element(s): ['C', 'Nb'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.017', '0.28244531', '0.45461559', '0.37551846', '0.0083189479', '0.045338881', '0.25390772', '0.2039061', '0.76315541'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Nb', 'Nb'] representative atom coordinates = [[0.37551846 0.25 0.00831895] [0.04533888 0.25 0.25390772] [0.2039061 0.25 0.76315541]] spacegroup = 62 cell = [[11.017, 0, 0], [0, 3.1117, 0], [0, 0, 5.0085]] ========================================= Step Time Energy fmax BFGS: 0 14:30:04 -53.356842 3.590239 BFGS: 1 14:30:04 -54.444437 3.437641 BFGS: 2 14:30:04 -55.539662 3.250703 BFGS: 3 14:30:04 -56.612699 3.026097 BFGS: 4 14:30:04 -57.623492 2.779057 BFGS: 5 14:30:04 -58.527320 2.465315 BFGS: 6 14:30:05 -59.284159 2.141719 BFGS: 7 14:30:05 -59.869019 1.809731 BFGS: 8 14:30:05 -60.280229 1.493128 BFGS: 9 14:30:05 -60.543180 1.216651 BFGS: 10 14:30:06 -60.705366 0.998452 BFGS: 11 14:30:06 -60.820128 0.842877 BFGS: 12 14:30:06 -60.923801 0.815696 BFGS: 13 14:30:06 -61.028953 0.863457 BFGS: 14 14:30:07 -61.136013 0.854457 BFGS: 15 14:30:07 -61.241262 0.809738 BFGS: 16 14:30:07 -61.339997 0.738783 BFGS: 17 14:30:07 -61.428703 0.660065 BFGS: 18 14:30:07 -61.507410 0.633239 BFGS: 19 14:30:08 -61.582793 0.678251 BFGS: 20 14:30:08 -61.664724 0.756515 BFGS: 21 14:30:08 -61.752245 0.761556 BFGS: 22 14:30:08 -61.836820 0.789068 BFGS: 23 14:30:08 -61.914934 0.841904 BFGS: 24 14:30:08 -61.987513 0.873279 BFGS: 25 14:30:08 -62.056128 0.890486 BFGS: 26 14:30:09 -62.121875 0.897129 BFGS: 27 14:30:09 -62.185448 0.895596 BFGS: 28 14:30:09 -62.247264 0.887382 BFGS: 29 14:30:09 -62.307557 0.873328 BFGS: 30 14:30:09 -62.366427 0.853839 BFGS: 31 14:30:09 -62.423876 0.829008 BFGS: 32 14:30:09 -62.479821 0.798717 BFGS: 33 14:30:09 -62.534217 0.765034 BFGS: 34 14:30:09 -62.586635 0.722899 BFGS: 35 14:30:09 -62.637227 0.673298 BFGS: 36 14:30:10 -62.685478 0.617680 BFGS: 37 14:30:10 -62.731167 0.555292 BFGS: 38 14:30:10 -62.774133 0.485831 BFGS: 39 14:30:10 -62.814226 0.464427 BFGS: 40 14:30:10 -62.851393 0.460210 BFGS: 41 14:30:10 -62.885758 0.478663 BFGS: 42 14:30:10 -62.917799 0.482770 BFGS: 43 14:30:10 -62.948859 0.459198 BFGS: 44 14:30:10 -62.976916 0.384122 BFGS: 45 14:30:11 -63.001112 0.396171 BFGS: 46 14:30:11 -63.025887 0.368540 BFGS: 47 14:30:11 -63.043459 0.272573 BFGS: 48 14:30:11 -63.058888 0.270902 BFGS: 49 14:30:11 -63.076200 0.357544 BFGS: 50 14:30:11 -63.096536 0.394571 BFGS: 51 14:30:11 -63.118873 0.360539 BFGS: 52 14:30:12 -63.144052 0.289183 BFGS: 53 14:30:12 -63.176133 0.302280 BFGS: 54 14:30:12 -63.202829 0.264564 BFGS: 55 14:30:12 -63.220106 0.273772 BFGS: 56 14:30:12 -63.228163 0.352082 BFGS: 57 14:30:12 -63.239985 0.413035 BFGS: 58 14:30:12 -63.255195 0.436184 BFGS: 59 14:30:12 -63.270145 0.408324 BFGS: 60 14:30:12 -63.282603 0.343594 BFGS: 61 14:30:12 -63.293759 0.270039 BFGS: 62 14:30:12 -63.306574 0.263063 BFGS: 63 14:30:12 -63.323376 0.278387 BFGS: 64 14:30:12 -63.345047 0.289244 BFGS: 65 14:30:12 -63.371735 0.300863 BFGS: 66 14:30:12 -63.403009 0.316632 BFGS: 67 14:30:12 -63.430757 0.338981 BFGS: 68 14:30:12 -63.458814 0.232566 BFGS: 69 14:30:12 -63.478180 0.149387 BFGS: 70 14:30:12 -63.485005 0.093657 BFGS: 71 14:30:12 -63.488596 0.048115 BFGS: 72 14:30:13 -63.490208 0.038900 BFGS: 73 14:30:13 -63.490507 0.019573 BFGS: 74 14:30:13 -63.490582 0.005640 BFGS: 75 14:30:13 -63.490587 0.004462 BFGS: 76 14:30:13 -63.490591 0.003502 BFGS: 77 14:30:13 -63.490594 0.002221 BFGS: 78 14:30:13 -63.490596 0.001366 BFGS: 79 14:30:13 -63.490596 0.001481 BFGS: 80 14:30:13 -63.490596 0.001520 BFGS: 81 14:30:13 -63.490596 0.001490 BFGS: 82 14:30:13 -63.490597 0.001277 BFGS: 83 14:30:13 -63.490597 0.000968 BFGS: 84 14:30:13 -63.490598 0.000571 BFGS: 85 14:30:13 -63.490598 0.000142 BFGS: 86 14:30:13 -63.490598 0.000012 BFGS: 87 14:30:13 -63.490598 0.000001 BFGS: 88 14:30:13 -63.490598 0.000000 BFGS: 89 14:30:13 -63.490598 0.000000 Minimization converged after 89 steps. Maximum force component: 1.6990543568711852e-09 eV/Angstrom Maximum stress component: 1.1223624003514824e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.36791779 0.25 0.10925423] [0.13208221 0.75 0.60925423] [0.63208221 0.75 0.89074577] [0.86791779 0.25 0.39074577] [0.06646132 0.25 0.34105541] [0.43353868 0.75 0.84105541] [0.93353868 0.75 0.65894459] [0.56646132 0.25 0.15894459] [0.19044074 0.25 0.88745773] [0.30955926 0.75 0.38745773] [0.80955926 0.75 0.11254227] [0.69044074 0.25 0.61254227]] cellpar = Cell([[10.073975919527673, 2.0949656301976677e-35, 0.0], [7.192528652206129e-36, 3.1111654067463674, 0.0], [0.0, 0.0, 3.942165652223346]]) forces = [[-3.18068591e-10 -1.53392297e-31 1.43479850e-11] [ 3.18068591e-10 6.61449633e-46 1.43479850e-11] [ 3.18068591e-10 6.61449633e-46 -1.43479850e-11] [-3.18068591e-10 -1.53392297e-31 -1.43479850e-11] [-3.05771130e-10 4.60176892e-31 -8.40829133e-10] [ 3.05771130e-10 -2.30088446e-31 -8.40829133e-10] [ 3.05771130e-10 -4.60176892e-31 8.40829133e-10] [-3.05771130e-10 -6.35876056e-46 8.40829133e-10] [ 1.69905436e-09 3.06784595e-31 4.64767790e-10] [-1.69905436e-09 -1.53392297e-31 4.64767790e-10] [-1.69905436e-09 -3.83480744e-31 -4.64767790e-10] [ 1.69905436e-09 1.53392297e-31 -4.64767790e-10]] stress = [ 3.42954178e-11 -1.12236240e-10 1.50659657e-11 0.00000000e+00 0.00000000e+00 -3.93275100e-34] energy per atom = -5.29088315297909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0