element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:55:12 -59.025414 0.372337 BFGS: 1 16:55:12 -59.028970 0.333274 BFGS: 2 16:55:12 -59.044226 0.182090 BFGS: 3 16:55:12 -59.042828 0.349518 BFGS: 4 16:55:12 -59.045176 0.125392 BFGS: 5 16:55:12 -59.045457 0.125286 BFGS: 6 16:55:12 -59.050811 0.222004 BFGS: 7 16:55:12 -59.055646 0.342773 BFGS: 8 16:55:12 -59.060479 0.418871 BFGS: 9 16:55:12 -59.065354 0.468585 BFGS: 10 16:55:12 -59.070244 0.500138 BFGS: 11 16:55:12 -59.075104 0.517832 BFGS: 12 16:55:12 -59.079883 0.524154 BFGS: 13 16:55:12 -59.084529 0.520602 BFGS: 14 16:55:12 -59.088989 0.508044 BFGS: 15 16:55:12 -59.093205 0.486885 BFGS: 16 16:55:12 -59.097118 0.457125 BFGS: 17 16:55:12 -59.100666 0.418358 BFGS: 18 16:55:12 -59.103778 0.369665 BFGS: 19 16:55:12 -59.106374 0.309351 BFGS: 20 16:55:12 -59.108355 0.234175 BFGS: 21 16:55:12 -59.109586 0.136496 BFGS: 22 16:55:12 -59.109893 0.047067 BFGS: 23 16:55:13 -59.109933 0.025075 BFGS: 24 16:55:13 -59.109959 0.000919 BFGS: 25 16:55:13 -59.109959 0.000658 BFGS: 26 16:55:13 -59.109959 0.000660 BFGS: 27 16:55:13 -59.109959 0.001119 BFGS: 28 16:55:13 -59.109960 0.001883 BFGS: 29 16:55:13 -59.109961 0.002497 BFGS: 30 16:55:13 -59.109962 0.002112 BFGS: 31 16:55:13 -59.109962 0.001024 BFGS: 32 16:55:13 -59.109963 0.001000 BFGS: 33 16:55:13 -59.109963 0.000848 BFGS: 34 16:55:13 -59.109963 0.000546 BFGS: 35 16:55:13 -59.109963 0.000251 BFGS: 36 16:55:13 -59.109963 0.000088 BFGS: 37 16:55:13 -59.109963 0.000014 BFGS: 38 16:55:13 -59.109963 0.000002 BFGS: 39 16:55:13 -59.109963 0.000000 BFGS: 40 16:55:13 -59.109963 0.000000 Minimization converged after 40 steps. Maximum force component: 2.5374969892227182e-09 eV/Angstrom Maximum stress component: 5.520313236103012e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16587038e-01 2.50000000e-01] [0.00000000e+00 8.34129619e-02 2.50000000e-01] [8.14312544e-34 9.16587038e-01 7.50000000e-01] [2.71144079e-33 5.83412962e-01 7.50000000e-01] [5.00000000e-01 9.16587038e-01 2.50000000e-01] [5.00000000e-01 5.83412962e-01 2.50000000e-01] [5.00000000e-01 4.16587038e-01 7.50000000e-01] [5.00000000e-01 8.34129619e-02 7.50000000e-01]] cellpar = Cell([[2.45739019265123, 4.111954076604872e-37, 0.0], [-3.330975335512884e-37, 4.246935501979042, 0.0], [0.0, 0.0, 7.363709376523791]]) forces = [[-6.05793454e-32 2.53749699e-09 -1.03937281e-10] [-6.05793454e-32 -2.53749699e-09 -1.03937281e-10] [ 3.02896727e-32 2.53749699e-09 1.03937281e-10] [-1.21158691e-31 -2.53749699e-09 1.03937281e-10] [-6.05793454e-32 2.53749699e-09 -1.03937281e-10] [-6.05793454e-32 -2.53749699e-09 -1.03937281e-10] [-1.99022092e-46 2.53749699e-09 1.03937281e-10] [-1.51448363e-31 -2.53749699e-09 1.03937281e-10]] stress = [-2.75418194e-11 -1.31847702e-11 5.52031324e-11 0.00000000e+00 0.00000000e+00 1.02634165e-48] energy per atom = -7.388745329950532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.