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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 12:32:56 -129.466135 2.3561 BFGS: 1 12:32:56 -129.822658 2.3249 BFGS: 2 12:32:56 -130.310977 2.2698 BFGS: 3 12:32:56 -130.756045 2.2054 BFGS: 4 12:32:56 -131.160653 2.1328 BFGS: 5 12:32:56 -131.527341 2.0532 BFGS: 6 12:32:56 -131.858640 1.9678 BFGS: 7 12:32:56 -132.157203 1.8777 BFGS: 8 12:32:56 -132.425836 1.7841 BFGS: 9 12:32:56 -132.667471 1.6880 BFGS: 10 12:32:56 -132.885092 1.5904 BFGS: 11 12:32:56 -133.081642 1.4920 BFGS: 12 12:32:56 -133.259929 1.3933 BFGS: 13 12:32:56 -133.422542 1.2948 BFGS: 14 12:32:56 -133.571790 1.1967 BFGS: 15 12:32:56 -133.709656 1.0990 BFGS: 16 12:32:56 -133.837775 1.0015 BFGS: 17 12:32:56 -133.957435 0.9039 BFGS: 18 12:32:56 -134.069594 0.8060 BFGS: 19 12:32:56 -134.174919 0.7073 BFGS: 20 12:32:56 -134.273828 0.6074 BFGS: 21 12:32:56 -134.366553 0.5166 BFGS: 22 12:32:56 -134.453188 0.5208 BFGS: 23 12:32:56 -134.533749 0.5145 BFGS: 24 12:32:56 -134.608212 0.4961 BFGS: 25 12:32:56 -134.676526 0.4633 BFGS: 26 12:32:56 -134.738606 0.4122 BFGS: 27 12:32:56 -134.794236 0.3353 BFGS: 28 12:32:56 -134.842477 0.2125 BFGS: 29 12:32:56 -134.867703 0.1761 BFGS: 30 12:32:56 -134.887856 0.1076 BFGS: 31 12:32:56 -134.894512 0.0574 BFGS: 32 12:32:56 -134.895635 0.0559 BFGS: 33 12:32:56 -134.896263 0.0584 BFGS: 34 12:32:56 -134.897050 0.0528 BFGS: 35 12:32:57 -134.897463 0.0424 BFGS: 36 12:32:57 -134.897617 0.0355 BFGS: 37 12:32:57 -134.897709 0.0325 BFGS: 38 12:32:57 -134.897859 0.0301 BFGS: 39 12:32:57 -134.898056 0.0297 BFGS: 40 12:32:57 -134.898250 0.0314 BFGS: 41 12:32:57 -134.898413 0.0331 BFGS: 42 12:32:57 -134.898602 0.0329 BFGS: 43 12:32:57 -134.898896 0.0285 BFGS: 44 12:32:57 -134.899269 0.0202 BFGS: 45 12:32:57 -134.899549 0.0168 BFGS: 46 12:32:57 -134.899659 0.0129 BFGS: 47 12:32:57 -134.899692 0.0072 BFGS: 48 12:32:57 -134.899711 0.0034 BFGS: 49 12:32:57 -134.899720 0.0014 BFGS: 50 12:32:57 -134.899722 0.0005 BFGS: 51 12:32:57 -134.899722 0.0001 BFGS: 52 12:32:57 -134.899722 0.0000 BFGS: 53 12:32:57 -134.899722 0.0000 BFGS: 54 12:32:57 -134.899722 0.0000 BFGS: 55 12:32:57 -134.899722 0.0000 Minimization converged after 55 steps. Maximum force component: 5.492399237318834e-09 eV/Angstrom Maximum stress component: 3.816217050653817e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.94193005e-53 2.56653050e-52 5.00000000e-01] [4.54759017e-01 9.09518034e-01 2.50000000e-01] [9.04819661e-02 5.45240983e-01 2.50000000e-01] [4.54759017e-01 5.45240983e-01 2.50000000e-01] [5.45240983e-01 9.04819661e-02 7.50000000e-01] [9.09518034e-01 4.54759017e-01 7.50000000e-01] [5.45240983e-01 4.54759017e-01 7.50000000e-01] [2.03947888e-01 4.07895776e-01 9.31528535e-01] [5.92104224e-01 7.96052112e-01 9.31528535e-01] [2.03947888e-01 7.96052112e-01 9.31528535e-01] [7.96052112e-01 5.92104224e-01 4.31528535e-01] [4.07895776e-01 2.03947888e-01 4.31528535e-01] [7.96052112e-01 2.03947888e-01 4.31528535e-01] [4.07895776e-01 2.03947888e-01 6.84714653e-02] [7.96052112e-01 5.92104224e-01 6.84714653e-02] [7.96052112e-01 2.03947888e-01 6.84714653e-02] [5.92104224e-01 7.96052112e-01 5.68471465e-01] [2.03947888e-01 4.07895776e-01 5.68471465e-01] [2.03947888e-01 7.96052112e-01 5.68471465e-01] [1.17598232e-01 2.35196464e-01 2.50000000e-01] [7.64803536e-01 8.82401768e-01 2.50000000e-01] [1.17598232e-01 8.82401768e-01 2.50000000e-01] [8.82401768e-01 7.64803536e-01 7.50000000e-01] [2.35196464e-01 1.17598232e-01 7.50000000e-01] [8.82401768e-01 1.17598232e-01 7.50000000e-01]] cellpar = Cell([[7.515600460531245, -1.0846888356754086e-18, 1.545971442491391e-36], [-3.7578002302656226, 6.508700923514087, 1.3245211624437087e-36], [1.8043861212331222e-36, 3.154828257061486e-36, 7.5932170350730495]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.71535183e-25 -5.49239924e-09 -1.87187252e-31] [ 4.75655727e-09 2.74619962e-09 -1.24791501e-31] [-4.75655727e-09 2.74619962e-09 -9.34359532e-47] [-9.71535183e-25 5.49239924e-09 6.23957507e-32] [-4.75655727e-09 -2.74619962e-09 -1.24791501e-31] [ 4.75655727e-09 -2.74619962e-09 9.34359532e-47] [-2.15475441e-25 -2.55215265e-09 3.74002389e-09] [ 2.21022903e-09 1.27607632e-09 3.74002389e-09] [-2.21022903e-09 1.27607632e-09 3.74002389e-09] [-7.80936021e-25 2.55215265e-09 3.74002389e-09] [-2.21022903e-09 -1.27607632e-09 3.74002389e-09] [ 2.21022903e-09 -1.27607632e-09 3.74002389e-09] [-2.21022903e-09 -1.27607632e-09 -3.74002389e-09] [ 6.29065747e-25 2.55215265e-09 -3.74002389e-09] [ 2.21022903e-09 -1.27607632e-09 -3.74002389e-09] [ 2.21022903e-09 1.27607632e-09 -3.74002389e-09] [ 3.92388584e-25 -2.55215265e-09 -3.74002389e-09] [-2.21022903e-09 1.27607632e-09 -3.74002389e-09] [ 1.57245122e-26 -1.17852729e-10 -1.24791501e-31] [ 1.02063457e-10 5.89263645e-11 2.49583003e-31] [-1.02063457e-10 5.89263645e-11 1.24791501e-31] [-3.58240476e-27 1.17852729e-10 1.24791501e-31] [-1.02063457e-10 -5.89263645e-11 -2.49583003e-31] [ 1.02063457e-10 -5.89263645e-11 -1.24791501e-31]] stress = [-1.65590844e-10 -1.65590844e-10 -3.81621705e-10 -3.17729682e-47 2.87984888e-34 -6.32939427e-26] energy per atom = -5.1884508584425735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0