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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== 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 10:57:13 -88.328451 0.600363 BFGS: 1 10:57:14 -88.359111 0.333784 BFGS: 2 10:57:14 -88.370698 0.290843 BFGS: 3 10:57:14 -88.374234 0.265082 BFGS: 4 10:57:14 -88.393387 0.105224 BFGS: 5 10:57:14 -88.394499 0.104094 BFGS: 6 10:57:14 -88.394989 0.103739 BFGS: 7 10:57:15 -88.399709 0.137144 BFGS: 8 10:57:15 -88.406013 0.197632 BFGS: 9 10:57:15 -88.412988 0.232901 BFGS: 10 10:57:15 -88.420542 0.253695 BFGS: 11 10:57:15 -88.428478 0.264444 BFGS: 12 10:57:15 -88.436612 0.267150 BFGS: 13 10:57:16 -88.444771 0.262730 BFGS: 14 10:57:16 -88.452777 0.251467 BFGS: 15 10:57:16 -88.460440 0.233146 BFGS: 16 10:57:16 -88.467545 0.207013 BFGS: 17 10:57:16 -88.473823 0.171493 BFGS: 18 10:57:16 -88.478895 0.123282 BFGS: 19 10:57:17 -88.482085 0.052991 BFGS: 20 10:57:17 -88.482579 0.015057 BFGS: 21 10:57:17 -88.482677 0.003486 BFGS: 22 10:57:17 -88.482692 0.000625 BFGS: 23 10:57:17 -88.482692 0.000106 BFGS: 24 10:57:17 -88.482692 0.000004 BFGS: 25 10:57:17 -88.482692 0.000000 BFGS: 26 10:57:18 -88.482692 0.000000 BFGS: 27 10:57:18 -88.482692 0.000000 Minimization converged after 27 steps. Maximum force component: 9.404047413832594e-10 eV/Angstrom Maximum stress component: 1.970841341133051e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.50492623e-32 3.71199991e-31 2.50000000e-01] [0.00000000e+00 0.00000000e+00 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([[2.4539281611845776, -5.888366113873771e-18, -1.372659709853055e-16], [-1.2269640805922888, 2.1251641266478782, -1.518171340604116e-15], [-1.944059572149574e-15, -2.4954385239977463e-14, 32.51327714180126]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.21848321e-26 6.69839658e-25 -8.72739690e-10] [ 5.21822510e-26 6.69839099e-25 -8.72739690e-10] [-5.21845094e-26 -6.69839099e-25 8.72739690e-10] [-5.21854773e-26 -6.69837981e-25 8.72739690e-10] [ 5.62287785e-26 7.21774629e-25 -9.40404741e-10] [ 5.62297464e-26 7.21773511e-25 -9.40404741e-10] [-5.62300691e-26 -7.21773511e-25 9.40404741e-10] [-5.62323275e-26 -7.21773511e-25 9.40404741e-10]] stress = [-1.97084134e-11 -1.97084134e-11 -6.43863410e-12 -4.44534193e-26 4.09302620e-26 7.94861322e-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