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_2006B_AlNiCo__MO_128037485276_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 18:15:32 -122.595357 0.5925 BFGS: 1 18:15:32 -122.667672 0.5313 BFGS: 2 18:15:32 -122.946003 0.3242 BFGS: 3 18:15:32 -122.989060 0.2532 BFGS: 4 18:15:32 -122.993289 0.2455 BFGS: 5 18:15:32 -123.008794 0.1951 BFGS: 6 18:15:32 -123.011796 0.1827 BFGS: 7 18:15:32 -123.026604 0.1286 BFGS: 8 18:15:32 -123.038794 0.1176 BFGS: 9 18:15:32 -123.047432 0.0739 BFGS: 10 18:15:32 -123.049843 0.0957 BFGS: 11 18:15:32 -123.050477 0.0965 BFGS: 12 18:15:32 -123.051332 0.0934 BFGS: 13 18:15:32 -123.052392 0.0896 BFGS: 14 18:15:32 -123.054271 0.0855 BFGS: 15 18:15:32 -123.055992 0.0855 BFGS: 16 18:15:32 -123.057096 0.0889 BFGS: 17 18:15:32 -123.057779 0.0916 BFGS: 18 18:15:32 -123.058661 0.0923 BFGS: 19 18:15:32 -123.060049 0.0879 BFGS: 20 18:15:32 -123.061662 0.0760 BFGS: 21 18:15:32 -123.063032 0.0604 BFGS: 22 18:15:32 -123.064229 0.0648 BFGS: 23 18:15:32 -123.065682 0.0544 BFGS: 24 18:15:32 -123.067407 0.0336 BFGS: 25 18:15:32 -123.068636 0.0225 BFGS: 26 18:15:32 -123.068994 0.0066 BFGS: 27 18:15:32 -123.069025 0.0012 BFGS: 28 18:15:32 -123.069026 0.0002 BFGS: 29 18:15:32 -123.069026 0.0000 BFGS: 30 18:15:32 -123.069026 0.0000 BFGS: 31 18:15:32 -123.069026 0.0000 BFGS: 32 18:15:32 -123.069026 0.0000 Minimization converged after 32 steps. Maximum force component: 5.7587646153193054e-09 eV/Angstrom Maximum stress component: 3.0498256779714305e-10 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. 0. 0. ] [0. 0. 0.5 ] [0.53959893 0.07919786 0.25 ] [0.92080214 0.46040107 0.25 ] [0.53959893 0.46040107 0.25 ] [0.46040107 0.92080214 0.75 ] [0.07919786 0.53959893 0.75 ] [0.46040107 0.53959893 0.75 ] [0.1967695 0.39353901 0.44438527] [0.60646099 0.8032305 0.44438527] [0.1967695 0.8032305 0.44438527] [0.8032305 0.60646099 0.94438527] [0.39353901 0.1967695 0.94438527] [0.8032305 0.1967695 0.94438527] [0.39353901 0.1967695 0.55561473] [0.8032305 0.60646099 0.55561473] [0.8032305 0.1967695 0.55561473] [0.60646099 0.8032305 0.05561473] [0.1967695 0.39353901 0.05561473] [0.1967695 0.8032305 0.05561473] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.87651368 0.75302736 0.25 ] [0.24697264 0.12348632 0.25 ] [0.87651368 0.12348632 0.25 ] [0.12348632 0.24697264 0.75 ] [0.75302736 0.87651368 0.75 ] [0.12348632 0.87651368 0.75 ]] cellpar = Cell([[7.717107646112689, -9.458051399360189e-18, 3.585949748738058e-37], [-3.8585538230563445, 6.683211265272719, -2.7915051182405934e-38], [2.269056718596423e-36, 3.7749385282787776e-36, 7.473003208503976]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.27681523e-26 -5.75876462e-09 -1.30442654e-46] [ 4.98723645e-09 2.87938231e-09 2.96965915e-46] [-4.98723645e-09 2.87938231e-09 -1.66523261e-46] [ 7.84412460e-25 5.75876462e-09 1.30442654e-46] [-4.98723645e-09 -2.87938231e-09 1.53519794e-32] [ 4.98723645e-09 -2.87938231e-09 1.66523261e-46] [-2.79393708e-25 2.75886007e-09 5.84535340e-11] [-2.38924290e-09 -1.37943003e-09 5.84535340e-11] [ 2.38924290e-09 -1.37943003e-09 5.84535340e-11] [ 2.86706304e-25 -2.75886007e-09 5.84535340e-11] [ 2.38924290e-09 1.37943003e-09 5.84535340e-11] [-2.38924290e-09 1.37943003e-09 5.84535340e-11] [ 2.38924290e-09 1.37943003e-09 -5.84535340e-11] [ 2.79393708e-25 -2.75886007e-09 -5.84535340e-11] [-2.38924290e-09 1.37943003e-09 -5.84535340e-11] [-2.38924290e-09 -1.37943003e-09 -5.84535340e-11] [-2.86706304e-25 2.75886007e-09 -5.84535340e-11] [ 2.38924290e-09 -1.37943003e-09 -5.84535340e-11] [-6.34137971e-32 -1.09835919e-31 7.67598968e-32] [-1.90241391e-31 1.09835919e-31 -6.35213852e-69] [-2.42545103e-26 4.41606896e-10 1.00029051e-47] [-3.82442790e-10 -2.20803448e-10 3.83799484e-33] [ 3.82442790e-10 -2.20803448e-10 7.67598968e-33] [ 2.60826593e-26 -4.41606896e-10 -1.00029051e-47] [ 3.82442790e-10 2.20803448e-10 2.27726265e-47] [-3.82442790e-10 2.20803448e-10 -1.27697215e-47]] stress = [-3.04982568e-10 -3.04982568e-10 -1.42626473e-10 -6.58125674e-34 -1.13990710e-33 1.20175056e-25] energy per atom = -3.823612505215887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0