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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 12:16:27 -85.122970 11.360516 BFGS: 1 12:16:27 -86.820895 11.277192 BFGS: 2 12:16:27 -88.505730 11.185900 BFGS: 3 12:16:27 -90.176245 11.086218 BFGS: 4 12:16:27 -91.831158 10.977817 BFGS: 5 12:16:27 -93.469147 10.860578 BFGS: 6 12:16:27 -95.088906 10.734822 BFGS: 7 12:16:27 -96.689193 10.601052 BFGS: 8 12:16:27 -98.268849 10.459845 BFGS: 9 12:16:27 -99.826805 10.311804 BFGS: 10 12:16:27 -101.362078 10.157489 BFGS: 11 12:16:27 -102.873760 9.997322 BFGS: 12 12:16:27 -104.360993 9.831527 BFGS: 13 12:16:27 -105.822937 9.660145 BFGS: 14 12:16:27 -107.258762 9.483256 BFGS: 15 12:16:27 -108.667629 9.300645 BFGS: 16 12:16:27 -110.048638 9.111676 BFGS: 17 12:16:27 -111.400763 8.915318 BFGS: 18 12:16:27 -112.722801 8.710293 BFGS: 19 12:16:27 -114.013344 8.495140 BFGS: 20 12:16:27 -115.270767 8.268461 BFGS: 21 12:16:27 -116.493241 8.028979 BFGS: 22 12:16:27 -117.678768 7.775664 BFGS: 23 12:16:27 -118.825208 7.507709 BFGS: 24 12:16:27 -119.930318 7.224513 BFGS: 25 12:16:27 -120.991776 6.925612 BFGS: 26 12:16:27 -122.007202 6.610713 BFGS: 27 12:16:27 -122.974187 6.279743 BFGS: 28 12:16:27 -123.890334 5.932978 BFGS: 29 12:16:27 -124.753325 5.571153 BFGS: 30 12:16:27 -125.560994 5.195593 BFGS: 31 12:16:27 -126.311407 4.808097 BFGS: 32 12:16:27 -127.002936 4.410862 BFGS: 33 12:16:27 -127.634299 4.006286 BFGS: 34 12:16:27 -128.204574 3.596748 BFGS: 35 12:16:27 -128.713182 3.184411 BFGS: 36 12:16:27 -129.159847 2.771092 BFGS: 37 12:16:27 -129.544529 2.358182 BFGS: 38 12:16:27 -129.867368 1.946627 BFGS: 39 12:16:27 -130.128612 1.536964 BFGS: 40 12:16:28 -130.328560 1.129343 BFGS: 41 12:16:28 -130.467511 0.723604 BFGS: 42 12:16:28 -130.545717 0.319328 BFGS: 43 12:16:28 -130.564669 0.000645 BFGS: 44 12:16:28 -130.564669 0.000003 BFGS: 45 12:16:28 -130.564669 0.000000 BFGS: 46 12:16:28 -130.564669 0.000000 Minimization converged after 46 steps. Maximum force component: 1.0646021297334339e-30 eV/Angstrom Maximum stress component: 1.8148499459476818e-15 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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.78672224e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.39423393e-67 1.21470383e-49] [0.00000000e+00 5.00000000e-01 2.73526985e-34] [4.85881531e-49 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([[5.632877337436544, -1.5776165547953595e-32, -2.9023575069844146e-33], [-1.291656905852862e-32, 5.632877337436544, -6.465402111440073e-18], [1.6100845909684936e-33, -6.465402111440069e-18, 5.632877337436544]]) 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] [-3.47152868e-31 -3.47152868e-32 -1.82255256e-31] [-4.33941085e-31 3.12437582e-31 1.06460213e-30] [-4.16583442e-31 -3.12437582e-31 3.24009344e-31] [-2.66150532e-31 1.47539969e-31 -8.21595122e-31] [ 1.04145861e-31 -4.74442253e-31 -1.04145861e-30] [-3.99225799e-31 2.60364651e-31 4.16583442e-31] [-3.93439918e-31 3.70296393e-31 1.62004672e-31] [ 2.89294057e-31 -4.62870491e-31 2.19863483e-31]] stress = [ 1.81484995e-15 1.81484995e-15 1.81484995e-15 -4.70580460e-32 -1.29490711e-34 1.01637157e-51] energy per atom = -8.160291841893818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0