element(s): ['Al', 'Cr', 'Fe'] AFLOW prototype label: ABC2_cF16_225_a_b_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2014'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.2014, 0, 0], [0, 6.2014, 0], [0, 0, 6.2014]] ========================================= Step Time Energy fmax BFGS: 0 19:55:26 -172.006247 10.996972 BFGS: 1 19:55:26 -173.642835 10.820654 BFGS: 2 19:55:27 -175.254674 10.652771 BFGS: 3 19:55:27 -176.836313 10.431713 BFGS: 4 19:55:27 -178.382943 10.185749 BFGS: 5 19:55:28 -179.890712 9.913286 BFGS: 6 19:55:28 -181.359892 9.663953 BFGS: 7 19:55:28 -182.785161 9.334495 BFGS: 8 19:55:28 -184.158649 8.973206 BFGS: 9 19:55:28 -185.475432 8.578087 BFGS: 10 19:55:28 -186.730277 8.147017 BFGS: 11 19:55:28 -187.917627 7.677752 BFGS: 12 19:55:28 -189.031575 7.167916 BFGS: 13 19:55:29 -190.065915 6.629459 BFGS: 14 19:55:29 -191.016047 6.031111 BFGS: 15 19:55:29 -191.872820 5.384191 BFGS: 16 19:55:29 -192.628726 4.685707 BFGS: 17 19:55:29 -193.278267 3.949506 BFGS: 18 19:55:30 -193.810622 3.138597 BFGS: 19 19:55:30 -194.216764 2.266050 BFGS: 20 19:55:31 -194.487167 1.328097 BFGS: 21 19:55:31 -194.611724 0.320743 BFGS: 22 19:55:31 -194.619049 0.015246 BFGS: 23 19:55:31 -194.619065 0.000164 BFGS: 24 19:55:32 -194.619065 0.000000 BFGS: 25 19:55:32 -194.619065 0.000000 Minimization converged after 25 steps. Maximum force component: 2.26414986973683e-29 eV/Angstrom Maximum stress component: 3.029318223399167e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.18203865e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.33085720e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.36407730e-49 5.00000000e-01 0.00000000e+00] [2.36407730e-49 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.788539713704659, 1.1162415955859747e-32, -6.995350659266445e-33], [1.0935686374012834e-32, 5.788539713704659, -7.965524510005466e-18], [6.966269671702247e-33, -7.965524510005484e-18, 5.788539713704659]]) 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] [ 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] [-4.94688207e-30 8.65704362e-30 -1.27462481e-29] [ 2.17248279e-30 -1.37458810e-29 7.51359740e-30] [-6.13826608e-30 9.79863179e-30 -2.26414987e-29] [ 2.85397042e-31 -1.33482575e-29 4.18582329e-30] [-2.28317634e-30 1.56968373e-29 -1.71238225e-30] [ 2.00669795e-30 -1.09372471e-29 1.51260432e-29] [ 6.65926432e-31 -1.44051184e-29 1.54292776e-29] [-4.39726980e-30 1.53163079e-29 -5.24788676e-30]] stress = [-3.02931822e-14 -3.02931822e-14 -3.02931822e-14 6.21247248e-33 -9.96287176e-35 1.63417229e-52] energy per atom = -12.163691582006615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0