element(s): ['Al', 'Mn'] AFLOW prototype label: A10B3_hP26_194_ahk_h Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9147', '1.0014025', '0.54068104', '0.88089429', '0.21116552', '0.065203773'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.45931896 0.91863792 0.25 ] [0.21116552 0.42233104 0.93479623] [0.11910571 0.23821142 0.25 ]] spacegroup = 194 cell = [[7.9147, 0, 0], [-3.95735, 6.8543312633327, 0], [0, 0, 7.9258]] ========================================= Step Time Energy fmax BFGS: 0 13:32:27 -129.466135 2.3562 BFGS: 1 13:32:27 -129.822660 2.3248 BFGS: 2 13:32:27 -130.310989 2.2699 BFGS: 3 13:32:27 -130.756041 2.2052 BFGS: 4 13:32:27 -131.160649 2.1329 BFGS: 5 13:32:27 -131.527364 2.0528 BFGS: 6 13:32:27 -131.858617 1.9673 BFGS: 7 13:32:27 -132.157207 1.8780 BFGS: 8 13:32:27 -132.425833 1.7847 BFGS: 9 13:32:27 -132.667446 1.6883 BFGS: 10 13:32:27 -132.885102 1.5910 BFGS: 11 13:32:27 -133.081630 1.4923 BFGS: 12 13:32:28 -133.259921 1.3933 BFGS: 13 13:32:28 -133.422514 1.2950 BFGS: 14 13:32:28 -133.571741 1.1966 BFGS: 15 13:32:28 -133.709632 1.0995 BFGS: 16 13:32:28 -133.837725 1.0010 BFGS: 17 13:32:28 -133.957428 0.9038 BFGS: 18 13:32:28 -134.069581 0.8063 BFGS: 19 13:32:28 -134.174890 0.7074 BFGS: 20 13:32:28 -134.273837 0.6071 BFGS: 21 13:32:28 -134.366564 0.5166 BFGS: 22 13:32:28 -134.453243 0.5206 BFGS: 23 13:32:28 -134.533708 0.5146 BFGS: 24 13:32:28 -134.608225 0.4959 BFGS: 25 13:32:28 -134.676514 0.4632 BFGS: 26 13:32:28 -134.738557 0.4124 BFGS: 27 13:32:28 -134.794239 0.3353 BFGS: 28 13:32:28 -134.842501 0.2122 BFGS: 29 13:32:28 -134.867671 0.1758 BFGS: 30 13:32:28 -134.887837 0.1070 BFGS: 31 13:32:28 -134.894511 0.0574 BFGS: 32 13:32:28 -134.895623 0.0560 BFGS: 33 13:32:28 -134.896254 0.0585 BFGS: 34 13:32:28 -134.897036 0.0528 BFGS: 35 13:32:28 -134.897447 0.0426 BFGS: 36 13:32:28 -134.897603 0.0356 BFGS: 37 13:32:28 -134.897695 0.0326 BFGS: 38 13:32:28 -134.897849 0.0302 BFGS: 39 13:32:28 -134.898047 0.0299 BFGS: 40 13:32:28 -134.898242 0.0316 BFGS: 41 13:32:28 -134.898405 0.0333 BFGS: 42 13:32:28 -134.898598 0.0331 BFGS: 43 13:32:28 -134.898896 0.0284 BFGS: 44 13:32:28 -134.899269 0.0202 BFGS: 45 13:32:28 -134.899545 0.0169 BFGS: 46 13:32:28 -134.899653 0.0130 BFGS: 47 13:32:28 -134.899688 0.0071 BFGS: 48 13:32:28 -134.899707 0.0033 BFGS: 49 13:32:28 -134.899716 0.0014 BFGS: 50 13:32:28 -134.899718 0.0005 BFGS: 51 13:32:28 -134.899718 0.0001 BFGS: 52 13:32:28 -134.899718 0.0000 BFGS: 53 13:32:28 -134.899718 0.0000 BFGS: 54 13:32:28 -134.899718 0.0000 BFGS: 55 13:32:28 -134.899718 0.0000 Minimization converged after 55 steps. Maximum force component: 5.074319953797061e-09 eV/Angstrom Maximum stress component: 3.571016242023321e-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', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.4547594 0.9095188 0.25 ] [0.0904812 0.5452406 0.25 ] [0.4547594 0.5452406 0.25 ] [0.5452406 0.0904812 0.75 ] [0.9095188 0.4547594 0.75 ] [0.5452406 0.4547594 0.75 ] [0.20394795 0.4078959 0.9315291 ] [0.5921041 0.79605205 0.9315291 ] [0.20394795 0.79605205 0.9315291 ] [0.79605205 0.5921041 0.4315291 ] [0.4078959 0.20394795 0.4315291 ] [0.79605205 0.20394795 0.4315291 ] [0.4078959 0.20394795 0.0684709 ] [0.79605205 0.5921041 0.0684709 ] [0.79605205 0.20394795 0.0684709 ] [0.5921041 0.79605205 0.5684709 ] [0.20394795 0.4078959 0.5684709 ] [0.20394795 0.79605205 0.5684709 ] [0.11759885 0.23519769 0.25 ] [0.76480231 0.88240115 0.25 ] [0.11759885 0.88240115 0.25 ] [0.88240115 0.76480231 0.75 ] [0.23519769 0.11759885 0.75 ] [0.88240115 0.11759885 0.75 ]] cellpar = Cell([[7.515637629465116, 6.449831866537959e-17, 3.14948563415145e-37], [-3.757818814732558, 6.508733112755049, 7.59383889092756e-37], [-4.553367781773311e-37, 3.7182952219160696e-36, 7.593218432537025]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.14194761e-25 -5.07431995e-09 -2.49583049e-31] [ 4.39448999e-09 2.53715998e-09 -4.36770335e-31] [-4.39448999e-09 2.53715998e-09 -1.24791524e-31] [ 9.27785068e-25 5.07431995e-09 2.49583049e-31] [-4.39448999e-09 -2.53715998e-09 3.74374573e-31] [ 4.39448999e-09 -2.53715998e-09 -1.24791524e-31] [-4.86448352e-25 -2.36494391e-09 3.03087629e-09] [ 2.04810150e-09 1.18247195e-09 3.03087629e-09] [-2.04810150e-09 1.18247195e-09 3.03087629e-09] [-1.08896159e-25 2.36494391e-09 3.03087629e-09] [-2.04810150e-09 -1.18247195e-09 3.03087629e-09] [ 2.04810150e-09 -1.18247195e-09 3.03087629e-09] [-2.04810150e-09 -1.18247195e-09 -3.03087629e-09] [ 6.93243506e-25 2.36494391e-09 -3.03087629e-09] [ 2.04810150e-09 -1.18247195e-09 -3.03087629e-09] [ 2.04810150e-09 1.18247195e-09 -3.03087629e-09] [ 1.08896159e-25 -2.36494391e-09 -3.03087629e-09] [-2.04810150e-09 1.18247195e-09 -3.03087629e-09] [-8.15858828e-26 -2.53482424e-10 2.49583049e-31] [ 2.19522218e-10 1.26741212e-10 2.70527546e-47] [-2.19522218e-10 1.26741212e-10 -1.24791524e-31] [ 8.15858828e-26 2.53482424e-10 2.49583049e-31] [-2.19522218e-10 -1.26741212e-10 -4.99166097e-31] [ 2.19522218e-10 -1.26741212e-10 -7.48749146e-31]] stress = [-1.51177620e-10 -1.51177620e-10 -3.57101624e-10 3.83580735e-35 -7.75535732e-35 1.27508806e-26] energy per atom = -5.11460272371057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0