element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 14:52:53 -66.456789 0.190461 BFGS: 1 14:52:53 -66.463284 0.187539 BFGS: 2 14:52:53 -66.545142 0.129562 BFGS: 3 14:52:53 -66.562863 0.126328 BFGS: 4 14:52:53 -66.565761 0.115517 BFGS: 5 14:52:53 -66.583981 0.039300 BFGS: 6 14:52:53 -66.584194 0.037173 BFGS: 7 14:52:53 -66.586262 0.018050 BFGS: 8 14:52:54 -66.586379 0.019918 BFGS: 9 14:52:54 -66.586395 0.020696 BFGS: 10 14:52:54 -66.586407 0.020947 BFGS: 11 14:52:54 -66.586458 0.021130 BFGS: 12 14:52:54 -66.586551 0.020264 BFGS: 13 14:52:54 -66.586727 0.016831 BFGS: 14 14:52:54 -66.586912 0.010990 BFGS: 15 14:52:54 -66.587009 0.013061 BFGS: 16 14:52:54 -66.587032 0.013688 BFGS: 17 14:52:54 -66.587041 0.013423 BFGS: 18 14:52:54 -66.587062 0.012846 BFGS: 19 14:52:54 -66.587112 0.011856 BFGS: 20 14:52:54 -66.587243 0.010152 BFGS: 21 14:52:54 -66.587568 0.013434 BFGS: 22 14:52:54 -66.588111 0.018115 BFGS: 23 14:52:54 -66.588658 0.020179 BFGS: 24 14:52:54 -66.589216 0.020567 BFGS: 25 14:52:54 -66.589771 0.019605 BFGS: 26 14:52:54 -66.590296 0.017375 BFGS: 27 14:52:54 -66.590760 0.013794 BFGS: 28 14:52:55 -66.591115 0.008528 BFGS: 29 14:52:55 -66.591272 0.001205 BFGS: 30 14:52:55 -66.591280 0.000481 BFGS: 31 14:52:55 -66.591282 0.000012 BFGS: 32 14:52:55 -66.591282 0.000001 BFGS: 33 14:52:55 -66.591282 0.000000 BFGS: 34 14:52:55 -66.591282 0.000000 Minimization converged after 34 steps. Maximum force component: 5.057672353161204e-09 eV/Angstrom Maximum stress component: 2.615998098142355e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 8.92280448e-33 2.50694172e-01] [5.00000000e-01 5.00000000e-01 7.50694172e-01] [1.85118577e-33 5.00000000e-01 5.00694172e-01] [5.00000000e-01 0.00000000e+00 6.94171754e-04] [5.00000000e-01 0.00000000e+00 4.99305828e-01] [9.48080202e-33 5.00000000e-01 9.99305828e-01] [5.00000000e-01 5.00000000e-01 2.49305828e-01] [3.05971078e-33 2.37941453e-32 7.49305828e-01] [0.00000000e+00 1.18970726e-32 4.22965485e-01] [5.00000000e-01 5.00000000e-01 9.22965485e-01] [4.30592434e-33 5.00000000e-01 6.72965485e-01] [5.00000000e-01 0.00000000e+00 1.72965485e-01] [5.00000000e-01 0.00000000e+00 3.27034515e-01] [8.80145261e-33 5.00000000e-01 8.27034515e-01] [5.00000000e-01 5.00000000e-01 7.70345148e-02] [7.59347604e-33 0.00000000e+00 5.77034515e-01] [0.00000000e+00 0.00000000e+00 8.39983770e-02] [5.00000000e-01 5.00000000e-01 5.83998377e-01] [0.00000000e+00 5.00000000e-01 3.33998377e-01] [5.00000000e-01 4.75882905e-32 8.33998377e-01] [5.00000000e-01 3.56912179e-32 6.66001623e-01] [0.00000000e+00 5.00000000e-01 1.66001623e-01] [5.00000000e-01 5.00000000e-01 4.16001623e-01] [8.51761560e-33 3.56912179e-32 9.16001623e-01]] cellpar = Cell([[4.144196483262139, -8.946282362076507e-38, 5.233210410823276e-40], [9.000175119472169e-38, 4.144196483262138, 5.369291357124231e-17], [6.156961584533522e-39, 3.2404818880073854e-16, 25.7202221896392]]) forces = [[ 6.38514568e-32 -2.85544334e-26 -2.26640819e-09] [ 1.27702914e-32 -2.85544669e-26 -2.26640819e-09] [-5.10811655e-32 -2.85542284e-26 -2.26640819e-09] [-2.55405827e-32 -2.85543067e-26 -2.26640819e-09] [ 1.40473205e-31 2.85543372e-26 2.26640819e-09] [ 7.66217482e-32 2.85544557e-26 2.26640819e-09] [-3.83108741e-32 2.85543919e-26 2.26640819e-09] [ 7.66217482e-32 2.85543284e-26 2.26640819e-09] [ 5.10811655e-32 3.08752444e-27 2.45058578e-10] [ 2.55405827e-32 3.08754839e-27 2.45058578e-10] [-3.83108741e-32 3.08763139e-27 2.45058578e-10] [ 2.55405827e-32 3.08754120e-27 2.45058578e-10] [ 3.19257284e-32 -3.08749970e-27 -2.45058578e-10] [ 2.55405827e-32 -3.08736641e-27 -2.45058578e-10] [ 7.66217482e-32 -3.08742228e-27 -2.45058578e-10] [-1.27702914e-32 -3.08744064e-27 -2.45058578e-10] [-5.10811655e-32 6.37214548e-26 5.05767235e-09] [-3.83108741e-32 6.37213159e-26 5.05767235e-09] [-1.27702914e-32 6.37212385e-26 5.05767235e-09] [-2.55405827e-32 6.37216144e-26 5.05767235e-09] [-3.83108741e-32 -6.37214500e-26 -5.05767235e-09] [-1.21071638e-48 -6.37213974e-26 -5.05767235e-09] [ 3.83108741e-32 -6.37212505e-26 -5.05767235e-09] [ 2.55405827e-32 -6.37216304e-26 -5.05767235e-09]] stress = [ 2.61599810e-10 2.61599810e-10 2.38919168e-10 1.57427224e-25 -2.03936572e-35 -1.63162019e-50] energy per atom = -2.7746367362191307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0