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 13:37:19 -78.287357 10.3556 BFGS: 1 13:37:19 -80.003660 9.6917 BFGS: 2 13:37:19 -81.424036 9.1017 BFGS: 3 13:37:19 -82.689785 8.5497 BFGS: 4 13:37:19 -83.838852 8.0253 BFGS: 5 13:37:19 -84.889334 7.5239 BFGS: 6 13:37:19 -85.852617 7.0430 BFGS: 7 13:37:19 -86.736940 6.5810 BFGS: 8 13:37:19 -87.548732 6.1367 BFGS: 9 13:37:19 -88.293257 5.7092 BFGS: 10 13:37:19 -88.974977 5.2976 BFGS: 11 13:37:19 -89.597769 4.9015 BFGS: 12 13:37:19 -90.165077 4.5200 BFGS: 13 13:37:19 -90.680008 4.1528 BFGS: 14 13:37:19 -91.145405 3.7993 BFGS: 15 13:37:19 -91.563899 3.4589 BFGS: 16 13:37:19 -91.937946 3.1314 BFGS: 17 13:37:19 -92.269863 2.8163 BFGS: 18 13:37:19 -92.561841 2.5131 BFGS: 19 13:37:19 -92.815968 2.2211 BFGS: 20 13:37:19 -93.034241 1.9401 BFGS: 21 13:37:19 -93.218595 1.6700 BFGS: 22 13:37:19 -93.370963 1.4124 BFGS: 23 13:37:19 -93.493352 1.1678 BFGS: 24 13:37:19 -93.587573 0.9312 BFGS: 25 13:37:19 -93.655598 0.7054 BFGS: 26 13:37:19 -93.699564 0.4912 BFGS: 27 13:37:19 -93.722049 0.2898 BFGS: 28 13:37:19 -93.727378 0.1621 BFGS: 29 13:37:19 -93.728837 0.1714 BFGS: 30 13:37:19 -93.736854 0.1998 BFGS: 31 13:37:19 -93.743883 0.1706 BFGS: 32 13:37:19 -93.748647 0.0949 BFGS: 33 13:37:19 -93.750420 0.0679 BFGS: 34 13:37:19 -93.751598 0.0668 BFGS: 35 13:37:19 -93.753153 0.0791 BFGS: 36 13:37:19 -93.754796 0.0658 BFGS: 37 13:37:19 -93.755706 0.0293 BFGS: 38 13:37:19 -93.755932 0.0164 BFGS: 39 13:37:19 -93.755987 0.0141 BFGS: 40 13:37:19 -93.756029 0.0136 BFGS: 41 13:37:19 -93.756059 0.0099 BFGS: 42 13:37:19 -93.756073 0.0069 BFGS: 43 13:37:19 -93.756080 0.0078 BFGS: 44 13:37:19 -93.756085 0.0079 BFGS: 45 13:37:19 -93.756091 0.0067 BFGS: 46 13:37:19 -93.756095 0.0050 BFGS: 47 13:37:19 -93.756099 0.0041 BFGS: 48 13:37:19 -93.756102 0.0038 BFGS: 49 13:37:19 -93.756105 0.0029 BFGS: 50 13:37:19 -93.756107 0.0030 BFGS: 51 13:37:19 -93.756108 0.0027 BFGS: 52 13:37:19 -93.756109 0.0016 BFGS: 53 13:37:19 -93.756110 0.0011 BFGS: 54 13:37:19 -93.756111 0.0007 BFGS: 55 13:37:19 -93.756111 0.0005 BFGS: 56 13:37:19 -93.756111 0.0002 BFGS: 57 13:37:19 -93.756111 0.0001 BFGS: 58 13:37:19 -93.756111 0.0000 BFGS: 59 13:37:19 -93.756111 0.0000 BFGS: 60 13:37:19 -93.756111 0.0000 BFGS: 61 13:37:19 -93.756111 0.0000 BFGS: 62 13:37:19 -93.756111 0.0000 BFGS: 63 13:37:19 -93.756111 0.0000 BFGS: 64 13:37:19 -93.756111 0.0000 BFGS: 65 13:37:19 -93.756111 0.0000 BFGS: 66 13:37:19 -93.756111 0.0000 BFGS: 67 13:37:19 -93.756111 0.0000 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