element(s): ['Al', 'Co', 'Fe'] AFLOW prototype label: AB2C_cF16_225_a_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8891'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.8891, 0, 0], [0, 5.8891, 0], [0, 0, 5.8891]] ========================================= Step Time Energy fmax BFGS: 0 16:12:11 -177.202956 10.298033 BFGS: 1 16:12:11 -178.729478 10.051379 BFGS: 2 16:12:12 -180.217066 9.778651 BFGS: 3 16:12:12 -181.661687 9.478208 BFGS: 4 16:12:12 -183.059056 9.148315 BFGS: 5 16:12:12 -184.404618 8.787134 BFGS: 6 16:12:13 -185.693535 8.392721 BFGS: 7 16:12:13 -186.920670 7.963017 BFGS: 8 16:12:13 -188.080567 7.495844 BFGS: 9 16:12:14 -189.167435 6.988896 BFGS: 10 16:12:14 -190.175125 6.439733 BFGS: 11 16:12:14 -191.097115 5.845770 BFGS: 12 16:12:14 -191.927926 5.220009 BFGS: 13 16:12:14 -192.659709 4.528443 BFGS: 14 16:12:14 -193.283785 3.783391 BFGS: 15 16:12:14 -193.791890 2.981607 BFGS: 16 16:12:15 -194.176962 2.135044 BFGS: 17 16:12:15 -194.428634 1.209640 BFGS: 18 16:12:15 -194.536471 0.216584 BFGS: 19 16:12:16 -194.539870 0.009383 BFGS: 20 16:12:16 -194.539876 0.000068 BFGS: 21 16:12:16 -194.539876 0.000000 BFGS: 22 16:12:17 -194.539876 0.000000 Minimization converged after 22 steps. Maximum force component: 1.09076748104634e-29 eV/Angstrom Maximum stress component: 8.117923514654679e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.77412095e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.77412095e-34] [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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [9.85565745e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.55398983253353, 3.964858179748799e-32, 4.976483912239934e-33], [5.001326964591374e-32, 5.55398983253353, -1.9113160836391096e-17], [-1.2234832484078077e-33, -1.911316083639108e-17, 5.55398983253353]]) 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] [-2.64705079e-30 3.83365977e-30 5.99579824e-30] [-3.86075781e-30 -3.04639035e-30 1.00177181e-29] [-5.31692099e-30 7.11965385e-30 -8.58009567e-30] [-1.87119108e-30 -5.33976267e-30 -1.09076748e-29] [ 3.19471647e-30 6.57198817e-30 -9.12776135e-30] [ 2.98506320e-30 -5.45098498e-30 -3.28599409e-30] [ 1.64299704e-30 -6.39799022e-30 8.77976545e-30] [ 4.85768049e-30 8.94520612e-30 7.32217606e-30] [ 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]] stress = [-8.11792351e-16 -8.11792351e-16 -8.11792351e-16 6.36031976e-34 1.33195344e-34 -3.84866622e-52] energy per atom = -12.158742272093194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0