352402 0.012134 BFGS: 76 14:55:29 -146.352424 0.008368 BFGS: 77 14:55:30 -146.352440 0.010560 BFGS: 78 14:55:30 -146.352456 0.012177 BFGS: 79 14:55:30 -146.352474 0.011470 BFGS: 80 14:55:30 -146.352491 0.010840 BFGS: 81 14:55:30 -146.352507 0.008803 BFGS: 82 14:55:30 -146.352521 0.007257 BFGS: 83 14:55:30 -146.352533 0.008849 BFGS: 84 14:55:30 -146.352544 0.007863 BFGS: 85 14:55:30 -146.352555 0.007370 BFGS: 86 14:55:30 -146.352568 0.006598 BFGS: 87 14:55:30 -146.352581 0.008208 BFGS: 88 14:55:30 -146.352591 0.007277 BFGS: 89 14:55:30 -146.352598 0.004888 BFGS: 90 14:55:30 -146.352605 0.005664 BFGS: 91 14:55:30 -146.352613 0.005776 BFGS: 92 14:55:31 -146.352623 0.006166 BFGS: 93 14:55:31 -146.352631 0.004594 BFGS: 94 14:55:31 -146.352636 0.004060 BFGS: 95 14:55:31 -146.352639 0.004066 BFGS: 96 14:55:31 -146.352642 0.003014 BFGS: 97 14:55:31 -146.352644 0.002856 BFGS: 98 14:55:31 -146.352645 0.001786 BFGS: 99 14:55:31 -146.352645 0.001365 BFGS: 100 14:55:31 -146.352645 0.001182 BFGS: 101 14:55:31 -146.352646 0.000877 BFGS: 102 14:55:31 -146.352646 0.000794 BFGS: 103 14:55:31 -146.352646 0.000530 BFGS: 104 14:55:31 -146.352646 0.000366 BFGS: 105 14:55:31 -146.352646 0.000257 BFGS: 106 14:55:32 -146.352646 0.000302 BFGS: 107 14:55:32 -146.352646 0.000239 BFGS: 108 14:55:32 -146.352646 0.000212 BFGS: 109 14:55:32 -146.352646 0.000217 BFGS: 110 14:55:32 -146.352646 0.000252 BFGS: 111 14:55:32 -146.352646 0.000263 BFGS: 112 14:55:32 -146.352646 0.000176 BFGS: 113 14:55:32 -146.352646 0.000184 BFGS: 114 14:55:32 -146.352646 0.000215 BFGS: 115 14:55:32 -146.352646 0.000277 BFGS: 116 14:55:32 -146.352646 0.000282 BFGS: 117 14:55:32 -146.352646 0.000204 BFGS: 118 14:55:32 -146.352646 0.000134 BFGS: 119 14:55:32 -146.352646 0.000151 BFGS: 120 14:55:32 -146.352646 0.000117 BFGS: 121 14:55:32 -146.352646 0.000050 BFGS: 122 14:55:32 -146.352646 0.000048 BFGS: 123 14:55:32 -146.352646 0.000045 BFGS: 124 14:55:32 -146.352646 0.000045 BFGS: 125 14:55:33 -146.352646 0.000047 BFGS: 126 14:55:33 -146.352646 0.000047 BFGS: 127 14:55:33 -146.352646 0.000047 BFGS: 128 14:55:33 -146.352646 0.000042 BFGS: 129 14:55:33 -146.352646 0.000034 BFGS: 130 14:55:33 -146.352646 0.000028 BFGS: 131 14:55:33 -146.352646 0.000029 BFGS: 132 14:55:33 -146.352646 0.000029 BFGS: 133 14:55:33 -146.352646 0.000020 BFGS: 134 14:55:33 -146.352646 0.000016 BFGS: 135 14:55:34 -146.352646 0.000018 BFGS: 136 14:55:34 -146.352646 0.000016 BFGS: 137 14:55:34 -146.352646 0.000008 BFGS: 138 14:55:34 -146.352646 0.000007 BFGS: 139 14:55:34 -146.352646 0.000007 BFGS: 140 14:55:34 -146.352646 0.000006 BFGS: 141 14:55:34 -146.352646 0.000007 BFGS: 142 14:55:34 -146.352646 0.000009 BFGS: 143 14:55:34 -146.352646 0.000007 BFGS: 144 14:55:34 -146.352646 0.000006 BFGS: 145 14:55:34 -146.352646 0.000005 BFGS: 146 14:55:34 -146.352646 0.000005 BFGS: 147 14:55:34 -146.352646 0.000005 BFGS: 148 14:55:34 -146.352646 0.000004 BFGS: 149 14:55:34 -146.352646 0.000004 BFGS: 150 14:55:35 -146.352646 0.000004 BFGS: 151 14:55:35 -146.352646 0.000003 BFGS: 152 14:55:35 -146.352646 0.000002 BFGS: 153 14:55:35 -146.352646 0.000001 BFGS: 154 14:55:35 -146.352646 0.000001 BFGS: 155 14:55:35 -146.352646 0.000001 BFGS: 156 14:55:35 -146.352646 0.000001 BFGS: 157 14:55:35 -146.352646 0.000001 BFGS: 158 14:55:35 -146.352646 0.000000 BFGS: 159 14:55:35 -146.352646 0.000000 BFGS: 160 14:55:35 -146.352646 0.000000 BFGS: 161 14:55:36 -146.352646 0.000000 BFGS: 162 14:55:36 -146.352646 0.000000 BFGS: 163 14:55:36 -146.352646 0.000000 BFGS: 164 14:55:36 -146.352646 0.000000 BFGS: 165 14:55:36 -146.352646 0.000000 BFGS: 166 14:55:36 -146.352646 0.000000 BFGS: 167 14:55:36 -146.352646 0.000000 BFGS: 168 14:55:36 -146.352646 0.000000 BFGS: 169 14:55:36 -146.352646 0.000000 BFGS: 170 14:55:36 -146.352646 0.000000 BFGS: 171 14:55:36 -146.352646 0.000000 BFGS: 172 14:55:36 -146.352646 0.000000 BFGS: 173 14:55:36 -146.352646 0.000000 BFGS: 174 14:55:36 -146.352646 0.000000 BFGS: 175 14:55:36 -146.352646 0.000000 BFGS: 176 14:55:36 -146.352646 0.000000 BFGS: 177 14:55:37 -146.352646 0.000000 BFGS: 178 14:55:37 -146.352646 0.000000 BFGS: 179 14:55:37 -146.352646 0.000000 BFGS: 180 14:55:37 -146.352646 0.000000 BFGS: 181 14:55:37 -146.352646 0.000000 BFGS: 182 14:55:37 -146.352646 0.000000 BFGS: 183 14:55:37 -146.352646 0.000000 BFGS: 184 14:55:37 -146.352646 0.000000 BFGS: 185 14:55:37 -146.352646 0.000000 BFGS: 186 14:55:37 -146.352646 0.000000 BFGS: 187 14:55:37 -146.352646 0.000000 BFGS: 188 14:55:37 -146.352646 0.000000 BFGS: 189 14:55:37 -146.352646 0.000000 BFGS: 190 14:55:37 -146.352646 0.000000 BFGS: 191 14:55:37 -146.352646 0.000000 BFGS: 192 14:55:37 -146.352646 0.000000 BFGS: 193 14:55:37 -146.352646 0.000000 BFGS: 194 14:55:37 -146.352646 0.000000 BFGS: 195 14:55:38 -146.352646 0.000000 BFGS: 196 14:55:38 -146.352646 0.000000 BFGS: 197 14:55:38 -146.352646 0.000000 BFGS: 198 14:55:38 -146.352646 0.000000 BFGS: 199 14:55:38 -146.352646 0.000000 BFGS: 200 14:55:38 -146.352646 0.000000 Minimization converged after 200 steps. Maximum force component: 9.364558582262137e-09 eV/Angstrom Maximum stress component: 1.4875335233942984e-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 = [[0.09611812 0.56985368 0.62544642] [0.90388188 0.43014632 0.37455358] [0.41095404 0.03236422 0.35230751] [0.58904596 0.96763578 0.64769249] [0.41443871 0.53125567 0.85243553] [0.58556129 0.46874433 0.14756447] [0.08644675 0.07231255 0.12716851] [0.91355325 0.92768745 0.87283149] [0.3924654 0.33199785 0.66876577] [0.6075346 0.66800215 0.33123423] [0.08939429 0.77950563 0.35349541] [0.91060571 0.22049437 0.64650459] [0.09332015 0.27818912 0.85288148] [0.90667985 0.72181088 0.14711852] [0.3877129 0.83323111 0.17038918] [0.6122871 0.16676889 0.82961082] [0.30261903 0.86108644 0.53568928] [0.69738097 0.13891356 0.46431072] [0.18777098 0.3271553 0.46544946] [0.81222902 0.6728447 0.53455054] [0.19706704 0.8367563 0.96713205] [0.80293296 0.1632437 0.03286795] [0.29966364 0.36523449 0.03610793] [0.70033636 0.63476551 0.96389207] [0.25964865 0.807377 0.75034617] [0.74035135 0.192623 0.24965383] [0.25267898 0.31154708 0.24997034] [0.74732102 0.68845292 0.75002966]] cellpar = Cell([[4.958971665625157, -0.04179316941751899, -0.022442085343948412], [0.0007026585607415803, 4.875417864245924, -0.026695010107869177], [1.7039020555032574, -1.2904243789609666, 11.063893050548769]]) forces = [[-1.43581935e-09 2.56814638e-09 3.58126236e-09] [ 1.43581935e-09 -2.56814638e-09 -3.58126236e-09] [-4.47537974e-09 -2.24864330e-10 -9.36455858e-09] [ 4.47537974e-09 2.24864330e-10 9.36455858e-09] [-3.70384587e-09 -6.68953124e-10 -1.19343932e-09] [ 3.70384587e-09 6.68953124e-10 1.19343932e-09] [-1.37598988e-09 3.13840868e-09 -3.82292469e-09] [ 1.37598988e-09 -3.13840868e-09 3.82292469e-09] [ 8.72171210e-10 1.31796422e-09 9.05133455e-09] [-8.72171210e-10 -1.31796422e-09 -9.05133455e-09] [-2.50631907e-09 -1.26614791e-09 -2.38972475e-09] [ 2.50631907e-09 1.26614791e-09 2.38972475e-09] [-2.23881914e-09 -1.70331560e-09 1.53219396e-09] [ 2.23881914e-09 1.70331560e-09 -1.53219396e-09] [-2.04032152e-10 7.54346648e-10 -4.64629297e-09] [ 2.04032152e-10 -7.54346648e-10 4.64629297e-09] [-4.46871867e-09 4.67246892e-09 -1.97585157e-09] [ 4.46871867e-09 -4.67246892e-09 1.97585157e-09] [ 2.59593930e-09 4.44166177e-09 -3.60949645e-10] [-2.59593930e-09 -4.44166177e-09 3.60949645e-10] [-3.98623273e-10 -4.70140933e-10 2.90980628e-10] [ 3.98623273e-10 4.70140933e-10 -2.90980628e-10] [ 1.13426111e-09 3.87402130e-09 -2.76066307e-09] [-1.13426111e-09 -3.87402130e-09 2.76066307e-09] [ 1.14439005e-09 2.99290474e-09 -1.49873482e-10] [-1.14439005e-09 -2.99290474e-09 1.49873482e-10] [-3.04489095e-10 5.52298710e-10 -3.15326314e-09] [ 3.04489095e-10 -5.52298710e-10 3.15326314e-09]] stress = [ 1.41663567e-10 -7.29716348e-11 -1.48753352e-10 -6.03211273e-11 -1.03134342e-10 -9.97126521e-12] energy per atom = -5.226880218848942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0