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 14:29:17 -88.328451 0.6004 BFGS: 1 14:29:17 -88.359111 0.3338 BFGS: 2 14:29:17 -88.370698 0.2908 BFGS: 3 14:29:17 -88.374234 0.2651 BFGS: 4 14:29:17 -88.393387 0.1052 BFGS: 5 14:29:17 -88.394499 0.1041 BFGS: 6 14:29:17 -88.394989 0.1037 BFGS: 7 14:29:17 -88.399709 0.1371 BFGS: 8 14:29:17 -88.406013 0.1976 BFGS: 9 14:29:17 -88.412988 0.2329 BFGS: 10 14:29:17 -88.420542 0.2537 BFGS: 11 14:29:17 -88.428478 0.2644 BFGS: 12 14:29:17 -88.436612 0.2672 BFGS: 13 14:29:17 -88.444771 0.2627 BFGS: 14 14:29:17 -88.452777 0.2515 BFGS: 15 14:29:17 -88.460440 0.2331 BFGS: 16 14:29:17 -88.467545 0.2070 BFGS: 17 14:29:17 -88.473823 0.1715 BFGS: 18 14:29:17 -88.478895 0.1233 BFGS: 19 14:29:17 -88.482085 0.0530 BFGS: 20 14:29:17 -88.482579 0.0151 BFGS: 21 14:29:17 -88.482677 0.0035 BFGS: 22 14:29:17 -88.482692 0.0006 BFGS: 23 14:29:17 -88.482692 0.0001 BFGS: 24 14:29:17 -88.482692 0.0000 BFGS: 25 14:29:17 -88.482692 0.0000 BFGS: 26 14:29:17 -88.482692 0.0000 BFGS: 27 14:29:17 -88.482692 0.0000 Minimization converged after 27 steps. Maximum force component: 9.404640980911765e-10 eV/Angstrom Maximum stress component: 1.9707953692825453e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.51567147e-31 7.42399983e-31 2.50000000e-01] [1.16333134e-30 2.96959993e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.61640336e-01] [6.66666667e-01 3.33333333e-01 3.61640336e-01] [6.66666667e-01 3.33333333e-01 1.38359664e-01] [3.33333333e-01 6.66666667e-01 6.38359664e-01] [3.33333333e-01 6.66666667e-01 1.37466228e-01] [6.66666667e-01 3.33333333e-01 6.37466228e-01] [6.66666667e-01 3.33333333e-01 8.62533772e-01] [3.33333333e-01 6.66666667e-01 3.62533772e-01]] cellpar = Cell([[2.4539281611845314, 3.998070855675437e-18, 5.088637972105739e-16], [-1.2269640805922657, 2.125164126647837, 1.09868393678827e-15], [6.8653971125910235e-15, 2.1175155189041926e-14, 32.51327721672011]]) forces = [[ 2.01646666e-32 -3.49262270e-32 1.60302833e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.55351663e-31 5.76282746e-31 2.31027359e-46] [ 6.45269330e-31 -5.58819632e-31 -2.21999142e-46] [-1.84296437e-25 -5.68434705e-25 -8.72799128e-10] [-1.84297566e-25 -5.68433867e-25 -8.72799128e-10] [ 1.84296760e-25 5.68434705e-25 8.72799128e-10] [ 1.84298373e-25 5.68433588e-25 8.72799128e-10] [-1.98584189e-25 -6.12503635e-25 -9.40464098e-10] [-1.98587415e-25 -6.12503076e-25 -9.40464098e-10] [ 1.98584028e-25 6.12503914e-25 9.40464098e-10] [ 1.98586125e-25 6.12502517e-25 9.40464098e-10]] stress = [-1.97079537e-11 -1.97079537e-11 -6.43871000e-12 1.07924572e-25 -1.52102010e-25 1.72078489e-26] energy per atom = -7.37355768030942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0