element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:54:15 -43.716434 4.4004 BFGS: 1 15:54:15 -44.814197 1.2481 BFGS: 2 15:54:15 -44.852994 1.0545 BFGS: 3 15:54:15 -44.875603 1.0179 BFGS: 4 15:54:15 -44.925633 0.9548 BFGS: 5 15:54:15 -44.974133 0.9009 BFGS: 6 15:54:15 -45.020785 0.8524 BFGS: 7 15:54:15 -45.065376 0.8075 BFGS: 8 15:54:15 -45.107809 0.7654 BFGS: 9 15:54:15 -45.148073 0.7255 BFGS: 10 15:54:15 -45.186207 0.6876 BFGS: 11 15:54:15 -45.222278 0.6515 BFGS: 12 15:54:15 -45.256371 0.6171 BFGS: 13 15:54:15 -45.288573 0.5843 BFGS: 14 15:54:15 -45.318975 0.5530 BFGS: 15 15:54:15 -45.348184 0.5716 BFGS: 16 15:54:15 -45.384024 0.8756 BFGS: 17 15:54:15 -45.434639 0.8514 BFGS: 18 15:54:15 -45.458563 0.7423 BFGS: 19 15:54:15 -45.475235 0.7285 BFGS: 20 15:54:15 -45.496013 0.7097 BFGS: 21 15:54:15 -45.515811 0.6906 BFGS: 22 15:54:15 -45.534673 0.6706 BFGS: 23 15:54:15 -45.552639 0.6500 BFGS: 24 15:54:15 -45.569748 0.6287 BFGS: 25 15:54:16 -45.586033 0.6068 BFGS: 26 15:54:16 -45.601534 0.5860 BFGS: 27 15:54:16 -45.627529 0.9596 BFGS: 28 15:54:16 -45.729041 2.3675 BFGS: 29 15:54:16 -45.775528 0.4292 BFGS: 30 15:54:16 -45.776507 0.4226 BFGS: 31 15:54:16 -45.795769 0.2740 BFGS: 32 15:54:16 -45.807065 0.1403 BFGS: 33 15:54:16 -45.810960 0.0557 BFGS: 34 15:54:16 -45.811053 0.0512 BFGS: 35 15:54:16 -45.811386 0.0154 BFGS: 36 15:54:16 -45.811427 0.0040 BFGS: 37 15:54:16 -45.811432 0.0005 BFGS: 38 15:54:16 -45.811432 0.0000 BFGS: 39 15:54:16 -45.811432 0.0000 BFGS: 40 15:54:16 -45.811432 0.0000 BFGS: 41 15:54:16 -45.811432 0.0000 Minimization converged after 41 steps. Maximum force component: 1.4082953727955383e-10 eV/Angstrom Maximum stress component: 4.356681386943402e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.60812313e-32 3.33333333e-01] [0.00000000e+00 1.00000000e+00 6.66666667e-01] [6.66666667e-01 3.33333333e-01 6.66666667e-01] [6.66666667e-01 3.33333333e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 1.04272146e-12] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.470903243734363, -7.32358928906837e-18, -1.0025167161414133e-15], [-1.2354516218671816, 2.1398649793673328, 7.010536205020931e-16], [-5.2297462950463015e-15, 2.090302573326561e-15, 15.602706096040585]]) forces = [[ 4.72027143e-26 -1.88668181e-26 -1.40829537e-10] [-4.72026602e-26 1.88670057e-26 1.40829537e-10] [ 4.72026602e-26 -1.88670057e-26 -1.40829537e-10] [-4.72026602e-26 1.88670057e-26 1.40829537e-10] [ 4.72024436e-26 -1.88666305e-26 -1.40829537e-10] [-4.72026061e-26 1.88670994e-26 1.40829537e-10]] stress = [ 4.35668139e-12 4.35668139e-12 1.66736611e-22 -5.83666852e-28 1.46028118e-27 -4.39791856e-27] energy per atom = -7.635238611225677 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0