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: MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_001 ==== 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 15:44:41 -106.799070 1.137423 BFGS: 1 15:44:41 -106.988189 0.909664 BFGS: 2 15:44:41 -107.398022 0.425244 BFGS: 3 15:44:41 -107.530638 0.462857 BFGS: 4 15:44:41 -107.601614 0.472341 BFGS: 5 15:44:41 -107.749920 0.633224 BFGS: 6 15:44:41 -107.824668 0.494176 BFGS: 7 15:44:41 -107.904973 0.400425 BFGS: 8 15:44:41 -107.922007 0.387978 BFGS: 9 15:44:41 -107.951137 0.355483 BFGS: 10 15:44:41 -107.973076 0.319790 BFGS: 11 15:44:41 -107.992710 0.280322 BFGS: 12 15:44:41 -108.014328 0.276247 BFGS: 13 15:44:41 -108.036096 0.295777 BFGS: 14 15:44:41 -108.057294 0.274443 BFGS: 15 15:44:41 -108.076268 0.218515 BFGS: 16 15:44:41 -108.090468 0.125866 BFGS: 17 15:44:41 -108.095438 0.118556 BFGS: 18 15:44:41 -108.096512 0.114011 BFGS: 19 15:44:41 -108.097579 0.103829 BFGS: 20 15:44:41 -108.098160 0.097776 BFGS: 21 15:44:41 -108.098864 0.092589 BFGS: 22 15:44:41 -108.099600 0.090107 BFGS: 23 15:44:41 -108.100951 0.087474 BFGS: 24 15:44:41 -108.103573 0.081662 BFGS: 25 15:44:41 -108.107228 0.095675 BFGS: 26 15:44:41 -108.110896 0.096793 BFGS: 27 15:44:41 -108.114465 0.087136 BFGS: 28 15:44:41 -108.117637 0.068596 BFGS: 29 15:44:41 -108.120004 0.041461 BFGS: 30 15:44:41 -108.120974 0.005978 BFGS: 31 15:44:41 -108.121000 0.002153 BFGS: 32 15:44:41 -108.121008 0.000116 BFGS: 33 15:44:42 -108.121008 0.000027 BFGS: 34 15:44:42 -108.121008 0.000002 BFGS: 35 15:44:42 -108.121008 0.000000 BFGS: 36 15:44:42 -108.121008 0.000000 BFGS: 37 15:44:42 -108.121008 0.000000 Minimization converged after 37 steps. Maximum force component: 2.7775654902582424e-09 eV/Angstrom Maximum stress component: 8.136923545975125e-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. 0. 0. ] [0. 0. 0.5 ] [0.54622914 0.09245828 0.25 ] [0.90754172 0.45377086 0.25 ] [0.54622914 0.45377086 0.25 ] [0.45377086 0.90754172 0.75 ] [0.09245828 0.54622914 0.75 ] [0.45377086 0.54622914 0.75 ] [0.1905786 0.3811572 0.42985251] [0.6188428 0.8094214 0.42985251] [0.1905786 0.8094214 0.42985251] [0.8094214 0.6188428 0.92985251] [0.3811572 0.1905786 0.92985251] [0.8094214 0.1905786 0.92985251] [0.3811572 0.1905786 0.57014749] [0.8094214 0.6188428 0.57014749] [0.8094214 0.1905786 0.57014749] [0.6188428 0.8094214 0.07014749] [0.1905786 0.3811572 0.07014749] [0.1905786 0.8094214 0.07014749] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.87755104 0.75510208 0.25 ] [0.24489792 0.12244896 0.25 ] [0.87755104 0.12244896 0.25 ] [0.12244896 0.24489792 0.75 ] [0.75510208 0.87755104 0.75 ] [0.12244896 0.87755104 0.75 ]] cellpar = Cell([[7.804380603269541, -4.122328199653362e-18, 5.312394002437663e-37], [-3.9021903016347705, 6.758791863233949, -1.9946983599248675e-37], [-1.6358935031015283e-36, -1.0181577340601104e-35, 7.520521965647387]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.60743684e-26 -2.74099867e-09 1.23596787e-31] [ 2.37377448e-09 1.37049933e-09 -6.17983934e-32] [-2.37377448e-09 1.37049933e-09 6.17983934e-32] [-1.60743684e-26 2.74099867e-09 3.08991967e-32] [-2.37377448e-09 -1.37049933e-09 2.16294377e-31] [ 2.37377448e-09 -1.37049933e-09 -1.54495983e-32] [-1.02675509e-27 -6.08149652e-11 -1.77437276e-09] [ 5.26673048e-11 3.04074826e-11 -1.77437276e-09] [-5.26673048e-11 3.04074826e-11 -1.77437276e-09] [ 1.02675509e-27 6.08149652e-11 -1.77437276e-09] [-5.26673048e-11 -3.04074826e-11 -1.77437276e-09] [ 5.26673048e-11 -3.04074826e-11 -1.77437276e-09] [-5.26673048e-11 -3.04074826e-11 1.77437276e-09] [ 1.02675509e-27 6.08149652e-11 1.77437276e-09] [ 5.26673048e-11 -3.04074826e-11 1.77437276e-09] [ 5.26673048e-11 3.04074826e-11 1.77437276e-09] [-1.02675509e-27 -6.08149652e-11 1.77437276e-09] [-5.26673048e-11 3.04074826e-11 1.77437276e-09] [-5.13047562e-31 4.44312222e-31 -3.05742460e-68] [ 1.92392836e-31 -1.11078056e-31 1.20089156e-68] [-8.92787548e-26 2.77756549e-09 2.71846779e-47] [-2.40544228e-09 -1.38878275e-09 -6.17983934e-32] [ 2.40544228e-09 -1.38878275e-09 1.54495983e-32] [ 2.96073908e-25 -2.77756549e-09 1.23596787e-31] [ 2.40544228e-09 1.38878275e-09 6.17983934e-32] [-2.40544228e-09 1.38878275e-09 -1.50144641e-46]] stress = [-4.95976504e-11 -4.95976504e-11 -8.13692355e-11 4.84990686e-34 -2.80009503e-34 -6.59025403e-27] energy per atom = -3.8614645594213926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0