element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 16:17:12 -40.044247 0.9119 BFGS: 1 16:17:12 -40.057416 0.9028 BFGS: 2 16:17:12 -40.105973 0.8888 BFGS: 3 16:17:12 -40.153766 0.8874 BFGS: 4 16:17:12 -40.201662 0.8789 BFGS: 5 16:17:12 -40.249027 0.8462 BFGS: 6 16:17:12 -40.294211 0.7827 BFGS: 7 16:17:12 -40.334904 0.8633 BFGS: 8 16:17:12 -40.369039 0.9024 BFGS: 9 16:17:12 -40.395943 0.9052 BFGS: 10 16:17:12 -40.417162 0.8811 BFGS: 11 16:17:12 -40.436300 0.8378 BFGS: 12 16:17:12 -40.457490 0.7757 BFGS: 13 16:17:12 -40.484124 0.6769 BFGS: 14 16:17:12 -40.505390 0.5935 BFGS: 15 16:17:12 -40.529113 0.6742 BFGS: 16 16:17:12 -40.549793 0.7347 BFGS: 17 16:17:12 -40.576278 0.6781 BFGS: 18 16:17:12 -40.603070 0.4855 BFGS: 19 16:17:12 -40.621783 0.2890 BFGS: 20 16:17:12 -40.633733 0.2800 BFGS: 21 16:17:12 -40.642674 0.2789 BFGS: 22 16:17:12 -40.652832 0.2536 BFGS: 23 16:17:12 -40.664938 0.2325 BFGS: 24 16:17:12 -40.676103 0.1885 BFGS: 25 16:17:12 -40.686557 0.1100 BFGS: 26 16:17:12 -40.690419 0.1000 BFGS: 27 16:17:12 -40.691152 0.0999 BFGS: 28 16:17:12 -40.691490 0.0969 BFGS: 29 16:17:12 -40.692686 0.0853 BFGS: 30 16:17:12 -40.694871 0.0646 BFGS: 31 16:17:12 -40.698548 0.0724 BFGS: 32 16:17:12 -40.701784 0.0585 BFGS: 33 16:17:12 -40.703685 0.0234 BFGS: 34 16:17:12 -40.703933 0.0046 BFGS: 35 16:17:12 -40.703944 0.0006 BFGS: 36 16:17:12 -40.703944 0.0001 BFGS: 37 16:17:12 -40.703944 0.0000 BFGS: 38 16:17:12 -40.703944 0.0000 BFGS: 39 16:17:12 -40.703944 0.0000 BFGS: 40 16:17:12 -40.703944 0.0000 BFGS: 41 16:17:12 -40.703944 0.0000 Minimization converged after 41 steps. Maximum force component: 2.3601318512381235e-09 eV/Angstrom Maximum stress component: 1.6106023266797018e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.74752521e-01 2.50000000e-01] [0.00000000e+00 4.25247479e-01 7.50000000e-01] [5.00000000e-01 7.47525211e-02 2.50000000e-01] [5.00000000e-01 9.25247479e-01 7.50000000e-01] [4.12745454e-36 8.52205166e-01 2.50000000e-01] [0.00000000e+00 1.47794834e-01 7.50000000e-01] [5.00000000e-01 3.52205166e-01 2.50000000e-01] [5.00000000e-01 6.47794834e-01 7.50000000e-01]] cellpar = Cell([[3.4006762562549095, 7.293933879070779e-36, 0.0], [-4.127620018334889e-35, 9.896124851921716, 0.0], [0.0, 0.0, 4.175303808730978]]) forces = [[-2.09582855e-32 -2.36013185e-09 0.00000000e+00] [ 1.04791428e-32 2.36013185e-09 0.00000000e+00] [-2.09582855e-32 -2.36013185e-09 0.00000000e+00] [-9.84398198e-45 2.36013185e-09 0.00000000e+00] [ 2.09582855e-32 2.29509759e-09 0.00000000e+00] [-2.09582855e-32 -2.29509759e-09 0.00000000e+00] [ 2.09582855e-32 2.29509759e-09 -2.05858371e-31] [-2.09582855e-32 -2.29509759e-09 2.05858371e-31]] stress = [-8.99312108e-11 -1.47246042e-10 -1.61060233e-10 0.00000000e+00 0.00000000e+00 4.82579491e-45] energy per atom = -5.087993032548881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0