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 11:07:20 -129.466135 2.356131 BFGS: 1 11:07:20 -129.822658 2.324911 BFGS: 2 11:07:20 -130.310977 2.269788 BFGS: 3 11:07:20 -130.756045 2.205368 BFGS: 4 11:07:20 -131.160653 2.132789 BFGS: 5 11:07:20 -131.527341 2.053209 BFGS: 6 11:07:20 -131.858640 1.967800 BFGS: 7 11:07:20 -132.157203 1.877727 BFGS: 8 11:07:20 -132.425836 1.784128 BFGS: 9 11:07:20 -132.667471 1.688046 BFGS: 10 11:07:20 -132.885092 1.590410 BFGS: 11 11:07:20 -133.081642 1.491978 BFGS: 12 11:07:20 -133.259929 1.393324 BFGS: 13 11:07:20 -133.422542 1.294840 BFGS: 14 11:07:20 -133.571790 1.196715 BFGS: 15 11:07:20 -133.709656 1.098984 BFGS: 16 11:07:20 -133.837775 1.001474 BFGS: 17 11:07:20 -133.957435 0.903929 BFGS: 18 11:07:20 -134.069594 0.805979 BFGS: 19 11:07:20 -134.174919 0.707258 BFGS: 20 11:07:20 -134.273828 0.607444 BFGS: 21 11:07:20 -134.366553 0.516586 BFGS: 22 11:07:20 -134.453188 0.520782 BFGS: 23 11:07:20 -134.533749 0.514472 BFGS: 24 11:07:20 -134.608212 0.496078 BFGS: 25 11:07:20 -134.676526 0.463284 BFGS: 26 11:07:20 -134.738606 0.412208 BFGS: 27 11:07:20 -134.794236 0.335259 BFGS: 28 11:07:20 -134.842477 0.212502 BFGS: 29 11:07:20 -134.867703 0.176057 BFGS: 30 11:07:20 -134.887856 0.107575 BFGS: 31 11:07:20 -134.894512 0.057417 BFGS: 32 11:07:20 -134.895635 0.055882 BFGS: 33 11:07:20 -134.896263 0.058364 BFGS: 34 11:07:20 -134.897050 0.052774 BFGS: 35 11:07:20 -134.897463 0.042423 BFGS: 36 11:07:20 -134.897617 0.035502 BFGS: 37 11:07:20 -134.897709 0.032465 BFGS: 38 11:07:20 -134.897859 0.030141 BFGS: 39 11:07:20 -134.898056 0.029739 BFGS: 40 11:07:20 -134.898250 0.031394 BFGS: 41 11:07:20 -134.898413 0.033095 BFGS: 42 11:07:20 -134.898602 0.032946 BFGS: 43 11:07:20 -134.898896 0.028466 BFGS: 44 11:07:20 -134.899269 0.020168 BFGS: 45 11:07:20 -134.899549 0.016752 BFGS: 46 11:07:20 -134.899659 0.012943 BFGS: 47 11:07:20 -134.899692 0.007167 BFGS: 48 11:07:20 -134.899711 0.003363 BFGS: 49 11:07:20 -134.899720 0.001420 BFGS: 50 11:07:20 -134.899722 0.000548 BFGS: 51 11:07:20 -134.899722 0.000105 BFGS: 52 11:07:20 -134.899722 0.000007 BFGS: 53 11:07:20 -134.899722 0.000000 BFGS: 54 11:07:20 -134.899722 0.000000 BFGS: 55 11:07:20 -134.899722 0.000000 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