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 12:16:39 -85.122973 11.360700 BFGS: 1 12:16:39 -86.820899 11.277256 BFGS: 2 12:16:39 -88.505728 11.185830 BFGS: 3 12:16:39 -90.176250 11.086174 BFGS: 4 12:16:39 -91.831160 10.977801 BFGS: 5 12:16:39 -93.469149 10.860271 BFGS: 6 12:16:39 -95.088912 10.734722 BFGS: 7 12:16:39 -96.689193 10.601017 BFGS: 8 12:16:39 -98.268852 10.459897 BFGS: 9 12:16:39 -99.826799 10.311554 BFGS: 10 12:16:39 -101.362079 10.157688 BFGS: 11 12:16:39 -102.873757 9.997121 BFGS: 12 12:16:39 -104.361000 9.831544 BFGS: 13 12:16:39 -105.822940 9.660179 BFGS: 14 12:16:39 -107.258768 9.483228 BFGS: 15 12:16:39 -108.667625 9.300812 BFGS: 16 12:16:39 -110.048651 9.111625 BFGS: 17 12:16:39 -111.400759 8.915269 BFGS: 18 12:16:39 -112.722801 8.710199 BFGS: 19 12:16:39 -114.013351 8.495325 BFGS: 20 12:16:39 -115.270783 8.268516 BFGS: 21 12:16:39 -116.493237 8.029038 BFGS: 22 12:16:39 -117.678786 7.775140 BFGS: 23 12:16:39 -118.825189 7.507157 BFGS: 24 12:16:39 -119.930310 7.223800 BFGS: 25 12:16:39 -120.991788 6.925661 BFGS: 26 12:16:39 -122.007197 6.610308 BFGS: 27 12:16:39 -122.974187 6.279548 BFGS: 28 12:16:39 -123.890322 5.932656 BFGS: 29 12:16:39 -124.753311 5.571763 BFGS: 30 12:16:39 -125.561008 5.195534 BFGS: 31 12:16:39 -126.311381 4.806828 BFGS: 32 12:16:39 -127.002966 4.410911 BFGS: 33 12:16:39 -127.634266 4.006795 BFGS: 34 12:16:39 -128.204580 3.596425 BFGS: 35 12:16:39 -128.713219 3.184370 BFGS: 36 12:16:39 -129.159831 2.771436 BFGS: 37 12:16:39 -129.544542 2.356922 BFGS: 38 12:16:39 -129.867347 1.948273 BFGS: 39 12:16:39 -130.128620 1.537621 BFGS: 40 12:16:39 -130.328601 1.128859 BFGS: 41 12:16:39 -130.467501 0.721918 BFGS: 42 12:16:39 -130.545702 0.318929 BFGS: 43 12:16:39 -130.564656 0.000870 BFGS: 44 12:16:40 -130.564657 0.000048 BFGS: 45 12:16:40 -130.564657 0.000000 BFGS: 46 12:16:40 -130.564657 0.000000 Minimization converged after 46 steps. Maximum force component: 3.74922083442479e-30 eV/Angstrom Maximum stress component: 1.2891245607980765e-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] [2.91531262e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.47058369e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.73529184e-34] [0.00000000e+00 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([[5.63283204876654, -6.457271540660778e-32, 7.970026328902899e-32], [-9.646460075164661e-32, 5.63283204876654, -2.0968469641669646e-17], [-1.0348072693839283e-32, -2.0968469641669668e-17, 5.63283204876654]]) 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] [ 7.00085989e-31 3.74922083e-30 -1.22948986e-30] [-2.31433385e-31 -3.07806402e-30 -1.61424786e-30] [ 4.86010108e-31 3.45992910e-30 7.57944335e-31] [-6.13298470e-31 -2.91027481e-30 1.59689036e-30] [ 3.12435070e-31 3.18220904e-30 1.17452443e-30] [-2.43728283e-31 -3.40207076e-30 8.10016847e-31] [-4.16580093e-31 -3.36156991e-30 -8.45455084e-31] [ 1.98164836e-31 2.82348730e-30 -1.88907500e-30]] stress = [ 1.28912456e-13 1.28912456e-13 1.28912456e-13 5.14112335e-29 -1.13306194e-34 -3.85459675e-50] energy per atom = -8.136395763251588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0