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 15:57:22 -85.122973 11.360700 BFGS: 1 15:57:22 -86.820899 11.277256 BFGS: 2 15:57:22 -88.505728 11.185830 BFGS: 3 15:57:22 -90.176250 11.086174 BFGS: 4 15:57:22 -91.831160 10.977801 BFGS: 5 15:57:22 -93.469149 10.860271 BFGS: 6 15:57:22 -95.088912 10.734722 BFGS: 7 15:57:22 -96.689193 10.601017 BFGS: 8 15:57:22 -98.268852 10.459897 BFGS: 9 15:57:22 -99.826799 10.311554 BFGS: 10 15:57:22 -101.362079 10.157688 BFGS: 11 15:57:22 -102.873757 9.997121 BFGS: 12 15:57:22 -104.361000 9.831544 BFGS: 13 15:57:22 -105.822940 9.660179 BFGS: 14 15:57:22 -107.258768 9.483228 BFGS: 15 15:57:23 -108.667625 9.300812 BFGS: 16 15:57:23 -110.048651 9.111625 BFGS: 17 15:57:23 -111.400759 8.915269 BFGS: 18 15:57:23 -112.722801 8.710199 BFGS: 19 15:57:23 -114.013351 8.495325 BFGS: 20 15:57:23 -115.270783 8.268516 BFGS: 21 15:57:23 -116.493237 8.029038 BFGS: 22 15:57:23 -117.678786 7.775140 BFGS: 23 15:57:23 -118.825189 7.507157 BFGS: 24 15:57:23 -119.930310 7.223800 BFGS: 25 15:57:23 -120.991788 6.925661 BFGS: 26 15:57:23 -122.007197 6.610308 BFGS: 27 15:57:23 -122.974187 6.279548 BFGS: 28 15:57:23 -123.890322 5.932656 BFGS: 29 15:57:23 -124.753311 5.571763 BFGS: 30 15:57:23 -125.561008 5.195534 BFGS: 31 15:57:23 -126.311381 4.806828 BFGS: 32 15:57:23 -127.002966 4.410911 BFGS: 33 15:57:23 -127.634266 4.006795 BFGS: 34 15:57:23 -128.204580 3.596425 BFGS: 35 15:57:23 -128.713219 3.184370 BFGS: 36 15:57:23 -129.159831 2.771436 BFGS: 37 15:57:23 -129.544542 2.356922 BFGS: 38 15:57:23 -129.867347 1.948273 BFGS: 39 15:57:23 -130.128620 1.537621 BFGS: 40 15:57:23 -130.328601 1.128859 BFGS: 41 15:57:23 -130.467501 0.721918 BFGS: 42 15:57:23 -130.545702 0.318929 BFGS: 43 15:57:23 -130.564656 0.000870 BFGS: 44 15:57:23 -130.564657 0.000048 BFGS: 45 15:57:23 -130.564657 0.000000 BFGS: 46 15:57:23 -130.564657 0.000000 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