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_001 ==== 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 11:23:08 -52.713176 7.722974 BFGS: 1 11:23:08 -53.789003 6.987287 BFGS: 2 11:23:08 -54.712682 6.323778 BFGS: 3 11:23:08 -55.521755 5.711131 BFGS: 4 11:23:08 -56.233493 5.139252 BFGS: 5 11:23:08 -56.858396 4.602559 BFGS: 6 11:23:08 -57.404255 4.097417 BFGS: 7 11:23:08 -57.877558 3.621228 BFGS: 8 11:23:08 -58.284027 3.171978 BFGS: 9 11:23:08 -58.628861 2.748021 BFGS: 10 11:23:08 -58.916860 2.347966 BFGS: 11 11:23:08 -59.152512 1.970626 BFGS: 12 11:23:09 -59.340056 1.615000 BFGS: 13 11:23:09 -59.483558 1.280293 BFGS: 14 11:23:09 -59.586986 0.965991 BFGS: 15 11:23:09 -59.654353 0.672068 BFGS: 16 11:23:09 -59.690016 0.399664 BFGS: 17 11:23:09 -59.699764 0.196270 BFGS: 18 11:23:09 -59.701190 0.169135 BFGS: 19 11:23:09 -59.709578 0.197291 BFGS: 20 11:23:09 -59.716882 0.155379 BFGS: 21 11:23:09 -59.721723 0.089755 BFGS: 22 11:23:09 -59.723383 0.070442 BFGS: 23 11:23:09 -59.723873 0.041056 BFGS: 24 11:23:09 -59.724079 0.017792 BFGS: 25 11:23:09 -59.724150 0.007098 BFGS: 26 11:23:09 -59.724157 0.001049 BFGS: 27 11:23:09 -59.724158 0.000119 BFGS: 28 11:23:09 -59.724158 0.000006 BFGS: 29 11:23:09 -59.724158 0.000000 BFGS: 30 11:23:09 -59.724158 0.000000 BFGS: 31 11:23:09 -59.724158 0.000000 Minimization converged after 31 steps. Maximum force component: 1.1745950966084943e-09 eV/Angstrom Maximum stress component: 5.631680669025435e-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 1.02823317e-32] [9.99999997e-01 3.14331802e-01 0.00000000e+00] [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, 1.7671981083047385e-18, 3.341964454311557e-36], [-2.6838313982398145, 4.648532340699977, 4.739836128106281e-36], [-6.3139278912402e-36, -2.471326444991018e-36, 5.092461721058217]]) forces = [[-7.05723222e-31 6.11174238e-31 3.34770330e-31] [-5.29292417e-31 3.05587119e-31 7.95079534e-31] [-1.17459510e-09 -3.86674289e-28 1.67385165e-31] [ 5.87297548e-10 -1.01722919e-09 -1.03720902e-45] [ 5.87297548e-10 1.01722919e-09 5.02155495e-31] [ 1.17459510e-09 3.86254107e-28 2.51077748e-31] [-5.87297548e-10 1.01722919e-09 2.09231456e-31] [-5.87297548e-10 -1.01722919e-09 -1.67385165e-31]] stress = [ 5.63168067e-11 5.63168067e-11 -3.51913340e-11 8.67811856e-35 1.50309423e-34 3.66465423e-26] energy per atom = -7.46551969756694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0