element(s): ['Al', 'Mn'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5024'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.5024, 0, 0], [0, 6.5024, 0], [0, 0, 6.5024]] ========================================= Step Time Energy fmax BFGS: 0 13:53:19 -85.122973 11.3607 BFGS: 1 13:53:19 -86.820899 11.2773 BFGS: 2 13:53:19 -88.505728 11.1858 BFGS: 3 13:53:19 -90.176250 11.0862 BFGS: 4 13:53:20 -91.831160 10.9778 BFGS: 5 13:53:20 -93.469149 10.8603 BFGS: 6 13:53:20 -95.088912 10.7347 BFGS: 7 13:53:20 -96.689193 10.6010 BFGS: 8 13:53:20 -98.268852 10.4599 BFGS: 9 13:53:20 -99.826799 10.3116 BFGS: 10 13:53:20 -101.362079 10.1577 BFGS: 11 13:53:20 -102.873757 9.9971 BFGS: 12 13:53:20 -104.361000 9.8315 BFGS: 13 13:53:20 -105.822940 9.6602 BFGS: 14 13:53:20 -107.258768 9.4832 BFGS: 15 13:53:20 -108.667625 9.3008 BFGS: 16 13:53:20 -110.048651 9.1116 BFGS: 17 13:53:20 -111.400759 8.9153 BFGS: 18 13:53:20 -112.722801 8.7102 BFGS: 19 13:53:20 -114.013351 8.4953 BFGS: 20 13:53:20 -115.270783 8.2685 BFGS: 21 13:53:20 -116.493237 8.0290 BFGS: 22 13:53:20 -117.678786 7.7751 BFGS: 23 13:53:20 -118.825189 7.5072 BFGS: 24 13:53:20 -119.930310 7.2238 BFGS: 25 13:53:20 -120.991788 6.9257 BFGS: 26 13:53:20 -122.007197 6.6103 BFGS: 27 13:53:20 -122.974187 6.2795 BFGS: 28 13:53:20 -123.890322 5.9327 BFGS: 29 13:53:20 -124.753311 5.5718 BFGS: 30 13:53:20 -125.561008 5.1955 BFGS: 31 13:53:20 -126.311381 4.8068 BFGS: 32 13:53:20 -127.002966 4.4109 BFGS: 33 13:53:20 -127.634266 4.0068 BFGS: 34 13:53:20 -128.204580 3.5964 BFGS: 35 13:53:20 -128.713219 3.1844 BFGS: 36 13:53:20 -129.159831 2.7714 BFGS: 37 13:53:20 -129.544542 2.3569 BFGS: 38 13:53:20 -129.867347 1.9483 BFGS: 39 13:53:20 -130.128620 1.5376 BFGS: 40 13:53:20 -130.328601 1.1289 BFGS: 41 13:53:20 -130.467501 0.7219 BFGS: 42 13:53:20 -130.545702 0.3189 BFGS: 43 13:53:20 -130.564656 0.0009 BFGS: 44 13:53:20 -130.564657 0.0000 BFGS: 45 13:53:20 -130.564657 0.0000 BFGS: 46 13:53:20 -130.564657 0.0000 Minimization converged after 46 steps. Maximum force component: 1.8977537556964983e-30 eV/Angstrom Maximum stress component: 1.2700263558864902e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.64414078e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.73529184e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.05043277e-67 0.00000000e+00] [1.70059903e-48 5.00000000e-01 2.73529184e-34] [1.21471359e-48 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.632832048766539, -8.451354557476907e-33, 1.6653191907255555e-32], [-1.6841153239006298e-32, 5.632832048766539, 1.4028439224535044e-17], [-1.0342126161827752e-32, 1.4028439224535103e-17, 5.632832048766539]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.05008423e-31 -1.40017198e-30 1.20200714e-30] [ 5.78583462e-33 1.16005984e-30 -4.62866770e-32] [-3.76079250e-31 -1.06459357e-30 -1.08773691e-30] [ 5.78583462e-32 1.89775376e-30 2.66148393e-31] [ 1.85146708e-31 -1.20345360e-30 -1.27288362e-31] [-5.20725116e-32 1.59689036e-30 -4.62866770e-31] [-1.27288362e-31 1.25263320e-30 5.67011793e-31] [-7.52158501e-32 -1.24974028e-30 -3.76079250e-32]] stress = [1.27002636e-13 1.27002636e-13 1.27002636e-13 1.91074069e-29 2.26612389e-34 3.82505012e-50] energy per atom = -8.136395763251592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0