element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 16:47:54 -88.328451 0.600363 BFGS: 1 16:47:54 -88.359111 0.333784 BFGS: 2 16:47:54 -88.370698 0.290843 BFGS: 3 16:47:54 -88.374234 0.265082 BFGS: 4 16:47:54 -88.393387 0.105224 BFGS: 5 16:47:54 -88.394499 0.104094 BFGS: 6 16:47:54 -88.394989 0.103739 BFGS: 7 16:47:54 -88.399709 0.137144 BFGS: 8 16:47:54 -88.406013 0.197632 BFGS: 9 16:47:54 -88.412988 0.232901 BFGS: 10 16:47:54 -88.420542 0.253695 BFGS: 11 16:47:54 -88.428478 0.264444 BFGS: 12 16:47:54 -88.436612 0.267150 BFGS: 13 16:47:54 -88.444771 0.262730 BFGS: 14 16:47:54 -88.452777 0.251467 BFGS: 15 16:47:54 -88.460440 0.233146 BFGS: 16 16:47:54 -88.467545 0.207013 BFGS: 17 16:47:54 -88.473823 0.171493 BFGS: 18 16:47:54 -88.478895 0.123282 BFGS: 19 16:47:54 -88.482085 0.052991 BFGS: 20 16:47:54 -88.482579 0.015057 BFGS: 21 16:47:54 -88.482677 0.003486 BFGS: 22 16:47:54 -88.482692 0.000625 BFGS: 23 16:47:54 -88.482692 0.000106 BFGS: 24 16:47:54 -88.482692 0.000004 BFGS: 25 16:47:54 -88.482692 0.000000 BFGS: 26 16:47:54 -88.482692 0.000000 BFGS: 27 16:47:54 -88.482692 0.000000 Minimization converged after 27 steps. Maximum force component: 9.40443555712614e-10 eV/Angstrom Maximum stress component: 1.9708030215073996e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.86164034] [0.66666667 0.33333333 0.36164034] [0.66666667 0.33333333 0.13835966] [0.33333333 0.66666667 0.63835966] [0.33333333 0.66666667 0.13746623] [0.66666667 0.33333333 0.63746623] [0.66666667 0.33333333 0.86253377] [0.33333333 0.66666667 0.36253377]] cellpar = Cell([[2.45392816118453, 6.060973958124919e-19, -1.5837530616124137e-17], [-1.226964080592265, 2.1251641266478387, -4.3159817297326284e-16], [-2.6281096438743683e-16, -7.0848278227572456e-15, 32.513277216719786]]) forces = [[-3.22634665e-31 -2.79409816e-31 5.98685564e-47] [ 8.06586663e-32 4.19114724e-31 -8.71999995e-47] [ 6.45269330e-31 -2.79409816e-31 5.36217521e-47] [-6.45269330e-31 2.79409816e-31 -5.36217521e-47] [ 7.05484484e-27 1.90184815e-25 -8.72779895e-10] [ 7.05516747e-27 1.90182021e-25 -8.72779895e-10] [-7.05653867e-27 -1.90181882e-25 8.72779895e-10] [-7.05290903e-27 -1.90185933e-25 8.72779895e-10] [ 7.60097641e-27 2.04927155e-25 -9.40443556e-10] [ 7.60081509e-27 2.04927435e-25 -9.40443556e-10] [-7.60242826e-27 -2.04927155e-25 9.40443556e-10] [-7.60101674e-27 -2.04927086e-25 9.40443556e-10]] stress = [-1.97080302e-11 -1.97080302e-11 -6.43863454e-12 -8.70058398e-27 5.12430033e-27 4.81951657e-27] energy per atom = -7.373557680309417 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0