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 13:39:22 -53.356842 3.5902 BFGS: 1 13:39:22 -54.444437 3.4376 BFGS: 2 13:39:22 -55.539662 3.2507 BFGS: 3 13:39:22 -56.612699 3.0261 BFGS: 4 13:39:22 -57.623492 2.7791 BFGS: 5 13:39:22 -58.527320 2.4653 BFGS: 6 13:39:22 -59.284159 2.1417 BFGS: 7 13:39:22 -59.869019 1.8097 BFGS: 8 13:39:22 -60.280229 1.4931 BFGS: 9 13:39:22 -60.543180 1.2167 BFGS: 10 13:39:22 -60.705366 0.9985 BFGS: 11 13:39:22 -60.820128 0.8429 BFGS: 12 13:39:22 -60.923801 0.8157 BFGS: 13 13:39:22 -61.028953 0.8635 BFGS: 14 13:39:22 -61.136013 0.8545 BFGS: 15 13:39:22 -61.241262 0.8097 BFGS: 16 13:39:22 -61.339997 0.7388 BFGS: 17 13:39:22 -61.428703 0.6601 BFGS: 18 13:39:22 -61.507410 0.6332 BFGS: 19 13:39:22 -61.582793 0.6783 BFGS: 20 13:39:22 -61.664724 0.7565 BFGS: 21 13:39:22 -61.752245 0.7616 BFGS: 22 13:39:22 -61.836820 0.7891 BFGS: 23 13:39:22 -61.914934 0.8419 BFGS: 24 13:39:22 -61.987513 0.8733 BFGS: 25 13:39:22 -62.056128 0.8905 BFGS: 26 13:39:22 -62.121875 0.8971 BFGS: 27 13:39:22 -62.185448 0.8956 BFGS: 28 13:39:22 -62.247264 0.8874 BFGS: 29 13:39:22 -62.307557 0.8733 BFGS: 30 13:39:22 -62.366427 0.8538 BFGS: 31 13:39:22 -62.423876 0.8290 BFGS: 32 13:39:22 -62.479821 0.7987 BFGS: 33 13:39:22 -62.534217 0.7650 BFGS: 34 13:39:22 -62.586635 0.7229 BFGS: 35 13:39:22 -62.637227 0.6733 BFGS: 36 13:39:22 -62.685478 0.6177 BFGS: 37 13:39:22 -62.731167 0.5553 BFGS: 38 13:39:22 -62.774133 0.4858 BFGS: 39 13:39:22 -62.814226 0.4644 BFGS: 40 13:39:22 -62.851393 0.4602 BFGS: 41 13:39:22 -62.885758 0.4787 BFGS: 42 13:39:22 -62.917799 0.4828 BFGS: 43 13:39:22 -62.948859 0.4592 BFGS: 44 13:39:22 -62.976916 0.3841 BFGS: 45 13:39:22 -63.001112 0.3962 BFGS: 46 13:39:22 -63.025887 0.3685 BFGS: 47 13:39:22 -63.043459 0.2726 BFGS: 48 13:39:22 -63.058888 0.2709 BFGS: 49 13:39:22 -63.076200 0.3575 BFGS: 50 13:39:22 -63.096536 0.3946 BFGS: 51 13:39:22 -63.118873 0.3605 BFGS: 52 13:39:22 -63.144052 0.2892 BFGS: 53 13:39:22 -63.176133 0.3023 BFGS: 54 13:39:22 -63.202829 0.2646 BFGS: 55 13:39:22 -63.220106 0.2738 BFGS: 56 13:39:22 -63.228163 0.3521 BFGS: 57 13:39:22 -63.239985 0.4130 BFGS: 58 13:39:22 -63.255195 0.4362 BFGS: 59 13:39:22 -63.270145 0.4083 BFGS: 60 13:39:22 -63.282603 0.3436 BFGS: 61 13:39:22 -63.293759 0.2700 BFGS: 62 13:39:22 -63.306574 0.2631 BFGS: 63 13:39:22 -63.323376 0.2784 BFGS: 64 13:39:22 -63.345047 0.2892 BFGS: 65 13:39:23 -63.371735 0.3009 BFGS: 66 13:39:23 -63.403009 0.3166 BFGS: 67 13:39:23 -63.430757 0.3390 BFGS: 68 13:39:23 -63.458814 0.2326 BFGS: 69 13:39:23 -63.478180 0.1494 BFGS: 70 13:39:23 -63.485005 0.0937 BFGS: 71 13:39:23 -63.488596 0.0481 BFGS: 72 13:39:23 -63.490208 0.0389 BFGS: 73 13:39:23 -63.490507 0.0196 BFGS: 74 13:39:23 -63.490582 0.0056 BFGS: 75 13:39:23 -63.490587 0.0045 BFGS: 76 13:39:23 -63.490591 0.0035 BFGS: 77 13:39:23 -63.490594 0.0022 BFGS: 78 13:39:23 -63.490596 0.0014 BFGS: 79 13:39:23 -63.490596 0.0015 BFGS: 80 13:39:23 -63.490596 0.0015 BFGS: 81 13:39:23 -63.490596 0.0015 BFGS: 82 13:39:23 -63.490597 0.0013 BFGS: 83 13:39:23 -63.490597 0.0010 BFGS: 84 13:39:23 -63.490598 0.0006 BFGS: 85 13:39:23 -63.490598 0.0001 BFGS: 86 13:39:23 -63.490598 0.0000 BFGS: 87 13:39:23 -63.490598 0.0000 BFGS: 88 13:39:23 -63.490598 0.0000 BFGS: 89 13:39:23 -63.490598 0.0000 Minimization converged after 89 steps. Maximum force component: 1.6990484065829183e-09 eV/Angstrom Maximum stress component: 1.1223627687647034e-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([[10.07397591952767, 1.615848763850872e-35, 0.0], [5.487362628373038e-36, 3.1111654067463674, 0.0], [0.0, 0.0, 3.942165652223346]]) forces = [[-3.18063675e-10 -3.06784595e-31 1.43526216e-11] [ 3.18063675e-10 1.22713838e-30 1.43526216e-11] [ 3.18063675e-10 3.06784595e-31 -1.43526216e-11] [-3.18063675e-10 6.13569190e-31 -1.43526216e-11] [-3.05773445e-10 -4.90455453e-46 -8.40833069e-10] [ 3.05773445e-10 4.90455453e-46 -8.40833069e-10] [ 3.05773445e-10 4.90455453e-46 8.40833069e-10] [-3.05773445e-10 -4.90455453e-46 8.40833069e-10] [ 1.69904841e-09 1.53392297e-31 4.64765755e-10] [-1.69904841e-09 -6.13569190e-31 4.64765755e-10] [-1.69904841e-09 -3.06784595e-31 -4.64765755e-10] [ 1.69904841e-09 6.13569190e-31 -4.64765755e-10]] stress = [ 3.42952956e-11 -1.12236277e-10 1.50658651e-11 0.00000000e+00 0.00000000e+00 -7.93695244e-47] energy per atom = -5.290883152979088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0