element(s): ['C', 'Fe'] AFLOW prototype label: AB3_hP8_182_c_g Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.998', '0.90814326', '0.31261232'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.31261232 0. 0. ]] spacegroup = 182 cell = [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]] ========================================= Step Time Energy fmax BFGS: 0 16:53:27 -52.713176 7.722974 BFGS: 1 16:53:27 -53.789003 6.987287 BFGS: 2 16:53:27 -54.712682 6.323778 BFGS: 3 16:53:27 -55.521755 5.711131 BFGS: 4 16:53:27 -56.233493 5.139252 BFGS: 5 16:53:27 -56.858396 4.602559 BFGS: 6 16:53:27 -57.404255 4.097417 BFGS: 7 16:53:27 -57.877558 3.621228 BFGS: 8 16:53:27 -58.284027 3.171978 BFGS: 9 16:53:27 -58.628861 2.748021 BFGS: 10 16:53:27 -58.916860 2.347966 BFGS: 11 16:53:27 -59.152512 1.970626 BFGS: 12 16:53:27 -59.340056 1.615000 BFGS: 13 16:53:28 -59.483558 1.280293 BFGS: 14 16:53:28 -59.586986 0.965991 BFGS: 15 16:53:28 -59.654353 0.672068 BFGS: 16 16:53:28 -59.690016 0.399664 BFGS: 17 16:53:28 -59.699764 0.196270 BFGS: 18 16:53:28 -59.701190 0.169135 BFGS: 19 16:53:28 -59.709578 0.197291 BFGS: 20 16:53:28 -59.716882 0.155379 BFGS: 21 16:53:28 -59.721723 0.089755 BFGS: 22 16:53:28 -59.723383 0.070442 BFGS: 23 16:53:28 -59.723873 0.041056 BFGS: 24 16:53:28 -59.724079 0.017792 BFGS: 25 16:53:28 -59.724150 0.007098 BFGS: 26 16:53:28 -59.724157 0.001049 BFGS: 27 16:53:28 -59.724158 0.000119 BFGS: 28 16:53:28 -59.724158 0.000006 BFGS: 29 16:53:28 -59.724158 0.000000 BFGS: 30 16:53:28 -59.724158 0.000000 BFGS: 31 16:53:28 -59.724158 0.000000 Minimization converged after 31 steps. Maximum force component: 1.1745964821396574e-09 eV/Angstrom Maximum stress component: 5.6316653786051305e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [3.14331795e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 3.14331802e-01 1.86742187e-32] [6.85668198e-01 6.85668205e-01 0.00000000e+00] [6.85668198e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 6.85668205e-01 5.00000000e-01] [3.14331795e-01 3.14331802e-01 5.00000000e-01]] cellpar = Cell([[5.367662796479629, 1.2464538566539341e-17, -8.569949450665122e-38], [-2.6838313982398145, 4.648532340699977, 1.7214258652150164e-37], [8.634427224468878e-37, 5.552363060878118e-36, 5.092461721058217]]) forces = [[-3.40568104e-67 -2.19002108e-66 -2.00862198e-30] [ 7.05723222e-31 -6.11174238e-31 -1.00431099e-30] [-1.17459648e-09 -2.72755549e-27 -5.02155495e-31] [ 5.87298241e-10 -1.01723039e-09 2.72000893e-31] [ 5.87298241e-10 1.01723039e-09 6.69540661e-31] [ 1.17459648e-09 2.72751729e-27 -1.25538874e-31] [-5.87298241e-10 1.01723039e-09 -1.00431099e-30] [-5.87298241e-10 -1.01723039e-09 5.02155495e-31]] stress = [ 5.63166538e-11 5.63166538e-11 -3.51914746e-11 -2.08274846e-33 1.20247538e-33 2.03337917e-26] energy per atom = -7.465519697566938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0