element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 09:08:16 -71.991119 0.530571 BFGS: 1 09:08:16 -72.011663 0.495179 BFGS: 2 09:08:16 -72.075911 0.296502 BFGS: 3 09:08:16 -72.085223 0.287957 BFGS: 4 09:08:16 -72.113354 0.183357 BFGS: 5 09:08:16 -72.122530 0.121418 BFGS: 6 09:08:16 -72.124407 0.104402 BFGS: 7 09:08:16 -72.125173 0.098655 BFGS: 8 09:08:16 -72.126148 0.089181 BFGS: 9 09:08:16 -72.127759 0.067813 BFGS: 10 09:08:16 -72.129265 0.058906 BFGS: 11 09:08:16 -72.129990 0.070696 BFGS: 12 09:08:16 -72.130220 0.073749 BFGS: 13 09:08:16 -72.130420 0.074292 BFGS: 14 09:08:16 -72.130936 0.073885 BFGS: 15 09:08:16 -72.132135 0.071335 BFGS: 16 09:08:16 -72.134579 0.093014 BFGS: 17 09:08:16 -72.137060 0.106002 BFGS: 18 09:08:16 -72.139599 0.104813 BFGS: 19 09:08:16 -72.142021 0.092994 BFGS: 20 09:08:16 -72.144094 0.072117 BFGS: 21 09:08:16 -72.145552 0.042177 BFGS: 22 09:08:16 -72.146064 0.047918 BFGS: 23 09:08:16 -72.146140 0.048903 BFGS: 24 09:08:16 -72.146407 0.049561 BFGS: 25 09:08:16 -72.146682 0.048323 BFGS: 26 09:08:16 -72.147540 0.043772 BFGS: 27 09:08:16 -72.148857 0.053168 BFGS: 28 09:08:16 -72.150066 0.044599 BFGS: 29 09:08:16 -72.150844 0.025194 BFGS: 30 09:08:16 -72.151117 0.003855 BFGS: 31 09:08:16 -72.151130 0.000565 BFGS: 32 09:08:16 -72.151131 0.000059 BFGS: 33 09:08:16 -72.151131 0.000009 BFGS: 34 09:08:16 -72.151131 0.000001 BFGS: 35 09:08:16 -72.151131 0.000000 BFGS: 36 09:08:16 -72.151131 0.000000 BFGS: 37 09:08:16 -72.151131 0.000000 Minimization converged after 37 steps. Maximum force component: 9.679267504419508e-10 eV/Angstrom Maximum stress component: 1.808418242441634e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.24093066e-01 1.20632942e-36 5.00000000e-01] [2.75906934e-01 6.01853108e-36 5.00000000e-01] [2.24093066e-01 5.00000000e-01 5.00000000e-01] [7.75906934e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.08732940e-36] [7.50000000e-01 2.50000000e-01 1.06968548e-36] [2.50000000e-01 7.50000000e-01 5.90688781e-37] [0.00000000e+00 7.67792705e-01 5.00000000e-01] [5.37788666e-37 2.32207295e-01 5.00000000e-01] [5.00000000e-01 2.67792705e-01 5.00000000e-01] [5.00000000e-01 7.32207295e-01 5.00000000e-01]] cellpar = Cell([[7.637810983098702, -7.194879263083997e-37, 0.0], [-2.7657048484078975e-37, 6.343725078209865, 0.0], [0.0, 0.0, 3.8242394561016226]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.67926750e-10 -9.11794770e-47 0.00000000e+00] [-9.67926750e-10 9.11794770e-47 0.00000000e+00] [ 9.67926750e-10 -9.11794770e-47 1.17843477e-32] [-9.67926750e-10 9.11794770e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.41432888e-32 -6.25539588e-31 0.00000000e+00] [ 2.35358222e-31 -1.17288673e-30 -3.68260864e-33] [ 4.70716444e-32 -1.25107918e-30 0.00000000e+00] [ 1.17679111e-31 -1.03604994e-30 1.38097824e-33] [ 3.89052447e-47 -8.92373518e-10 0.00000000e+00] [ 9.41432888e-32 8.92373518e-10 -2.94608691e-33] [ 3.89052447e-47 -8.92373518e-10 0.00000000e+00] [ 4.70716444e-32 8.92373518e-10 0.00000000e+00]] stress = [-6.82856180e-11 -1.42136879e-10 -1.80841824e-10 0.00000000e+00 0.00000000e+00 1.29775146e-48] energy per atom = -4.509445667848003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0