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_KimJungLee_2010_FeNbC__MO_072689718616_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 11:30:28 -181.865032 9.5511 BFGS: 1 11:30:28 -184.224736 9.2580 BFGS: 2 11:30:28 -186.199483 8.9950 BFGS: 3 11:30:28 -187.944335 8.7450 BFGS: 4 11:30:28 -189.521989 8.5046 BFGS: 5 11:30:28 -190.969998 8.2723 BFGS: 6 11:30:29 -192.313374 8.0468 BFGS: 7 11:30:29 -193.569748 7.8275 BFGS: 8 11:30:29 -194.752045 7.6137 BFGS: 9 11:30:29 -195.870025 7.4049 BFGS: 10 11:30:29 -196.931235 7.2007 BFGS: 11 11:30:29 -197.941621 7.0009 BFGS: 12 11:30:29 -198.905946 6.8051 BFGS: 13 11:30:29 -199.828081 6.6131 BFGS: 14 11:30:29 -200.711212 6.4248 BFGS: 15 11:30:29 -201.558000 6.2399 BFGS: 16 11:30:29 -202.370687 6.0583 BFGS: 17 11:30:29 -203.151187 5.8799 BFGS: 18 11:30:29 -203.901152 5.7046 BFGS: 19 11:30:29 -204.622019 5.5322 BFGS: 20 11:30:29 -205.315052 5.3628 BFGS: 21 11:30:29 -205.981374 5.1961 BFGS: 22 11:30:29 -206.621992 5.0321 BFGS: 23 11:30:29 -207.237813 4.8708 BFGS: 24 11:30:29 -207.829670 4.7122 BFGS: 25 11:30:29 -208.398325 4.5560 BFGS: 26 11:30:29 -208.944487 4.4024 BFGS: 27 11:30:29 -209.468816 4.2512 BFGS: 28 11:30:30 -209.971935 4.1025 BFGS: 29 11:30:30 -210.454431 3.9561 BFGS: 30 11:30:30 -210.916857 3.8120 BFGS: 31 11:30:30 -211.359740 3.6702 BFGS: 32 11:30:30 -211.783565 3.5307 BFGS: 33 11:30:30 -212.188790 3.3934 BFGS: 34 11:30:30 -212.575860 3.2582 BFGS: 35 11:30:30 -212.945216 3.1252 BFGS: 36 11:30:30 -213.297281 2.9943 BFGS: 37 11:30:30 -213.632467 2.8656 BFGS: 38 11:30:30 -213.951177 2.7390 BFGS: 39 11:30:30 -214.253806 2.6145 BFGS: 40 11:30:30 -214.540736 2.4921 BFGS: 41 11:30:30 -214.812337 2.3719 BFGS: 42 11:30:30 -215.068980 2.2539 BFGS: 43 11:30:30 -215.311035 2.1380 BFGS: 44 11:30:30 -215.538838 2.0237 BFGS: 45 11:30:30 -215.752735 1.9114 BFGS: 46 11:30:30 -215.953068 1.8010 BFGS: 47 11:30:30 -216.140177 1.6926 BFGS: 48 11:30:30 -216.314398 1.5862 BFGS: 49 11:30:30 -216.476065 1.4818 BFGS: 50 11:30:30 -216.625510 1.3794 BFGS: 51 11:30:30 -216.763068 1.2790 BFGS: 52 11:30:30 -216.889073 1.1808 BFGS: 53 11:30:30 -217.003862 1.0847 BFGS: 54 11:30:30 -217.107777 0.9910 BFGS: 55 11:30:30 -217.201166 0.8996 BFGS: 56 11:30:31 -217.284388 0.8108 BFGS: 57 11:30:31 -217.357814 0.7248 BFGS: 58 11:30:31 -217.421834 0.6419 BFGS: 59 11:30:31 -217.476859 0.5626 BFGS: 60 11:30:31 -217.523338 0.4873 BFGS: 61 11:30:31 -217.561769 0.4173 BFGS: 62 11:30:31 -217.592731 0.3859 BFGS: 63 11:30:31 -217.616928 0.4328 BFGS: 64 11:30:31 -217.635283 0.4791 BFGS: 65 11:30:31 -217.649112 0.5227 BFGS: 66 11:30:31 -217.660432 0.5608 BFGS: 67 11:30:31 -217.672131 0.5900 BFGS: 68 11:30:31 -217.686994 0.6071 BFGS: 69 11:30:31 -217.706521 0.6115 BFGS: 70 11:30:31 -217.730702 0.6057 BFGS: 71 11:30:31 -217.754663 0.5859 BFGS: 72 11:30:31 -217.778366 0.5566 BFGS: 73 11:30:31 -217.801664 0.5208 BFGS: 74 11:30:31 -217.824249 0.4804 BFGS: 75 11:30:31 -217.845731 0.4362 BFGS: 76 11:30:31 -217.865729 0.3892 BFGS: 77 11:30:31 -217.883920 0.3398 BFGS: 78 11:30:31 -217.900061 0.2884 BFGS: 79 11:30:31 -217.913975 0.2357 BFGS: 80 11:30:31 -217.925550 0.1821 BFGS: 81 11:30:32 -217.934748 0.1287 BFGS: 82 11:30:32 -217.941628 0.1178 BFGS: 83 11:30:32 -217.946442 0.1063 BFGS: 84 11:30:32 -217.949764 0.1010 BFGS: 85 11:30:32 -217.952736 0.1006 BFGS: 86 11:30:32 -217.957819 0.0759 BFGS: 87 11:30:32 -217.960296 0.0443 BFGS: 88 11:30:32 -217.961075 0.0315 BFGS: 89 11:30:32 -217.961317 0.0315 BFGS: 90 11:30:32 -217.961548 0.0320 BFGS: 91 11:30:32 -217.961767 0.0309 BFGS: 92 11:30:32 -217.961954 0.0282 BFGS: 93 11:30:32 -217.962116 0.0256 BFGS: 94 11:30:32 -217.962286 0.0253 BFGS: 95 11:30:32 -217.962493 0.0245 BFGS: 96 11:30:32 -217.962754 0.0204 BFGS: 97 11:30:32 -217.963071 0.0235 BFGS: 98 11:30:32 -217.963417 0.0247 BFGS: 99 11:30:32 -217.963719 0.0195 BFGS: 100 11:30:32 -217.963909 0.0159 BFGS: 101 11:30:32 -217.964022 0.0109 BFGS: 102 11:30:32 -217.964097 0.0064 BFGS: 103 11:30:32 -217.964137 0.0060 BFGS: 104 11:30:32 -217.964152 0.0052 BFGS: 105 11:30:32 -217.964159 0.0033 BFGS: 106 11:30:32 -217.964162 0.0018 BFGS: 107 11:30:32 -217.964164 0.0021 BFGS: 108 11:30:33 -217.964165 0.0017 BFGS: 109 11:30:33 -217.964166 0.0017 BFGS: 110 11:30:33 -217.964166 0.0016 BFGS: 111 11:30:33 -217.964166 0.0015 BFGS: 112 11:30:33 -217.964167 0.0014 BFGS: 113 11:30:33 -217.964167 0.0012 BFGS: 114 11:30:33 -217.964168 0.0011 BFGS: 115 11:30:33 -217.964168 0.0010 BFGS: 116 11:30:33 -217.964169 0.0011 BFGS: 117 11:30:33 -217.964169 0.0010 BFGS: 118 11:30:33 -217.964170 0.0008 BFGS: 119 11:30:33 -217.964170 0.0007 BFGS: 120 11:30:33 -217.964170 0.0008 BFGS: 121 11:30:33 -217.964170 0.0006 BFGS: 122 11:30:33 -217.964170 0.0004 BFGS: 123 11:30:33 -217.964170 0.0004 BFGS: 124 11:30:33 -217.964170 0.0005 BFGS: 125 11:30:33 -217.964170 0.0005 BFGS: 126 11:30:33 -217.964170 0.0003 BFGS: 127 11:30:33 -217.964171 0.0004 BFGS: 128 11:30:33 -217.964171 0.0004 BFGS: 129 11:30:33 -217.964171 0.0002 BFGS: 130 11:30:33 -217.964171 0.0002 BFGS: 131 11:30:33 -217.964171 0.0001 BFGS: 132 11:30:33 -217.964171 0.0001 BFGS: 133 11:30:33 -217.964171 0.0001 BFGS: 134 11:30:34 -217.964171 0.0001 BFGS: 135 11:30:34 -217.964171 0.0001 BFGS: 136 11:30:34 -217.964171 0.0001 BFGS: 137 11:30:34 -217.964171 0.0001 BFGS: 138 11:30:34 -217.964171 0.0001 BFGS: 139 11:30:34 -217.964171 0.0001 BFGS: 140 11:30:34 -217.964171 0.0001 BFGS: 141 11:30:34 -217.964171 0.0001 BFGS: 142 11:30:34 -217.964171 0.0001 BFGS: 143 11:30:34 -217.964171 0.0001 BFGS: 144 11:30:34 -217.964171 0.0001 BFGS: 145 11:30:34 -217.964171 0.0001 BFGS: 146 11:30:34 -217.964171 0.0001 BFGS: 147 11:30:34 -217.964171 0.0001 BFGS: 148 11:30:34 -217.964171 0.0000 BFGS: 149 11:30:34 -217.964171 0.0000 BFGS: 150 11:30:34 -217.964171 0.0000 BFGS: 151 11:30:34 -217.964171 0.0000 BFGS: 152 11:30:34 -217.964171 0.0000 BFGS: 153 11:30:34 -217.964171 0.0000 BFGS: 154 11:30:34 -217.964171 0.0000 BFGS: 155 11:30:34 -217.964171 0.0000 BFGS: 156 11:30:34 -217.964171 0.0000 BFGS: 157 11:30:35 -217.964171 0.0000 BFGS: 158 11:30:35 -217.964171 0.0000 BFGS: 159 11:30:35 -217.964171 0.0000 BFGS: 160 11:30:35 -217.964171 0.0000 BFGS: 161 11:30:35 -217.964171 0.0000 BFGS: 162 11:30:35 -217.964171 0.0000 BFGS: 163 11:30:35 -217.964171 0.0000 BFGS: 164 11:30:35 -217.964171 0.0000 BFGS: 165 11:30:35 -217.964171 0.0000 BFGS: 166 11:30:35 -217.964171 0.0000 BFGS: 167 11:30:35 -217.964171 0.0000 BFGS: 168 11:30:35 -217.964171 0.0000 BFGS: 169 11:30:35 -217.964171 0.0000 BFGS: 170 11:30:35 -217.964171 0.0000 BFGS: 171 11:30:35 -217.964171 0.0000 BFGS: 172 11:30:35 -217.964171 0.0000 BFGS: 173 11:30:35 -217.964171 0.0000 BFGS: 174 11:30:35 -217.964171 0.0000 BFGS: 175 11:30:35 -217.964171 0.0000 BFGS: 176 11:30:35 -217.964171 0.0000 BFGS: 177 11:30:35 -217.964171 0.0000 BFGS: 178 11:30:35 -217.964171 0.0000 BFGS: 179 11:30:35 -217.964171 0.0000 BFGS: 180 11:30:35 -217.964171 0.0000 BFGS: 181 11:30:36 -217.964171 0.0000 BFGS: 182 11:30:36 -217.964171 0.0000 BFGS: 183 11:30:36 -217.964171 0.0000 BFGS: 184 11:30:36 -217.964171 0.0000 BFGS: 185 11:30:36 -217.964171 0.0000 BFGS: 186 11:30:37 -217.964171 0.0000 BFGS: 187 11:30:37 -217.964171 0.0000 BFGS: 188 11:30:37 -217.964171 0.0000 BFGS: 189 11:30:37 -217.964171 0.0000 BFGS: 190 11:30:37 -217.964171 0.0000 BFGS: 191 11:30:37 -217.964171 0.0000 BFGS: 192 11:30:38 -217.964171 0.0000 BFGS: 193 11:30:38 -217.964171 0.0000 BFGS: 194 11:30:38 -217.964171 0.0000 BFGS: 195 11:30:38 -217.964171 0.0000 Minimization converged after 195 steps. Maximum force component: 7.883119343876557e-09 eV/Angstrom Maximum stress component: 2.9081905480418418e-11 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 = [[0.08296317 0.57184448 0.63539688] [0.91703683 0.42815552 0.36460312] [0.41846727 0.05628734 0.35238769] [0.58153273 0.94371266 0.64761231] [0.41846727 0.55628734 0.85238769] [0.58153273 0.44371266 0.14761231] [0.08296317 0.07184448 0.13539688] [0.91703683 0.92815552 0.86460312] [0.41876996 0.35267506 0.65800397] [0.58123004 0.64732494 0.34199603] [0.0729735 0.83693294 0.34973582] [0.9270265 0.16306706 0.65026418] [0.0729735 0.33693294 0.84973582] [0.9270265 0.66306706 0.15026418] [0.41876996 0.85267506 0.15800397] [0.58123004 0.14732494 0.84199603] [0.30364199 0.8565373 0.53246292] [0.69635801 0.1434627 0.46753708] [0.20593441 0.35168033 0.46736274] [0.79406559 0.64831967 0.53263726] [0.20593441 0.85168033 0.96736274] [0.79406559 0.14831967 0.03263726] [0.30364199 0.3565373 0.03246292] [0.69635801 0.6434627 0.96753708] [0.24349556 0.84192696 0.75054953] [0.75650444 0.15807304 0.24945047] [0.24349556 0.34192696 0.25054953] [0.75650444 0.65807304 0.74945047]] cellpar = Cell([[5.860242670550454, -0.018301789830037905, -0.10344645981019301], [0.03132560043168874, 5.271273326318578, 0.17651790968200734], [1.8330506578724783, -0.908018550017582, 13.089949981906857]]) forces = [[-2.57428734e-09 1.56520261e-09 1.42926687e-09] [ 2.57428734e-09 -1.56520261e-09 -1.42926687e-09] [ 3.40799428e-10 1.12522044e-10 7.88311934e-09] [-3.40799428e-10 -1.12522044e-10 -7.88311934e-09] [-1.82253655e-09 1.53715358e-09 -9.25053328e-10] [ 1.82253655e-09 -1.53715358e-09 9.25053328e-10] [-2.62913939e-09 3.88122944e-09 6.32458706e-09] [ 2.62913939e-09 -3.88122944e-09 -6.32458706e-09] [-3.15832383e-09 -1.96712381e-09 6.64958132e-10] [ 3.15832383e-09 1.96712381e-09 -6.64958132e-10] [-3.36391775e-09 5.30595107e-09 2.64962512e-09] [ 3.36391775e-09 -5.30595107e-09 -2.64962512e-09] [-3.37850468e-09 2.94132572e-09 1.84499797e-09] [ 3.37850468e-09 -2.94132572e-09 -1.84499797e-09] [-2.04225303e-09 -1.79223113e-09 4.82253897e-09] [ 2.04225303e-09 1.79223113e-09 -4.82253897e-09] [-8.13562967e-11 -4.75304513e-09 -3.16736942e-09] [ 8.13562967e-11 4.75304513e-09 3.16736942e-09] [-1.27297443e-09 -1.91218876e-09 2.96260830e-09] [ 1.27297443e-09 1.91218876e-09 -2.96260830e-09] [ 1.49933178e-09 1.89891802e-09 1.09947657e-09] [-1.49933178e-09 -1.89891802e-09 -1.09947657e-09] [-1.98243880e-10 -8.78069568e-10 2.08154322e-09] [ 1.98243880e-10 8.78069568e-10 -2.08154322e-09] [ 2.05057390e-09 4.48152790e-10 -2.96957381e-09] [-2.05057390e-09 -4.48152790e-10 2.96957381e-09] [ 4.07847983e-09 6.07502354e-10 3.42205009e-09] [-4.07847983e-09 -6.07502354e-10 -3.42205009e-09]] stress = [-1.35094398e-14 -2.73725471e-11 2.90819055e-11 2.81650288e-11 6.31944706e-12 -7.29348395e-12] energy per atom = -7.784434665350593 =============================================== 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.