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_002 ==== 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 16:55:06 -104.943437 3.6675 BFGS: 1 16:55:06 -106.312979 3.5561 BFGS: 2 16:55:06 -107.807132 3.4126 BFGS: 3 16:55:06 -109.452828 3.2292 BFGS: 4 16:55:06 -111.111354 2.9787 BFGS: 5 16:55:06 -112.548610 2.6813 BFGS: 6 16:55:06 -113.787842 2.3444 BFGS: 7 16:55:06 -114.873246 2.1614 BFGS: 8 16:55:07 -115.852090 2.6872 BFGS: 9 16:55:07 -116.759504 3.0121 BFGS: 10 16:55:07 -117.616804 3.1273 BFGS: 11 16:55:07 -118.383486 3.0473 BFGS: 12 16:55:07 -119.046009 2.8083 BFGS: 13 16:55:07 -119.591231 2.4643 BFGS: 14 16:55:07 -120.030938 2.0605 BFGS: 15 16:55:07 -120.381162 1.6203 BFGS: 16 16:55:07 -120.656153 1.1775 BFGS: 17 16:55:07 -120.862997 0.9726 BFGS: 18 16:55:07 -121.001788 0.7262 BFGS: 19 16:55:07 -121.075132 0.5764 BFGS: 20 16:55:07 -121.119055 0.5597 BFGS: 21 16:55:07 -121.220712 0.5119 BFGS: 22 16:55:07 -121.267160 0.4826 BFGS: 23 16:55:08 -121.324871 0.5210 BFGS: 24 16:55:08 -121.370075 0.6645 BFGS: 25 16:55:08 -121.408413 0.7973 BFGS: 26 16:55:08 -121.444291 0.8845 BFGS: 27 16:55:08 -121.480884 0.9353 BFGS: 28 16:55:08 -121.518436 0.9635 BFGS: 29 16:55:08 -121.556600 0.9779 BFGS: 30 16:55:08 -121.595086 0.9839 BFGS: 31 16:55:08 -121.633730 0.9847 BFGS: 32 16:55:08 -121.672462 0.9822 BFGS: 33 16:55:08 -121.711270 0.9776 BFGS: 34 16:55:08 -121.750166 0.9716 BFGS: 35 16:55:08 -121.789212 0.9647 BFGS: 36 16:55:08 -121.828408 0.9573 BFGS: 37 16:55:08 -121.867773 0.9494 BFGS: 38 16:55:08 -121.907326 0.9411 BFGS: 39 16:55:08 -121.947083 0.9327 BFGS: 40 16:55:08 -121.987056 0.9240 BFGS: 41 16:55:08 -122.027256 0.9150 BFGS: 42 16:55:08 -122.067687 0.9059 BFGS: 43 16:55:08 -122.108352 0.8966 BFGS: 44 16:55:09 -122.149251 0.8871 BFGS: 45 16:55:09 -122.190384 0.8773 BFGS: 46 16:55:09 -122.231748 0.8674 BFGS: 47 16:55:09 -122.273337 0.8572 BFGS: 48 16:55:09 -122.315148 0.8469 BFGS: 49 16:55:09 -122.357173 0.8363 BFGS: 50 16:55:09 -122.399407 0.8256 BFGS: 51 16:55:09 -122.441842 0.8147 BFGS: 52 16:55:09 -122.484470 0.8036 BFGS: 53 16:55:09 -122.527284 0.7924 BFGS: 54 16:55:09 -122.570278 0.7811 BFGS: 55 16:55:09 -122.613445 0.7697 BFGS: 56 16:55:09 -122.656781 0.7582 BFGS: 57 16:55:09 -122.700281 0.7467 BFGS: 58 16:55:09 -122.743939 0.7351 BFGS: 59 16:55:09 -122.787748 0.7235 BFGS: 60 16:55:09 -122.831702 0.7119 BFGS: 61 16:55:09 -122.875797 0.7004 BFGS: 62 16:55:09 -122.920025 0.6889 BFGS: 63 16:55:09 -122.964384 0.6774 BFGS: 64 16:55:09 -123.008869 0.6661 BFGS: 65 16:55:09 -123.053473 0.6596 BFGS: 66 16:55:09 -123.098194 0.6707 BFGS: 67 16:55:09 -123.143025 0.6816 BFGS: 68 16:55:09 -123.187961 0.6922 BFGS: 69 16:55:09 -123.232998 0.7025 BFGS: 70 16:55:09 -123.278130 0.7126 BFGS: 71 16:55:09 -123.323289 0.7223 BFGS: 72 16:55:09 -123.368802 0.7324 BFGS: 73 16:55:09 -123.414719 0.7425 BFGS: 74 16:55:09 -123.460490 0.7520 BFGS: 75 16:55:09 -123.506011 0.7606 BFGS: 76 16:55:09 -123.551301 0.7685 BFGS: 77 16:55:09 -123.596422 0.7759 BFGS: 78 16:55:09 -123.641422 0.7829 BFGS: 79 16:55:09 -123.686335 0.7897 BFGS: 80 16:55:09 -123.731181 0.7963 BFGS: 81 16:55:09 -123.775976 0.8029 BFGS: 82 16:55:09 -123.820727 0.8094 BFGS: 83 16:55:09 -123.865435 0.8158 BFGS: 84 16:55:09 -123.910095 0.8221 BFGS: 85 16:55:09 -123.954691 0.8282 BFGS: 86 16:55:09 -123.999215 0.8341 BFGS: 87 16:55:09 -124.043649 0.8398 BFGS: 88 16:55:09 -124.087979 0.8452 BFGS: 89 16:55:09 -124.132203 0.8503 BFGS: 90 16:55:09 -124.176318 0.8550 BFGS: 91 16:55:09 -124.220319 0.8593 BFGS: 92 16:55:09 -124.264207 0.8632 BFGS: 93 16:55:09 -124.307985 0.8667 BFGS: 94 16:55:09 -124.351651 0.8697 BFGS: 95 16:55:10 -124.395200 0.8721 BFGS: 96 16:55:10 -124.438624 0.8741 BFGS: 97 16:55:10 -124.481912 0.8755 BFGS: 98 16:55:10 -124.525051 0.8763 BFGS: 99 16:55:10 -124.568025 0.8764 BFGS: 100 16:55:10 -124.610818 0.8759 BFGS: 101 16:55:10 -124.653407 0.8746 BFGS: 102 16:55:10 -124.695768 0.8726 BFGS: 103 16:55:10 -124.737875 0.8698 BFGS: 104 16:55:10 -124.779698 0.8662 BFGS: 105 16:55:10 -124.821208 0.8618 BFGS: 106 16:55:10 -124.862371 0.8563 BFGS: 107 16:55:10 -124.903150 0.8500 BFGS: 108 16:55:10 -124.943505 0.8426 BFGS: 109 16:55:10 -124.983394 0.8342 BFGS: 110 16:55:10 -125.022772 0.8246 BFGS: 111 16:55:10 -125.061586 0.8139 BFGS: 112 16:55:10 -125.099784 0.8019 BFGS: 113 16:55:10 -125.137309 0.7886 BFGS: 114 16:55:10 -125.174101 0.7740 BFGS: 115 16:55:10 -125.210101 0.7580 BFGS: 116 16:55:11 -125.245244 0.7404 BFGS: 117 16:55:11 -125.279466 0.7214 BFGS: 118 16:55:11 -125.312705 0.7006 BFGS: 119 16:55:11 -125.344896 0.6781 BFGS: 120 16:55:11 -125.375977 0.6538 BFGS: 121 16:55:11 -125.405887 0.6276 BFGS: 122 16:55:11 -125.434566 0.5993 BFGS: 123 16:55:11 -125.461964 0.5688 BFGS: 124 16:55:11 -125.488036 0.5359 BFGS: 125 16:55:11 -125.512754 0.5005 BFGS: 126 16:55:11 -125.536093 0.5019 BFGS: 127 16:55:11 -125.558016 0.5127 BFGS: 128 16:55:11 -125.578980 0.5258 BFGS: 129 16:55:11 -125.598632 0.5406 BFGS: 130 16:55:11 -125.617554 0.5568 BFGS: 131 16:55:11 -125.636541 0.5738 BFGS: 132 16:55:11 -125.656964 0.5909 BFGS: 133 16:55:11 -125.681160 0.6059 BFGS: 134 16:55:11 -125.707325 0.6113 BFGS: 135 16:55:11 -125.736320 0.6056 BFGS: 136 16:55:11 -125.764881 0.5914 BFGS: 137 16:55:11 -125.791171 0.5726 BFGS: 138 16:55:11 -125.815752 0.5508 BFGS: 139 16:55:11 -125.838877 0.5266 BFGS: 140 16:55:11 -125.860638 0.5004 BFGS: 141 16:55:11 -125.881056 0.4723 BFGS: 142 16:55:11 -125.900121 0.4425 BFGS: 143 16:55:11 -125.917812 0.4110 BFGS: 144 16:55:11 -125.934109 0.3779 BFGS: 145 16:55:11 -125.948995 0.3430 BFGS: 146 16:55:11 -125.962460 0.3065 BFGS: 147 16:55:11 -125.974500 0.2682 BFGS: 148 16:55:11 -125.985123 0.2412 BFGS: 149 16:55:11 -125.994346 0.2210 BFGS: 150 16:55:11 -126.002210 0.1974 BFGS: 151 16:55:11 -126.008797 0.1693 BFGS: 152 16:55:12 -126.014281 0.1346 BFGS: 153 16:55:12 -126.019119 0.1280 BFGS: 154 16:55:12 -126.022823 0.1090 BFGS: 155 16:55:12 -126.027924 0.1063 BFGS: 156 16:55:12 -126.030339 0.1127 BFGS: 157 16:55:12 -126.031245 0.1023 BFGS: 158 16:55:12 -126.031812 0.0900 BFGS: 159 16:55:12 -126.032999 0.0650 BFGS: 160 16:55:12 -126.034898 0.0412 BFGS: 161 16:55:12 -126.036925 0.0426 BFGS: 162 16:55:12 -126.037926 0.0278 BFGS: 163 16:55:12 -126.038130 0.0151 BFGS: 164 16:55:12 -126.038160 0.0106 BFGS: 165 16:55:12 -126.038173 0.0082 BFGS: 166 16:55:12 -126.038182 0.0067 BFGS: 167 16:55:12 -126.038187 0.0062 BFGS: 168 16:55:12 -126.038194 0.0058 BFGS: 169 16:55:12 -126.038204 0.0052 BFGS: 170 16:55:12 -126.038221 0.0074 BFGS: 171 16:55:12 -126.038241 0.0084 BFGS: 172 16:55:12 -126.038257 0.0072 BFGS: 173 16:55:12 -126.038268 0.0047 BFGS: 174 16:55:12 -126.038274 0.0027 BFGS: 175 16:55:12 -126.038278 0.0019 BFGS: 176 16:55:12 -126.038279 0.0012 BFGS: 177 16:55:12 -126.038280 0.0005 BFGS: 178 16:55:12 -126.038280 0.0002 BFGS: 179 16:55:12 -126.038280 0.0001 BFGS: 180 16:55:12 -126.038280 0.0000 BFGS: 181 16:55:12 -126.038280 0.0000 BFGS: 182 16:55:12 -126.038280 0.0000 BFGS: 183 16:55:12 -126.038280 0.0000 BFGS: 184 16:55:12 -126.038280 0.0000 BFGS: 185 16:55:12 -126.038280 0.0000 BFGS: 186 16:55:13 -126.038280 0.0000 BFGS: 187 16:55:13 -126.038280 0.0000 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