element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_oC24_63_acg_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0192', '1.7439632', '1.6306383', '0.8336312', '0.66503338', '0.94252422', '0.25221723', '0.086011558'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.8336312 0.25 ] [0.25221723 0.08601156 0.25 ] [0. 0.66503338 0.94252422]] spacegroup = 63 cell = [[5.0192, 0, 0], [0, 8.7533, 0], [0, 0, 8.1845]] ========================================= Step Time Energy fmax BFGS: 0 15:06:18 -133.576031 3.285906 BFGS: 1 15:06:19 -134.583230 3.180220 BFGS: 2 15:06:19 -134.988126 3.069347 BFGS: 3 15:06:19 -135.361904 2.950876 BFGS: 4 15:06:19 -135.726608 2.829377 BFGS: 5 15:06:19 -136.082768 2.706912 BFGS: 6 15:06:19 -136.428547 2.584634 BFGS: 7 15:06:19 -136.762131 2.463252 BFGS: 8 15:06:19 -137.082177 2.343211 BFGS: 9 15:06:19 -137.387818 2.224785 BFGS: 10 15:06:19 -137.678567 2.108136 BFGS: 11 15:06:19 -137.954203 1.993359 BFGS: 12 15:06:19 -138.214681 1.880503 BFGS: 13 15:06:19 -138.460077 1.769588 BFGS: 14 15:06:19 -138.690538 1.660619 BFGS: 15 15:06:19 -138.906255 1.553587 BFGS: 16 15:06:19 -139.107449 1.448480 BFGS: 17 15:06:19 -139.294357 1.345279 BFGS: 18 15:06:20 -139.467226 1.243964 BFGS: 19 15:06:20 -139.626306 1.144514 BFGS: 20 15:06:20 -139.771850 1.046907 BFGS: 21 15:06:20 -139.904112 0.951121 BFGS: 22 15:06:20 -140.023344 0.857135 BFGS: 23 15:06:20 -140.129798 0.764929 BFGS: 24 15:06:20 -140.223724 0.674482 BFGS: 25 15:06:20 -140.305371 0.585778 BFGS: 26 15:06:20 -140.374987 0.498802 BFGS: 27 15:06:20 -140.432820 0.413542 BFGS: 28 15:06:20 -140.479120 0.329993 BFGS: 29 15:06:20 -140.514139 0.248159 BFGS: 30 15:06:20 -140.538139 0.168066 BFGS: 31 15:06:20 -140.551405 0.089798 BFGS: 32 15:06:20 -140.554532 0.031270 BFGS: 33 15:06:20 -140.554568 0.031657 BFGS: 34 15:06:20 -140.554923 0.030262 BFGS: 35 15:06:21 -140.555240 0.045664 BFGS: 36 15:06:21 -140.555766 0.066646 BFGS: 37 15:06:21 -140.556339 0.069605 BFGS: 38 15:06:21 -140.556938 0.048153 BFGS: 39 15:06:21 -140.557278 0.018317 BFGS: 40 15:06:21 -140.557382 0.010886 BFGS: 41 15:06:21 -140.557413 0.009718 BFGS: 42 15:06:21 -140.557448 0.011807 BFGS: 43 15:06:21 -140.557526 0.013947 BFGS: 44 15:06:21 -140.557668 0.014178 BFGS: 45 15:06:21 -140.557858 0.010661 BFGS: 46 15:06:21 -140.557995 0.011075 BFGS: 47 15:06:21 -140.558046 0.009253 BFGS: 48 15:06:21 -140.558067 0.006631 BFGS: 49 15:06:21 -140.558090 0.006815 BFGS: 50 15:06:21 -140.558128 0.011087 BFGS: 51 15:06:21 -140.558187 0.015674 BFGS: 52 15:06:22 -140.558269 0.018166 BFGS: 53 15:06:22 -140.558361 0.015591 BFGS: 54 15:06:22 -140.558434 0.008101 BFGS: 55 15:06:22 -140.558470 0.006617 BFGS: 56 15:06:22 -140.558482 0.005332 BFGS: 57 15:06:22 -140.558490 0.005325 BFGS: 58 15:06:22 -140.558509 0.006604 BFGS: 59 15:06:22 -140.558557 0.008923 BFGS: 60 15:06:22 -140.558721 0.016090 BFGS: 61 15:06:22 -140.559432 0.056341 BFGS: 62 15:06:22 -140.559575 0.112627 BFGS: 63 15:06:22 -140.561740 0.090855 BFGS: 64 15:06:22 -140.567876 0.083363 BFGS: 65 15:06:22 -140.576042 0.087934 BFGS: 66 15:06:22 -140.583387 0.056415 BFGS: 67 15:06:22 -140.584407 0.044121 BFGS: 68 15:06:22 -140.584487 0.042594 BFGS: 69 15:06:22 -140.584615 0.043245 BFGS: 70 15:06:22 -140.584865 0.043924 BFGS: 71 15:06:22 -140.587628 0.042569 BFGS: 72 15:06:23 -140.589473 0.030014 BFGS: 73 15:06:23 -140.590821 0.015094 BFGS: 74 15:06:23 -140.591091 0.003618 BFGS: 75 15:06:23 -140.591104 0.000223 BFGS: 76 15:06:23 -140.591104 0.000043 BFGS: 77 15:06:23 -140.591104 0.000013 BFGS: 78 15:06:23 -140.591104 0.000004 BFGS: 79 15:06:23 -140.591104 0.000000 BFGS: 80 15:06:23 -140.591104 0.000000 BFGS: 81 15:06:23 -140.591104 0.000000 BFGS: 82 15:06:23 -140.591104 0.000000 Minimization converged after 82 steps. Maximum force component: 3.494971952191635e-09 eV/Angstrom Maximum stress component: 5.371895376168412e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.32871938e-36 8.27409963e-01 2.50000000e-01] [4.46687853e-36 1.72590037e-01 7.50000000e-01] [5.00000000e-01 3.27409963e-01 2.50000000e-01] [5.00000000e-01 6.72590037e-01 7.50000000e-01] [2.60055679e-01 8.11079667e-02 2.50000000e-01] [7.39944321e-01 9.18892033e-01 7.50000000e-01] [7.39944321e-01 8.11079667e-02 2.50000000e-01] [2.60055679e-01 9.18892033e-01 7.50000000e-01] [7.60055679e-01 5.81107967e-01 2.50000000e-01] [2.39944321e-01 4.18892033e-01 7.50000000e-01] [2.39944321e-01 5.81107967e-01 2.50000000e-01] [7.60055679e-01 4.18892033e-01 7.50000000e-01] [6.44136448e-36 6.43317307e-01 9.35748942e-01] [7.63552464e-36 3.56682693e-01 4.35748942e-01] [6.01017405e-37 6.43317307e-01 5.64251058e-01] [0.00000000e+00 3.56682693e-01 6.42510576e-02] [5.00000000e-01 1.43317307e-01 9.35748942e-01] [5.00000000e-01 8.56682693e-01 4.35748942e-01] [5.00000000e-01 1.43317307e-01 5.64251058e-01] [5.00000000e-01 8.56682693e-01 6.42510576e-02]] cellpar = Cell([[5.365550344780845, 1.080005673620172e-36, 0.0], [-3.325030028047572e-36, 9.325873314184133, 0.0], [0.0, 0.0, 8.635236474564671]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.13346963e-32 3.49497195e-09 0.00000000e+00] [-6.61355141e-32 -3.49497195e-09 0.00000000e+00] [-1.24609099e-45 3.49497195e-09 0.00000000e+00] [-1.32271028e-31 -3.49497195e-09 -2.66093768e-32] [-3.11203141e-09 -1.52358261e-09 0.00000000e+00] [ 3.11203141e-09 1.52358261e-09 -2.32832047e-32] [ 3.11203141e-09 -1.52358261e-09 0.00000000e+00] [-3.11203141e-09 1.52358261e-09 2.66093768e-32] [-3.11203141e-09 -1.52358261e-09 0.00000000e+00] [ 3.11203141e-09 1.52358261e-09 -6.31972699e-32] [ 3.11203141e-09 -1.52358261e-09 0.00000000e+00] [-3.11203141e-09 1.52358261e-09 0.00000000e+00] [ 1.55005111e-33 -1.41676686e-10 7.25613979e-11] [-1.24004089e-32 1.41676686e-10 7.25613979e-11] [ 1.86006133e-32 -1.41676686e-10 -7.25613979e-11] [-1.65338785e-32 1.41676686e-10 -7.25613979e-11] [ 5.05131496e-47 -1.41676686e-10 7.25613979e-11] [-8.26693926e-33 1.41676686e-10 7.25613979e-11] [ 1.65338785e-32 -1.41676686e-10 -7.25613979e-11] [-1.65338785e-32 1.41676686e-10 -7.25613979e-11]] stress = [-5.37189538e-11 -1.00935807e-11 5.28661686e-11 0.00000000e+00 0.00000000e+00 -6.15824102e-35] energy per atom = -5.85796265907317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0