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 11:08:09 -172.006247 10.9970 BFGS: 1 11:08:09 -173.642835 10.8207 BFGS: 2 11:08:09 -175.254674 10.6528 BFGS: 3 11:08:09 -176.836313 10.4317 BFGS: 4 11:08:09 -178.382943 10.1857 BFGS: 5 11:08:09 -179.890712 9.9133 BFGS: 6 11:08:09 -181.359892 9.6640 BFGS: 7 11:08:09 -182.785161 9.3345 BFGS: 8 11:08:09 -184.158649 8.9732 BFGS: 9 11:08:09 -185.475432 8.5781 BFGS: 10 11:08:10 -186.730277 8.1470 BFGS: 11 11:08:10 -187.917627 7.6778 BFGS: 12 11:08:10 -189.031575 7.1679 BFGS: 13 11:08:10 -190.065915 6.6295 BFGS: 14 11:08:10 -191.016047 6.0311 BFGS: 15 11:08:10 -191.872820 5.3842 BFGS: 16 11:08:10 -192.628726 4.6857 BFGS: 17 11:08:10 -193.278267 3.9495 BFGS: 18 11:08:10 -193.810622 3.1386 BFGS: 19 11:08:10 -194.216764 2.2661 BFGS: 20 11:08:10 -194.487167 1.3281 BFGS: 21 11:08:10 -194.611724 0.3207 BFGS: 22 11:08:10 -194.619049 0.0152 BFGS: 23 11:08:10 -194.619065 0.0002 BFGS: 24 11:08:10 -194.619065 0.0000 BFGS: 25 11:08:11 -194.619065 0.0000 Minimization converged after 25 steps. Maximum force component: 1.9026469493586802e-29 eV/Angstrom Maximum stress component: 3.80168294225434e-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] [1.41844638e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.66357150e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.99257161e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.89126184e-48 0.00000000e+00] [9.45630919e-49 5.00000000e-01 3.32714301e-34] [2.95509662e-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([[5.788539713704657, 5.555601299812689e-32, -2.9495526560412793e-32], [3.8394279849513313e-32, 5.788539713704657, 3.2597848413996816e-18], [4.6481234228576436e-33, 3.2597848413996234e-18, 5.788539713704657]]) 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] [-1.90264695e-29 1.44601168e-29 -4.44000503e-30] [-1.15385132e-29 -9.06832380e-30 9.71762065e-30] [-1.61724991e-29 1.17964111e-29 -1.10353523e-29] [-7.99111719e-30 -3.61502920e-30 3.80529390e-31] [-5.13714676e-30 3.04423512e-30 -1.88362048e-29] [ 4.93796341e-30 -1.13207493e-29 6.08847024e-30] [ 1.90264695e-30 -7.39951290e-30 5.11336368e-31] [-4.72540207e-30 -1.90264695e-31 8.23489383e-31]] stress = [-3.80168294e-14 -3.80168294e-14 -3.80168294e-14 3.53867314e-31 2.94011458e-62 -9.50284228e-62] energy per atom = -12.163691582006608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0