element(s): ['Al', 'Co'] AFLOW prototype label: AB3_hP8_194_c_h Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1188', '0.88215988', '0.83576263'] model name: MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.83576263 0.67152526 0.25 ]] spacegroup = 194 cell = [[5.1188, 0, 0], [-2.5594, 4.4330108368918, 0], [0, 0, 4.5156]] ========================================= Step Time Energy fmax BFGS: 0 09:07:11 -35.397027 2.0312 BFGS: 1 09:07:11 -35.470515 1.9977 BFGS: 2 09:07:11 -35.588718 1.9346 BFGS: 3 09:07:11 -35.697761 1.8647 BFGS: 4 09:07:11 -35.798385 1.7882 BFGS: 5 09:07:11 -35.891198 1.7051 BFGS: 6 09:07:11 -35.976695 1.6153 BFGS: 7 09:07:11 -36.055273 1.5188 BFGS: 8 09:07:11 -36.127248 1.4156 BFGS: 9 09:07:11 -36.192862 1.3056 BFGS: 10 09:07:11 -36.252296 1.1889 BFGS: 11 09:07:11 -36.305682 1.0654 BFGS: 12 09:07:11 -36.353110 0.9353 BFGS: 13 09:07:11 -36.394650 0.7984 BFGS: 14 09:07:11 -36.430360 0.6552 BFGS: 15 09:07:11 -36.460320 0.5058 BFGS: 16 09:07:12 -36.484665 0.4017 BFGS: 17 09:07:12 -36.503669 0.4133 BFGS: 18 09:07:12 -36.517929 0.4081 BFGS: 19 09:07:12 -36.528943 0.3713 BFGS: 20 09:07:12 -36.537311 0.3045 BFGS: 21 09:07:12 -36.549103 0.1666 BFGS: 22 09:07:12 -36.554512 0.1026 BFGS: 23 09:07:12 -36.556197 0.0843 BFGS: 24 09:07:12 -36.557035 0.0542 BFGS: 25 09:07:12 -36.557654 0.0341 BFGS: 26 09:07:12 -36.557891 0.0160 BFGS: 27 09:07:12 -36.557929 0.0026 BFGS: 28 09:07:12 -36.557931 0.0003 BFGS: 29 09:07:12 -36.557931 0.0000 BFGS: 30 09:07:12 -36.557931 0.0000 BFGS: 31 09:07:12 -36.557931 0.0000 BFGS: 32 09:07:12 -36.557931 0.0000 Minimization converged after 32 steps. Maximum force component: 5.736158033989271e-09 eV/Angstrom Maximum stress component: 7.072394934424735e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.83032021 0.66064044 0.25 ] [0.33935956 0.16967979 0.25 ] [0.83032021 0.16967979 0.25 ] [0.16967978 0.33935957 0.75 ] [0.66064043 0.83032022 0.75 ] [0.16967978 0.83032022 0.75 ]] cellpar = Cell([[5.143452862913448, 2.1463970004769997e-17, 4.87337632419042e-38], [-2.571726431456724, 4.4543608424508445, 2.690427290713527e-36], [-2.0562164906794877e-36, -9.836079181860442e-36, 3.9883206487194554]]) forces = [[-5.01900448e-31 1.92164827e-31 1.12363013e-67] [ 4.75484635e-31 -2.37918358e-31 -1.40498652e-67] [-1.55587540e-24 -5.73615803e-09 -6.55464633e-32] [ 4.96765858e-09 2.86807902e-09 1.31092927e-31] [-4.96765858e-09 2.86807902e-09 6.55464633e-32] [ 1.14228509e-24 5.73615803e-09 6.55464633e-32] [-4.96765858e-09 -2.86807902e-09 -1.31092927e-31] [ 4.96765858e-09 -2.86807902e-09 -6.55464633e-32]] stress = [-3.18540165e-10 -3.18540165e-10 7.07239493e-10 4.62544731e-34 -6.70301784e-46 -5.14143906e-26] energy per atom = -4.5697414050260905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0