element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 11:16:17 -133.995230 0.194481 BFGS: 1 11:16:17 -134.008241 0.173489 BFGS: 2 11:16:17 -134.062144 0.056118 BFGS: 3 11:16:17 -134.063318 0.054870 BFGS: 4 11:16:17 -134.066777 0.050745 BFGS: 5 11:16:17 -134.068113 0.048897 BFGS: 6 11:16:17 -134.068669 0.048076 BFGS: 7 11:16:17 -134.069039 0.047214 BFGS: 8 11:16:17 -134.069848 0.044309 BFGS: 9 11:16:18 -134.071067 0.038256 BFGS: 10 11:16:18 -134.072378 0.029659 BFGS: 11 11:16:18 -134.073140 0.023592 BFGS: 12 11:16:18 -134.073528 0.020919 BFGS: 13 11:16:18 -134.073919 0.018805 BFGS: 14 11:16:18 -134.074500 0.018085 BFGS: 15 11:16:18 -134.075059 0.013031 BFGS: 16 11:16:18 -134.075326 0.010286 BFGS: 17 11:16:18 -134.075394 0.010558 BFGS: 18 11:16:18 -134.075433 0.010166 BFGS: 19 11:16:18 -134.075525 0.008892 BFGS: 20 11:16:19 -134.075694 0.007263 BFGS: 21 11:16:19 -134.075928 0.007417 BFGS: 22 11:16:19 -134.076091 0.004226 BFGS: 23 11:16:19 -134.076135 0.001524 BFGS: 24 11:16:19 -134.076139 0.001078 BFGS: 25 11:16:19 -134.076139 0.000887 BFGS: 26 11:16:19 -134.076140 0.000628 BFGS: 27 11:16:19 -134.076141 0.000454 BFGS: 28 11:16:19 -134.076142 0.000199 BFGS: 29 11:16:20 -134.076142 0.000098 BFGS: 30 11:16:20 -134.076142 0.000022 BFGS: 31 11:16:20 -134.076142 0.000002 BFGS: 32 11:16:20 -134.076142 0.000000 BFGS: 33 11:16:20 -134.076142 0.000000 Minimization converged after 33 steps. Maximum force component: 9.357250693837444e-10 eV/Angstrom Maximum stress component: 3.69375714578176e-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', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.03418314e-02 9.03418314e-02 7.21053507e-01] [9.09658169e-01 9.09658169e-01 7.21053507e-01] [9.09658169e-01 9.03418314e-02 2.78946493e-01] [9.03418314e-02 9.09658169e-01 2.78946493e-01] [7.21053507e-01 9.03418314e-02 9.03418314e-02] [7.21053507e-01 9.09658169e-01 9.09658169e-01] [2.78946493e-01 9.09658169e-01 9.03418314e-02] [2.78946493e-01 9.03418314e-02 9.09658169e-01] [9.03418314e-02 7.21053507e-01 9.03418314e-02] [9.09658169e-01 7.21053507e-01 9.09658169e-01] [9.03418314e-02 2.78946493e-01 9.09658169e-01] [9.09658169e-01 2.78946493e-01 9.03418314e-02] [5.90341831e-01 5.90341831e-01 2.21053507e-01] [4.09658169e-01 4.09658169e-01 2.21053507e-01] [4.09658169e-01 5.90341831e-01 7.78946493e-01] [5.90341831e-01 4.09658169e-01 7.78946493e-01] [2.21053507e-01 5.90341831e-01 5.90341831e-01] [2.21053507e-01 4.09658169e-01 4.09658169e-01] [7.78946493e-01 4.09658169e-01 5.90341831e-01] [7.78946493e-01 5.90341831e-01 4.09658169e-01] [5.90341831e-01 2.21053507e-01 5.90341831e-01] [4.09658169e-01 2.21053507e-01 4.09658169e-01] [5.90341831e-01 7.78946493e-01 4.09658169e-01] [4.09658169e-01 7.78946493e-01 5.90341831e-01] [4.21917448e-17 4.21917448e-17 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.72385524e-01 1.72385524e-01 1.72385524e-01] [8.27614476e-01 8.27614476e-01 1.72385524e-01] [8.27614476e-01 1.72385524e-01 8.27614476e-01] [1.72385524e-01 8.27614476e-01 8.27614476e-01] [6.72385524e-01 6.72385524e-01 6.72385524e-01] [3.27614476e-01 3.27614476e-01 6.72385524e-01] [3.27614476e-01 6.72385524e-01 3.27614476e-01] [6.72385524e-01 3.27614476e-01 3.27614476e-01] [3.56558862e-01 3.56558862e-01 9.59315259e-01] [6.43441138e-01 6.43441138e-01 9.59315259e-01] [6.43441138e-01 3.56558862e-01 4.06847409e-02] [3.56558862e-01 6.43441138e-01 4.06847409e-02] [9.59315259e-01 3.56558862e-01 3.56558862e-01] [9.59315259e-01 6.43441138e-01 6.43441138e-01] [4.06847409e-02 6.43441138e-01 3.56558862e-01] [4.06847409e-02 3.56558862e-01 6.43441138e-01] [3.56558862e-01 9.59315259e-01 3.56558862e-01] [6.43441138e-01 9.59315259e-01 6.43441138e-01] [3.56558862e-01 4.06847409e-02 6.43441138e-01] [6.43441138e-01 4.06847409e-02 3.56558862e-01] [8.56558862e-01 8.56558862e-01 4.59315259e-01] [1.43441138e-01 1.43441138e-01 4.59315259e-01] [1.43441138e-01 8.56558862e-01 5.40684741e-01] [8.56558862e-01 1.43441138e-01 5.40684741e-01] [4.59315259e-01 8.56558862e-01 8.56558862e-01] [4.59315259e-01 1.43441138e-01 1.43441138e-01] [5.40684741e-01 1.43441138e-01 8.56558862e-01] [5.40684741e-01 8.56558862e-01 1.43441138e-01] [8.56558862e-01 4.59315259e-01 8.56558862e-01] [1.43441138e-01 4.59315259e-01 1.43441138e-01] [8.56558862e-01 5.40684741e-01 1.43441138e-01] [1.43441138e-01 5.40684741e-01 8.56558862e-01]] cellpar = Cell([[10.505213844497062, -8.13769123056572e-33, -2.4758660444297372e-33], [4.469295403226851e-32, 10.505213844497062, 2.647342858565554e-19], [-7.09393473536327e-33, 2.6473428585656365e-19, 10.505213844497062]]) forces = [[-1.12343366e-10 -1.12343366e-10 -9.24630343e-10] [ 1.12343366e-10 1.12343366e-10 -9.24630343e-10] [ 1.12343366e-10 -1.12343366e-10 9.24630343e-10] [-1.12343366e-10 1.12343366e-10 9.24630343e-10] [-9.24630343e-10 -1.12343366e-10 -1.12343366e-10] [-9.24630343e-10 1.12343366e-10 1.12343366e-10] [ 9.24630343e-10 1.12343366e-10 -1.12343366e-10] [ 9.24630343e-10 -1.12343366e-10 1.12343366e-10] [-1.12343366e-10 -9.24630343e-10 -1.12343366e-10] [ 1.12343366e-10 -9.24630343e-10 1.12343366e-10] [-1.12343366e-10 9.24630343e-10 1.12343366e-10] [ 1.12343366e-10 9.24630343e-10 -1.12343366e-10] [-1.12343366e-10 -1.12343366e-10 -9.24630343e-10] [ 1.12343366e-10 1.12343366e-10 -9.24630343e-10] [ 1.12343366e-10 -1.12343366e-10 9.24630343e-10] [-1.12343366e-10 1.12343366e-10 9.24630343e-10] [-9.24630343e-10 -1.12343366e-10 -1.12343366e-10] [-9.24630343e-10 1.12343366e-10 1.12343366e-10] [ 9.24630343e-10 1.12343366e-10 -1.12343366e-10] [ 9.24630343e-10 -1.12343366e-10 1.12343366e-10] [-1.12343366e-10 -9.24630343e-10 -1.12343366e-10] [ 1.12343366e-10 -9.24630343e-10 1.12343366e-10] [-1.12343366e-10 9.24630343e-10 1.12343366e-10] [ 1.12343366e-10 9.24630343e-10 -1.12343366e-10] [-1.07905632e-32 -1.07905632e-32 -1.07905632e-32] [-1.07905632e-32 -1.07905632e-32 -1.07905632e-32] [-9.35725069e-10 -9.35725069e-10 -9.35725069e-10] [ 9.35725069e-10 9.35725069e-10 -9.35725069e-10] [ 9.35725069e-10 -9.35725069e-10 9.35725069e-10] [-9.35725069e-10 9.35725069e-10 9.35725069e-10] [-9.35725069e-10 -9.35725069e-10 -9.35725069e-10] [ 9.35725069e-10 9.35725069e-10 -9.35725069e-10] [ 9.35725069e-10 -9.35725069e-10 9.35725069e-10] [-9.35725069e-10 9.35725069e-10 9.35725069e-10] [ 5.51942109e-10 5.51942109e-10 3.94357106e-10] [-5.51942109e-10 -5.51942109e-10 3.94357106e-10] [-5.51942109e-10 5.51942109e-10 -3.94357106e-10] [ 5.51942109e-10 -5.51942109e-10 -3.94357106e-10] [ 3.94357106e-10 5.51942109e-10 5.51942109e-10] [ 3.94357106e-10 -5.51942109e-10 -5.51942109e-10] [-3.94357106e-10 -5.51942109e-10 5.51942109e-10] [-3.94357106e-10 5.51942109e-10 -5.51942109e-10] [ 5.51942109e-10 3.94357106e-10 5.51942109e-10] [-5.51942109e-10 3.94357106e-10 -5.51942109e-10] [ 5.51942109e-10 -3.94357106e-10 -5.51942109e-10] [-5.51942109e-10 -3.94357106e-10 5.51942109e-10] [ 5.51942109e-10 5.51942109e-10 3.94357106e-10] [-5.51942109e-10 -5.51942109e-10 3.94357106e-10] [-5.51942109e-10 5.51942109e-10 -3.94357106e-10] [ 5.51942109e-10 -5.51942109e-10 -3.94357106e-10] [ 3.94357106e-10 5.51942109e-10 5.51942109e-10] [ 3.94357106e-10 -5.51942109e-10 -5.51942109e-10] [-3.94357106e-10 -5.51942109e-10 5.51942109e-10] [-3.94357106e-10 5.51942109e-10 -5.51942109e-10] [ 5.51942109e-10 3.94357106e-10 5.51942109e-10] [-5.51942109e-10 3.94357106e-10 -5.51942109e-10] [ 5.51942109e-10 -3.94357106e-10 -5.51942109e-10] [-5.51942109e-10 -3.94357106e-10 5.51942109e-10]] stress = [-3.69375715e-11 -3.69375715e-11 -3.69375715e-11 -9.53175830e-28 1.48918757e-34 -1.93485640e-50] energy per atom = -2.3116576238715827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0