element(s): ['C', 'Fe'] 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: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 19:51:45 -78.287357 10.355592 BFGS: 1 19:51:45 -80.003660 9.691709 BFGS: 2 19:51:45 -81.424036 9.101683 BFGS: 3 19:51:45 -82.689785 8.549674 BFGS: 4 19:51:45 -83.838852 8.025284 BFGS: 5 19:51:45 -84.889334 7.523910 BFGS: 6 19:51:45 -85.852617 7.043021 BFGS: 7 19:51:45 -86.736940 6.581002 BFGS: 8 19:51:45 -87.548732 6.136685 BFGS: 9 19:51:45 -88.293257 5.709154 BFGS: 10 19:51:45 -88.974977 5.297639 BFGS: 11 19:51:45 -89.597769 4.901469 BFGS: 12 19:51:45 -90.165077 4.520043 BFGS: 13 19:51:45 -90.680008 4.152811 BFGS: 14 19:51:45 -91.145405 3.799268 BFGS: 15 19:51:45 -91.563899 3.458945 BFGS: 16 19:51:45 -91.937946 3.131409 BFGS: 17 19:51:45 -92.269863 2.816255 BFGS: 18 19:51:45 -92.561841 2.513053 BFGS: 19 19:51:45 -92.815968 2.221146 BFGS: 20 19:51:46 -93.034241 1.940073 BFGS: 21 19:51:46 -93.218595 1.670018 BFGS: 22 19:51:46 -93.370963 1.412419 BFGS: 23 19:51:46 -93.493352 1.167821 BFGS: 24 19:51:46 -93.587573 0.931168 BFGS: 25 19:51:46 -93.655598 0.705407 BFGS: 26 19:51:46 -93.699564 0.491198 BFGS: 27 19:51:46 -93.722049 0.289823 BFGS: 28 19:51:46 -93.727378 0.162108 BFGS: 29 19:51:46 -93.728837 0.171428 BFGS: 30 19:51:46 -93.736854 0.199805 BFGS: 31 19:51:46 -93.743883 0.170616 BFGS: 32 19:51:46 -93.748647 0.094934 BFGS: 33 19:51:46 -93.750420 0.067917 BFGS: 34 19:51:46 -93.751598 0.066754 BFGS: 35 19:51:46 -93.753153 0.079146 BFGS: 36 19:51:46 -93.754796 0.065777 BFGS: 37 19:51:46 -93.755706 0.029330 BFGS: 38 19:51:46 -93.755932 0.016389 BFGS: 39 19:51:46 -93.755987 0.014055 BFGS: 40 19:51:46 -93.756029 0.013640 BFGS: 41 19:51:46 -93.756059 0.009895 BFGS: 42 19:51:46 -93.756073 0.006925 BFGS: 43 19:51:46 -93.756080 0.007795 BFGS: 44 19:51:46 -93.756085 0.007868 BFGS: 45 19:51:46 -93.756091 0.006665 BFGS: 46 19:51:46 -93.756095 0.005021 BFGS: 47 19:51:46 -93.756099 0.004123 BFGS: 48 19:51:46 -93.756102 0.003825 BFGS: 49 19:51:46 -93.756105 0.002892 BFGS: 50 19:51:46 -93.756107 0.003018 BFGS: 51 19:51:46 -93.756108 0.002700 BFGS: 52 19:51:46 -93.756109 0.001561 BFGS: 53 19:51:46 -93.756110 0.001108 BFGS: 54 19:51:46 -93.756111 0.000747 BFGS: 55 19:51:46 -93.756111 0.000463 BFGS: 56 19:51:47 -93.756111 0.000186 BFGS: 57 19:51:47 -93.756111 0.000055 BFGS: 58 19:51:47 -93.756111 0.000017 BFGS: 59 19:51:47 -93.756111 0.000004 BFGS: 60 19:51:47 -93.756111 0.000001 BFGS: 61 19:51:47 -93.756111 0.000001 BFGS: 62 19:51:47 -93.756111 0.000000 BFGS: 63 19:51:47 -93.756111 0.000000 BFGS: 64 19:51:47 -93.756111 0.000000 BFGS: 65 19:51:47 -93.756111 0.000000 BFGS: 66 19:51:47 -93.756111 0.000000 BFGS: 67 19:51:47 -93.756111 0.000000 Minimization converged after 67 steps. Maximum force component: 4.127135732993892e-09 eV/Angstrom Maximum stress component: 5.4295399008122166e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.79803062 0.25 0.16506931] [0.70196938 0.75 0.66506931] [0.20196938 0.75 0.83493069] [0.29803062 0.25 0.33493069] [0.16271037 0.25 0.05338222] [0.33728963 0.75 0.55338222] [0.83728963 0.75 0.94661778] [0.66271037 0.25 0.44661778] [0.49681407 0.25 0.82846328] [0.00318593 0.75 0.32846328] [0.50318593 0.75 0.17153672] [0.99681407 0.25 0.67153672]] cellpar = Cell([[6.480018393461406, 7.363658239019723e-37, 0.0], [-1.7781590916282912e-36, 3.19946363753833, 0.0], [0.0, 0.0, 7.9110420271018365]]) forces = [[ 7.97525761e-11 -5.52110077e-31 2.76691997e-09] [-7.97525761e-11 4.73237209e-31 2.76691997e-09] [-7.97525761e-11 -9.06279393e-48 -2.76691997e-09] [ 7.97525761e-11 1.57745736e-31 -2.76691997e-09] [ 4.12713573e-09 4.68992759e-46 3.14996079e-09] [-4.12713573e-09 1.57745736e-31 3.14996079e-09] [-4.12713573e-09 3.15491473e-31 -3.14996079e-09] [ 4.12713573e-09 -1.57745736e-31 -3.14996079e-09] [ 1.49719007e-09 1.57745736e-31 -1.06965024e-10] [-1.49719007e-09 -2.36618604e-31 -1.06965024e-10] [-1.49719007e-09 -1.57745736e-31 1.06965024e-10] [ 1.49719007e-09 1.70135258e-46 1.06965024e-10]] stress = [-5.42953990e-11 -5.30688249e-11 -4.03106845e-11 0.00000000e+00 0.00000000e+00 -2.29855406e-47] energy per atom = -7.8130092210442585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0