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_002 ==== 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 13:47:12 -139.552495 2.7019 BFGS: 1 13:47:12 -140.036109 2.6716 BFGS: 2 13:47:12 -140.546469 2.6245 BFGS: 3 13:47:12 -141.007097 2.5698 BFGS: 4 13:47:12 -141.429997 2.4573 BFGS: 5 13:47:12 -141.812328 2.3113 BFGS: 6 13:47:12 -142.169221 2.2305 BFGS: 7 13:47:12 -142.489059 2.1157 BFGS: 8 13:47:12 -142.785203 2.0138 BFGS: 9 13:47:12 -143.057496 1.9215 BFGS: 10 13:47:12 -143.316217 1.8343 BFGS: 11 13:47:12 -143.559237 1.7511 BFGS: 12 13:47:12 -143.787178 1.6663 BFGS: 13 13:47:12 -144.000986 1.5828 BFGS: 14 13:47:12 -144.201063 1.4994 BFGS: 15 13:47:12 -144.387887 1.4170 BFGS: 16 13:47:12 -144.561900 1.3353 BFGS: 17 13:47:12 -144.695616 1.1684 BFGS: 18 13:47:12 -144.839832 1.0693 BFGS: 19 13:47:12 -144.967275 1.0684 BFGS: 20 13:47:12 -145.084080 0.8517 BFGS: 21 13:47:12 -145.186840 0.7656 BFGS: 22 13:47:12 -145.271689 0.4926 BFGS: 23 13:47:12 -145.346044 0.4270 BFGS: 24 13:47:12 -145.415950 0.4219 BFGS: 25 13:47:12 -145.479969 0.4881 BFGS: 26 13:47:12 -145.543430 0.5429 BFGS: 27 13:47:12 -145.603550 0.5913 BFGS: 28 13:47:12 -145.665804 0.6011 BFGS: 29 13:47:12 -145.733677 0.6725 BFGS: 30 13:47:12 -145.807189 0.8277 BFGS: 31 13:47:12 -145.870044 0.8495 BFGS: 32 13:47:12 -145.959071 0.7018 BFGS: 33 13:47:12 -146.046121 0.5426 BFGS: 34 13:47:12 -146.094763 0.6736 BFGS: 35 13:47:12 -146.129883 0.4711 BFGS: 36 13:47:12 -146.164805 0.4255 BFGS: 37 13:47:12 -146.179060 0.2313 BFGS: 38 13:47:12 -146.186849 0.2246 BFGS: 39 13:47:12 -146.193618 0.2093 BFGS: 40 13:47:12 -146.201286 0.1809 BFGS: 41 13:47:12 -146.207851 0.4108 BFGS: 42 13:47:12 -146.219834 0.7030 BFGS: 43 13:47:12 -146.246131 1.1838 BFGS: 44 13:47:12 -146.259324 0.6250 BFGS: 45 13:47:12 -146.278700 0.9764 BFGS: 46 13:47:12 -146.306286 0.3333 BFGS: 47 13:47:12 -146.326707 0.3433 BFGS: 48 13:47:12 -146.334022 0.1675 BFGS: 49 13:47:12 -146.338109 0.1113 BFGS: 50 13:47:12 -146.340613 0.1132 BFGS: 51 13:47:12 -146.342677 0.1322 BFGS: 52 13:47:12 -146.343964 0.1634 BFGS: 53 13:47:12 -146.344994 0.1629 BFGS: 54 13:47:12 -146.346349 0.1299 BFGS: 55 13:47:12 -146.347609 0.0820 BFGS: 56 13:47:12 -146.348666 0.0769 BFGS: 57 13:47:12 -146.349441 0.0617 BFGS: 58 13:47:12 -146.350061 0.0444 BFGS: 59 13:47:12 -146.350526 0.0524 BFGS: 60 13:47:12 -146.350875 0.0302 BFGS: 61 13:47:12 -146.351127 0.0277 BFGS: 62 13:47:12 -146.351339 0.0250 BFGS: 63 13:47:12 -146.351502 0.0231 BFGS: 64 13:47:12 -146.351621 0.0206 BFGS: 65 13:47:12 -146.351720 0.0181 BFGS: 66 13:47:12 -146.351823 0.0253 BFGS: 67 13:47:12 -146.351929 0.0251 BFGS: 68 13:47:12 -146.352018 0.0165 BFGS: 69 13:47:12 -146.352090 0.0162 BFGS: 70 13:47:12 -146.352159 0.0191 BFGS: 71 13:47:12 -146.352226 0.0198 BFGS: 72 13:47:12 -146.352286 0.0129 BFGS: 73 13:47:12 -146.352334 0.0113 BFGS: 74 13:47:12 -146.352372 0.0122 BFGS: 75 13:47:12 -146.352402 0.0121 BFGS: 76 13:47:12 -146.352424 0.0084 BFGS: 77 13:47:12 -146.352440 0.0106 BFGS: 78 13:47:12 -146.352456 0.0122 BFGS: 79 13:47:12 -146.352474 0.0115 BFGS: 80 13:47:12 -146.352491 0.0108 BFGS: 81 13:47:12 -146.352507 0.0088 BFGS: 82 13:47:12 -146.352521 0.0073 BFGS: 83 13:47:12 -146.352533 0.0088 BFGS: 84 13:47:12 -146.352544 0.0079 BFGS: 85 13:47:13 -146.352555 0.0074 BFGS: 86 13:47:13 -146.352568 0.0066 BFGS: 87 13:47:13 -146.352581 0.0082 BFGS: 88 13:47:13 -146.352591 0.0073 BFGS: 89 13:47:13 -146.352598 0.0049 BFGS: 90 13:47:13 -146.352605 0.0057 BFGS: 91 13:47:13 -146.352613 0.0058 BFGS: 92 13:47:13 -146.352623 0.0062 BFGS: 93 13:47:13 -146.352631 0.0046 BFGS: 94 13:47:13 -146.352636 0.0041 BFGS: 95 13:47:13 -146.352639 0.0041 BFGS: 96 13:47:13 -146.352642 0.0030 BFGS: 97 13:47:13 -146.352644 0.0029 BFGS: 98 13:47:13 -146.352645 0.0018 BFGS: 99 13:47:13 -146.352645 0.0014 BFGS: 100 13:47:13 -146.352645 0.0012 BFGS: 101 13:47:13 -146.352646 0.0009 BFGS: 102 13:47:13 -146.352646 0.0008 BFGS: 103 13:47:13 -146.352646 0.0005 BFGS: 104 13:47:13 -146.352646 0.0004 BFGS: 105 13:47:13 -146.352646 0.0003 BFGS: 106 13:47:13 -146.352646 0.0003 BFGS: 107 13:47:13 -146.352646 0.0002 BFGS: 108 13:47:13 -146.352646 0.0002 BFGS: 109 13:47:13 -146.352646 0.0002 BFGS: 110 13:47:13 -146.352646 0.0003 BFGS: 111 13:47:13 -146.352646 0.0003 BFGS: 112 13:47:13 -146.352646 0.0002 BFGS: 113 13:47:13 -146.352646 0.0002 BFGS: 114 13:47:13 -146.352646 0.0002 BFGS: 115 13:47:13 -146.352646 0.0003 BFGS: 116 13:47:13 -146.352646 0.0003 BFGS: 117 13:47:13 -146.352646 0.0002 BFGS: 118 13:47:13 -146.352646 0.0001 BFGS: 119 13:47:13 -146.352646 0.0002 BFGS: 120 13:47:13 -146.352646 0.0001 BFGS: 121 13:47:13 -146.352646 0.0000 BFGS: 122 13:47:13 -146.352646 0.0000 BFGS: 123 13:47:13 -146.352646 0.0000 BFGS: 124 13:47:13 -146.352646 0.0000 BFGS: 125 13:47:13 -146.352646 0.0000 BFGS: 126 13:47:13 -146.352646 0.0000 BFGS: 127 13:47:13 -146.352646 0.0000 BFGS: 128 13:47:13 -146.352646 0.0000 BFGS: 129 13:47:13 -146.352646 0.0000 BFGS: 130 13:47:13 -146.352646 0.0000 BFGS: 131 13:47:13 -146.352646 0.0000 BFGS: 132 13:47:13 -146.352646 0.0000 BFGS: 133 13:47:13 -146.352646 0.0000 BFGS: 134 13:47:13 -146.352646 0.0000 BFGS: 135 13:47:13 -146.352646 0.0000 BFGS: 136 13:47:13 -146.352646 0.0000 BFGS: 137 13:47:14 -146.352646 0.0000 BFGS: 138 13:47:14 -146.352646 0.0000 BFGS: 139 13:47:14 -146.352646 0.0000 BFGS: 140 13:47:14 -146.352646 0.0000 BFGS: 141 13:47:14 -146.352646 0.0000 BFGS: 142 13:47:14 -146.352646 0.0000 BFGS: 143 13:47:14 -146.352646 0.0000 BFGS: 144 13:47:14 -146.352646 0.0000 BFGS: 145 13:47:14 -146.352646 0.0000 BFGS: 146 13:47:14 -146.352646 0.0000 BFGS: 147 13:47:14 -146.352646 0.0000 BFGS: 148 13:47:14 -146.352646 0.0000 BFGS: 149 13:47:14 -146.352646 0.0000 BFGS: 150 13:47:14 -146.352646 0.0000 BFGS: 151 13:47:14 -146.352646 0.0000 BFGS: 152 13:47:14 -146.352646 0.0000 BFGS: 153 13:47:14 -146.352646 0.0000 BFGS: 154 13:47:14 -146.352646 0.0000 BFGS: 155 13:47:14 -146.352646 0.0000 BFGS: 156 13:47:14 -146.352646 0.0000 BFGS: 157 13:47:14 -146.352646 0.0000 BFGS: 158 13:47:14 -146.352646 0.0000 BFGS: 159 13:47:14 -146.352646 0.0000 BFGS: 160 13:47:14 -146.352646 0.0000 BFGS: 161 13:47:14 -146.352646 0.0000 BFGS: 162 13:47:15 -146.352646 0.0000 BFGS: 163 13:47:15 -146.352646 0.0000 BFGS: 164 13:47:15 -146.352646 0.0000 BFGS: 165 13:47:15 -146.352646 0.0000 BFGS: 166 13:47:15 -146.352646 0.0000 BFGS: 167 13:47:15 -146.352646 0.0000 BFGS: 168 13:47:15 -146.352646 0.0000 BFGS: 169 13:47:15 -146.352646 0.0000 BFGS: 170 13:47:15 -146.352646 0.0000 BFGS: 171 13:47:15 -146.352646 0.0000 BFGS: 172 13:47:15 -146.352646 0.0000 BFGS: 173 13:47:15 -146.352646 0.0000 BFGS: 174 13:47:15 -146.352646 0.0000 BFGS: 175 13:47:15 -146.352646 0.0000 BFGS: 176 13:47:15 -146.352646 0.0000 BFGS: 177 13:47:15 -146.352646 0.0000 BFGS: 178 13:47:15 -146.352646 0.0000 BFGS: 179 13:47:15 -146.352646 0.0000 BFGS: 180 13:47:15 -146.352646 0.0000 BFGS: 181 13:47:15 -146.352646 0.0000 BFGS: 182 13:47:15 -146.352646 0.0000 BFGS: 183 13:47:15 -146.352646 0.0000 BFGS: 184 13:47:15 -146.352646 0.0000 BFGS: 185 13:47:15 -146.352646 0.0000 BFGS: 186 13:47:15 -146.352646 0.0000 BFGS: 187 13:47:15 -146.352646 0.0000 BFGS: 188 13:47:16 -146.352646 0.0000 BFGS: 189 13:47:16 -146.352646 0.0000 BFGS: 190 13:47:16 -146.352646 0.0000 BFGS: 191 13:47:16 -146.352646 0.0000 BFGS: 192 13:47:16 -146.352646 0.0000 BFGS: 193 13:47:16 -146.352646 0.0000 BFGS: 194 13:47:16 -146.352646 0.0000 BFGS: 195 13:47:16 -146.352646 0.0000 BFGS: 196 13:47:16 -146.352646 0.0000 BFGS: 197 13:47:16 -146.352646 0.0000 BFGS: 198 13:47:16 -146.352646 0.0000 BFGS: 199 13:47:16 -146.352646 0.0000 BFGS: 200 13:47:16 -146.352646 0.0000 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