element(s): ['C', 'Nb'] AFLOW prototype label: A5B6_mC22_12_agh_ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5107', '1.7299436', '1.1511423', '125.2401', '0.33325637', '0.664485', '0.47389998', '0.23731426', '0.004516549', '0.82434035', '0.24665838'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.33325637 0. ] [0. 0.664485 0.5 ] [0.47389998 0. 0.23731426] [0.00451655 0.82434035 0.24665838]] spacegroup = 12 cell = [[5.5107, 0, 0], [0, 9.5332, 0], [-3.6602830558245, 0, 5.1810798981722]] ========================================= Step Time Energy fmax BFGS: 0 11:13:42 -104.943437 3.667540 BFGS: 1 11:13:42 -106.312979 3.556149 BFGS: 2 11:13:42 -107.807132 3.412569 BFGS: 3 11:13:42 -109.452828 3.229175 BFGS: 4 11:13:42 -111.111354 2.978687 BFGS: 5 11:13:42 -112.548610 2.681282 BFGS: 6 11:13:42 -113.787842 2.344431 BFGS: 7 11:13:42 -114.873246 2.161434 BFGS: 8 11:13:42 -115.852090 2.687176 BFGS: 9 11:13:42 -116.759504 3.012074 BFGS: 10 11:13:42 -117.616804 3.127345 BFGS: 11 11:13:43 -118.383486 3.047341 BFGS: 12 11:13:43 -119.046009 2.808330 BFGS: 13 11:13:43 -119.591231 2.464260 BFGS: 14 11:13:43 -120.030938 2.060543 BFGS: 15 11:13:43 -120.381162 1.620283 BFGS: 16 11:13:43 -120.656153 1.177510 BFGS: 17 11:13:43 -120.862997 0.972640 BFGS: 18 11:13:43 -121.001788 0.726240 BFGS: 19 11:13:43 -121.075132 0.576386 BFGS: 20 11:13:43 -121.119055 0.559716 BFGS: 21 11:13:43 -121.220712 0.511892 BFGS: 22 11:13:43 -121.267160 0.482603 BFGS: 23 11:13:43 -121.324871 0.520991 BFGS: 24 11:13:43 -121.370075 0.664540 BFGS: 25 11:13:43 -121.408413 0.797334 BFGS: 26 11:13:43 -121.444291 0.884497 BFGS: 27 11:13:43 -121.480884 0.935294 BFGS: 28 11:13:43 -121.518436 0.963486 BFGS: 29 11:13:43 -121.556600 0.977935 BFGS: 30 11:13:43 -121.595086 0.983944 BFGS: 31 11:13:43 -121.633730 0.984700 BFGS: 32 11:13:43 -121.672462 0.982168 BFGS: 33 11:13:43 -121.711270 0.977559 BFGS: 34 11:13:43 -121.750166 0.971617 BFGS: 35 11:13:43 -121.789212 0.964741 BFGS: 36 11:13:43 -121.828408 0.957265 BFGS: 37 11:13:43 -121.867773 0.949357 BFGS: 38 11:13:44 -121.907326 0.941137 BFGS: 39 11:13:44 -121.947083 0.932656 BFGS: 40 11:13:44 -121.987056 0.923952 BFGS: 41 11:13:44 -122.027256 0.915037 BFGS: 42 11:13:44 -122.067687 0.905919 BFGS: 43 11:13:44 -122.108352 0.896595 BFGS: 44 11:13:44 -122.149251 0.887064 BFGS: 45 11:13:44 -122.190384 0.877325 BFGS: 46 11:13:44 -122.231748 0.867376 BFGS: 47 11:13:44 -122.273337 0.857220 BFGS: 48 11:13:44 -122.315148 0.846862 BFGS: 49 11:13:44 -122.357173 0.836309 BFGS: 50 11:13:44 -122.399407 0.825573 BFGS: 51 11:13:44 -122.441842 0.814667 BFGS: 52 11:13:44 -122.484470 0.803608 BFGS: 53 11:13:44 -122.527284 0.792414 BFGS: 54 11:13:44 -122.570278 0.781104 BFGS: 55 11:13:44 -122.613445 0.769695 BFGS: 56 11:13:44 -122.656781 0.758206 BFGS: 57 11:13:44 -122.700281 0.746661 BFGS: 58 11:13:44 -122.743939 0.735081 BFGS: 59 11:13:44 -122.787748 0.723488 BFGS: 60 11:13:44 -122.831702 0.711904 BFGS: 61 11:13:44 -122.875797 0.700352 BFGS: 62 11:13:44 -122.920025 0.688858 BFGS: 63 11:13:44 -122.964384 0.677446 BFGS: 64 11:13:44 -123.008869 0.666128 BFGS: 65 11:13:44 -123.053473 0.659640 BFGS: 66 11:13:44 -123.098194 0.670748 BFGS: 67 11:13:45 -123.143025 0.681594 BFGS: 68 11:13:45 -123.187961 0.692178 BFGS: 69 11:13:45 -123.232998 0.702501 BFGS: 70 11:13:45 -123.278130 0.712561 BFGS: 71 11:13:45 -123.323289 0.722337 BFGS: 72 11:13:45 -123.368802 0.732380 BFGS: 73 11:13:45 -123.414719 0.742545 BFGS: 74 11:13:45 -123.460490 0.752002 BFGS: 75 11:13:45 -123.506011 0.760632 BFGS: 76 11:13:45 -123.551301 0.768528 BFGS: 77 11:13:45 -123.596422 0.775883 BFGS: 78 11:13:45 -123.641422 0.782886 BFGS: 79 11:13:45 -123.686335 0.789668 BFGS: 80 11:13:45 -123.731181 0.796318 BFGS: 81 11:13:45 -123.775976 0.802881 BFGS: 82 11:13:45 -123.820727 0.809374 BFGS: 83 11:13:46 -123.865435 0.815785 BFGS: 84 11:13:46 -123.910095 0.822083 BFGS: 85 11:13:46 -123.954691 0.828217 BFGS: 86 11:13:46 -123.999215 0.834147 BFGS: 87 11:13:46 -124.043649 0.839830 BFGS: 88 11:13:46 -124.087979 0.845222 BFGS: 89 11:13:46 -124.132203 0.850281 BFGS: 90 11:13:46 -124.176318 0.854980 BFGS: 91 11:13:46 -124.220319 0.859298 BFGS: 92 11:13:46 -124.264207 0.863202 BFGS: 93 11:13:46 -124.307985 0.866667 BFGS: 94 11:13:46 -124.351651 0.869659 BFGS: 95 11:13:46 -124.395200 0.872147 BFGS: 96 11:13:46 -124.438624 0.874098 BFGS: 97 11:13:46 -124.481912 0.875480 BFGS: 98 11:13:46 -124.525051 0.876255 BFGS: 99 11:13:46 -124.568025 0.876392 BFGS: 100 11:13:46 -124.610818 0.875859 BFGS: 101 11:13:46 -124.653407 0.874616 BFGS: 102 11:13:46 -124.695768 0.872626 BFGS: 103 11:13:46 -124.737875 0.869846 BFGS: 104 11:13:46 -124.779698 0.866235 BFGS: 105 11:13:46 -124.821208 0.861751 BFGS: 106 11:13:47 -124.862371 0.856350 BFGS: 107 11:13:47 -124.903150 0.849983 BFGS: 108 11:13:47 -124.943505 0.842601 BFGS: 109 11:13:47 -124.983394 0.834154 BFGS: 110 11:13:47 -125.022772 0.824590 BFGS: 111 11:13:47 -125.061586 0.813852 BFGS: 112 11:13:47 -125.099784 0.801881 BFGS: 113 11:13:47 -125.137309 0.788620 BFGS: 114 11:13:47 -125.174101 0.774008 BFGS: 115 11:13:47 -125.210101 0.757976 BFGS: 116 11:13:47 -125.245244 0.740447 BFGS: 117 11:13:47 -125.279466 0.721354 BFGS: 118 11:13:47 -125.312705 0.700616 BFGS: 119 11:13:47 -125.344896 0.678147 BFGS: 120 11:13:47 -125.375977 0.653848 BFGS: 121 11:13:47 -125.405887 0.627609 BFGS: 122 11:13:47 -125.434566 0.599302 BFGS: 123 11:13:47 -125.461964 0.568792 BFGS: 124 11:13:47 -125.488036 0.535922 BFGS: 125 11:13:47 -125.512754 0.500494 BFGS: 126 11:13:47 -125.536093 0.501887 BFGS: 127 11:13:47 -125.558016 0.512667 BFGS: 128 11:13:47 -125.578980 0.525821 BFGS: 129 11:13:47 -125.598632 0.540631 BFGS: 130 11:13:47 -125.617554 0.556788 BFGS: 131 11:13:47 -125.636541 0.573789 BFGS: 132 11:13:47 -125.656964 0.590920 BFGS: 133 11:13:47 -125.681160 0.605884 BFGS: 134 11:13:47 -125.707325 0.611287 BFGS: 135 11:13:47 -125.736320 0.605566 BFGS: 136 11:13:47 -125.764881 0.591375 BFGS: 137 11:13:47 -125.791171 0.572602 BFGS: 138 11:13:48 -125.815752 0.550778 BFGS: 139 11:13:48 -125.838877 0.526595 BFGS: 140 11:13:48 -125.860638 0.500388 BFGS: 141 11:13:48 -125.881056 0.472337 BFGS: 142 11:13:48 -125.900121 0.442540 BFGS: 143 11:13:48 -125.917812 0.411049 BFGS: 144 11:13:48 -125.934109 0.377882 BFGS: 145 11:13:48 -125.948995 0.343036 BFGS: 146 11:13:48 -125.962460 0.306496 BFGS: 147 11:13:48 -125.974500 0.268243 BFGS: 148 11:13:48 -125.985123 0.241166 BFGS: 149 11:13:48 -125.994346 0.220991 BFGS: 150 11:13:48 -126.002210 0.197393 BFGS: 151 11:13:48 -126.008797 0.169332 BFGS: 152 11:13:48 -126.014281 0.134556 BFGS: 153 11:13:48 -126.019119 0.128025 BFGS: 154 11:13:48 -126.022823 0.109041 BFGS: 155 11:13:48 -126.027924 0.106286 BFGS: 156 11:13:48 -126.030339 0.112671 BFGS: 157 11:13:48 -126.031245 0.102294 BFGS: 158 11:13:48 -126.031812 0.090011 BFGS: 159 11:13:48 -126.032999 0.065025 BFGS: 160 11:13:48 -126.034898 0.041152 BFGS: 161 11:13:48 -126.036925 0.042597 BFGS: 162 11:13:48 -126.037926 0.027819 BFGS: 163 11:13:48 -126.038130 0.015116 BFGS: 164 11:13:48 -126.038160 0.010577 BFGS: 165 11:13:48 -126.038173 0.008156 BFGS: 166 11:13:48 -126.038182 0.006710 BFGS: 167 11:13:48 -126.038187 0.006226 BFGS: 168 11:13:48 -126.038194 0.005847 BFGS: 169 11:13:49 -126.038204 0.005189 BFGS: 170 11:13:49 -126.038221 0.007427 BFGS: 171 11:13:49 -126.038241 0.008422 BFGS: 172 11:13:49 -126.038257 0.007154 BFGS: 173 11:13:49 -126.038268 0.004654 BFGS: 174 11:13:49 -126.038274 0.002747 BFGS: 175 11:13:49 -126.038278 0.001935 BFGS: 176 11:13:49 -126.038279 0.001239 BFGS: 177 11:13:49 -126.038280 0.000500 BFGS: 178 11:13:49 -126.038280 0.000250 BFGS: 179 11:13:49 -126.038280 0.000092 BFGS: 180 11:13:49 -126.038280 0.000024 BFGS: 181 11:13:49 -126.038280 0.000014 BFGS: 182 11:13:49 -126.038280 0.000001 BFGS: 183 11:13:49 -126.038280 0.000000 BFGS: 184 11:13:49 -126.038280 0.000000 BFGS: 185 11:13:49 -126.038280 0.000000 BFGS: 186 11:13:49 -126.038280 0.000000 BFGS: 187 11:13:49 -126.038280 0.000000 Minimization converged after 187 steps. Maximum force component: 4.377562527638041e-09 eV/Angstrom Maximum stress component: 7.397488360365521e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 3.67062498e-01 0.00000000e+00] [5.00000000e-01 8.67062498e-01 0.00000000e+00] [1.83048642e-33 6.32937502e-01 2.98163188e-33] [5.00000000e-01 1.32937502e-01 0.00000000e+00] [7.38285343e-16 7.05425674e-01 5.00000000e-01] [5.00000000e-01 2.05425674e-01 5.00000000e-01] [7.38493359e-16 2.94574326e-01 5.00000000e-01] [5.00000000e-01 7.94574326e-01 5.00000000e-01] [3.70956406e-01 0.00000000e+00 2.15680663e-01] [6.29043594e-01 0.00000000e+00 7.84319337e-01] [8.70956406e-01 5.00000000e-01 2.15680663e-01] [1.29043594e-01 5.00000000e-01 7.84319337e-01] [1.31780546e-01 7.97755185e-01 2.69884974e-01] [8.68219454e-01 7.97755185e-01 7.30115026e-01] [6.31780546e-01 2.97755185e-01 2.69884974e-01] [3.68219454e-01 2.97755185e-01 7.30115026e-01] [8.68219454e-01 2.02244815e-01 7.30115026e-01] [1.31780546e-01 2.02244815e-01 2.69884974e-01] [3.68219454e-01 7.02244815e-01 7.30115026e-01] [6.31780546e-01 7.02244815e-01 2.69884974e-01]] cellpar = Cell([[6.312846448699865, -1.4562201065141646e-19, 0.7020145835159909], [3.1962254189300404e-18, 8.136375987431547, 1.7061058180224486e-17], [-3.442404531873736, 8.790973671494036e-18, 4.26789718298449]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.71964480e-27 4.37756253e-09 9.17925242e-27] [ 1.71964480e-27 4.37756253e-09 9.17925242e-27] [-1.71964480e-27 -4.37756253e-09 -9.17925242e-27] [-1.71964480e-27 -4.37756253e-09 -9.17925242e-27] [ 1.03746689e-28 2.64099668e-10 5.53787067e-28] [ 1.03746689e-28 2.64099668e-10 5.53787067e-28] [-1.03746689e-28 -2.64099668e-10 -5.53787067e-28] [-1.03746689e-28 -2.64099668e-10 -5.53787067e-28] [-4.00976066e-09 -2.59493221e-27 -1.88059671e-09] [ 4.00976066e-09 2.59493221e-27 1.88059671e-09] [-4.00976066e-09 -2.59493221e-27 -1.88059671e-09] [ 4.00976066e-09 2.59493221e-27 1.88059671e-09] [ 1.42209857e-09 3.64318230e-09 1.79244737e-09] [-1.42209857e-09 3.64318230e-09 -1.79244737e-09] [ 1.42209857e-09 3.64318230e-09 1.79244737e-09] [-1.42209857e-09 3.64318230e-09 -1.79244737e-09] [-1.42209857e-09 -3.64318230e-09 -1.79244737e-09] [ 1.42209857e-09 -3.64318230e-09 1.79244737e-09] [-1.42209857e-09 -3.64318230e-09 -1.79244737e-09] [ 1.42209857e-09 -3.64318230e-09 1.79244737e-09]] stress = [ 2.08713430e-11 -7.64968492e-12 -2.25437633e-11 1.66730879e-27 7.39748836e-11 -1.08294156e-29] energy per atom = -5.7290127291830455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0