element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 18:15:35 -140.423842 0.5358 BFGS: 1 18:15:35 -140.469207 0.4759 BFGS: 2 18:15:35 -140.661629 0.4205 BFGS: 3 18:15:35 -140.688192 0.4017 BFGS: 4 18:15:35 -140.696264 0.3955 BFGS: 5 18:15:35 -140.732653 0.3604 BFGS: 6 18:15:35 -140.749006 0.3255 BFGS: 7 18:15:35 -140.756924 0.3048 BFGS: 8 18:15:35 -140.771155 0.2724 BFGS: 9 18:15:35 -140.786544 0.2398 BFGS: 10 18:15:35 -140.802342 0.2064 BFGS: 11 18:15:35 -140.817183 0.1719 BFGS: 12 18:15:35 -140.829476 0.1359 BFGS: 13 18:15:35 -140.837708 0.0981 BFGS: 14 18:15:35 -140.840865 0.0814 BFGS: 15 18:15:35 -140.843486 0.0726 BFGS: 16 18:15:35 -140.846072 0.0660 BFGS: 17 18:15:35 -140.847708 0.0611 BFGS: 18 18:15:35 -140.849021 0.0539 BFGS: 19 18:15:35 -140.850244 0.0458 BFGS: 20 18:15:35 -140.851333 0.0439 BFGS: 21 18:15:35 -140.851993 0.0468 BFGS: 22 18:15:35 -140.852324 0.0475 BFGS: 23 18:15:35 -140.852606 0.0463 BFGS: 24 18:15:35 -140.853156 0.0429 BFGS: 25 18:15:35 -140.854381 0.0459 BFGS: 26 18:15:35 -140.856947 0.0590 BFGS: 27 18:15:35 -140.860286 0.0604 BFGS: 28 18:15:35 -140.862945 0.0496 BFGS: 29 18:15:36 -140.864862 0.0167 BFGS: 30 18:15:36 -140.865207 0.0034 BFGS: 31 18:15:36 -140.865218 0.0006 BFGS: 32 18:15:36 -140.865218 0.0001 BFGS: 33 18:15:36 -140.865218 0.0000 BFGS: 34 18:15:36 -140.865218 0.0000 BFGS: 35 18:15:36 -140.865218 0.0000 BFGS: 36 18:15:36 -140.865218 0.0000 BFGS: 37 18:15:36 -140.865218 0.0000 Minimization converged after 37 steps. Maximum force component: 4.919967128019563e-10 eV/Angstrom Maximum stress component: 9.777135143848471e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.91211189e-52 4.06432112e-52 5.00000000e-01] [5.40411780e-01 8.08235591e-02 2.50000000e-01] [9.19176441e-01 4.59588220e-01 2.50000000e-01] [5.40411780e-01 4.59588220e-01 2.50000000e-01] [4.59588220e-01 9.19176441e-01 7.50000000e-01] [8.08235591e-02 5.40411780e-01 7.50000000e-01] [4.59588220e-01 5.40411780e-01 7.50000000e-01] [1.95270987e-01 3.90541974e-01 4.40905606e-01] [6.09458026e-01 8.04729013e-01 4.40905606e-01] [1.95270987e-01 8.04729013e-01 4.40905606e-01] [8.04729013e-01 6.09458026e-01 9.40905606e-01] [3.90541974e-01 1.95270987e-01 9.40905606e-01] [8.04729013e-01 1.95270987e-01 9.40905606e-01] [3.90541974e-01 1.95270987e-01 5.59094394e-01] [8.04729013e-01 6.09458026e-01 5.59094394e-01] [8.04729013e-01 1.95270987e-01 5.59094394e-01] [6.09458026e-01 8.04729013e-01 5.90943941e-02] [1.95270987e-01 3.90541974e-01 5.90943941e-02] [1.95270987e-01 8.04729013e-01 5.90943941e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.77389284e-01 7.54778569e-01 2.50000000e-01] [2.45221431e-01 1.22610716e-01 2.50000000e-01] [8.77389284e-01 1.22610716e-01 2.50000000e-01] [1.22610716e-01 2.45221431e-01 7.50000000e-01] [7.54778569e-01 8.77389284e-01 7.50000000e-01] [1.22610716e-01 8.77389284e-01 7.50000000e-01]] cellpar = Cell([[7.593501497735505, -2.319180739988337e-18, 2.8187795155356445e-37], [-3.7967507488677525, 6.576165200714135, 1.186630302160942e-36], [-3.790148435165756e-36, -1.096806065438048e-35, 7.312433188053439]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.59333834e-27 -2.61678090e-10 -6.00884653e-32] [ 2.26619873e-10 1.30839045e-10 3.48255940e-47] [-2.26619873e-10 1.30839045e-10 -6.00884653e-32] [ 7.59333834e-27 2.61678090e-10 3.00442326e-32] [-2.26619873e-10 -1.30839045e-10 -6.00884653e-32] [ 2.26619873e-10 -1.30839045e-10 7.51105816e-32] [-8.24116543e-27 1.69038654e-10 -4.08222023e-10] [-1.46391769e-10 -8.45193272e-11 -4.08222023e-10] [ 1.46391769e-10 -8.45193272e-11 -4.08222023e-10] [-4.02679789e-27 -1.69038654e-10 -4.08222023e-10] [ 1.46391769e-10 8.45193272e-11 -4.08222023e-10] [-1.46391769e-10 8.45193272e-11 -4.08222023e-10] [ 1.46391769e-10 8.45193272e-11 4.08222023e-10] [ 7.58443168e-27 -1.69038654e-10 4.08222023e-10] [-1.46391769e-10 8.45193272e-11 4.08222023e-10] [-1.46391769e-10 -8.45193272e-11 4.08222023e-10] [-8.24116543e-27 1.69038654e-10 4.08222023e-10] [ 1.46391769e-10 -8.45193272e-11 4.08222023e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.23980882e-32 1.90574064e-50 -2.31627600e-69] [-8.60063400e-26 4.91996713e-10 -1.20176931e-31] [-4.26081652e-10 -2.45998356e-10 -1.80265396e-31] [ 4.26081652e-10 -2.45998356e-10 -1.20176931e-31] [ 8.60063400e-26 -4.91996713e-10 1.20176931e-31] [ 4.26081652e-10 2.45998356e-10 -6.00884653e-32] [-4.26081652e-10 2.45998356e-10 1.20176931e-31]] stress = [ 1.10926060e-11 1.10926060e-11 -9.77713514e-11 -1.70881314e-34 -2.95975118e-34 -2.51083965e-27] energy per atom = -5.030900653389571 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0