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 11:07:36 -129.466135 2.356219 BFGS: 1 11:07:36 -129.822660 2.324821 BFGS: 2 11:07:36 -130.310989 2.269889 BFGS: 3 11:07:36 -130.756041 2.205201 BFGS: 4 11:07:36 -131.160649 2.132897 BFGS: 5 11:07:36 -131.527364 2.052808 BFGS: 6 11:07:36 -131.858617 1.967331 BFGS: 7 11:07:36 -132.157207 1.878046 BFGS: 8 11:07:36 -132.425833 1.784690 BFGS: 9 11:07:36 -132.667446 1.688270 BFGS: 10 11:07:36 -132.885102 1.590990 BFGS: 11 11:07:36 -133.081630 1.492308 BFGS: 12 11:07:36 -133.259921 1.393303 BFGS: 13 11:07:36 -133.422514 1.294965 BFGS: 14 11:07:36 -133.571741 1.196593 BFGS: 15 11:07:36 -133.709632 1.099513 BFGS: 16 11:07:36 -133.837725 1.001045 BFGS: 17 11:07:36 -133.957428 0.903832 BFGS: 18 11:07:36 -134.069581 0.806293 BFGS: 19 11:07:36 -134.174890 0.707405 BFGS: 20 11:07:36 -134.273837 0.607096 BFGS: 21 11:07:37 -134.366564 0.516600 BFGS: 22 11:07:37 -134.453243 0.520604 BFGS: 23 11:07:37 -134.533708 0.514590 BFGS: 24 11:07:37 -134.608225 0.495901 BFGS: 25 11:07:37 -134.676514 0.463242 BFGS: 26 11:07:37 -134.738557 0.412387 BFGS: 27 11:07:37 -134.794239 0.335266 BFGS: 28 11:07:37 -134.842501 0.212190 BFGS: 29 11:07:37 -134.867671 0.175834 BFGS: 30 11:07:37 -134.887837 0.106984 BFGS: 31 11:07:37 -134.894511 0.057403 BFGS: 32 11:07:37 -134.895623 0.056034 BFGS: 33 11:07:37 -134.896254 0.058460 BFGS: 34 11:07:37 -134.897036 0.052773 BFGS: 35 11:07:37 -134.897447 0.042573 BFGS: 36 11:07:37 -134.897603 0.035622 BFGS: 37 11:07:37 -134.897695 0.032616 BFGS: 38 11:07:37 -134.897849 0.030242 BFGS: 39 11:07:37 -134.898047 0.029894 BFGS: 40 11:07:37 -134.898242 0.031634 BFGS: 41 11:07:37 -134.898405 0.033340 BFGS: 42 11:07:37 -134.898598 0.033106 BFGS: 43 11:07:37 -134.898896 0.028405 BFGS: 44 11:07:37 -134.899269 0.020216 BFGS: 45 11:07:37 -134.899545 0.016853 BFGS: 46 11:07:37 -134.899653 0.012982 BFGS: 47 11:07:37 -134.899688 0.007148 BFGS: 48 11:07:37 -134.899707 0.003326 BFGS: 49 11:07:37 -134.899716 0.001384 BFGS: 50 11:07:37 -134.899718 0.000532 BFGS: 51 11:07:37 -134.899718 0.000097 BFGS: 52 11:07:37 -134.899718 0.000006 BFGS: 53 11:07:37 -134.899718 0.000000 BFGS: 54 11:07:37 -134.899718 0.000000 BFGS: 55 11:07:37 -134.899718 0.000000 Minimization converged after 55 steps. Maximum force component: 5.074325059354768e-09 eV/Angstrom Maximum stress component: 3.571032346611642e-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] [4.55096242e-52 8.21285698e-52 5.00000000e-01] [4.54759398e-01 9.09518796e-01 2.50000000e-01] [9.04812036e-02 5.45240602e-01 2.50000000e-01] [4.54759398e-01 5.45240602e-01 2.50000000e-01] [5.45240602e-01 9.04812036e-02 7.50000000e-01] [9.09518796e-01 4.54759398e-01 7.50000000e-01] [5.45240602e-01 4.54759398e-01 7.50000000e-01] [2.03947949e-01 4.07895898e-01 9.31529103e-01] [5.92104102e-01 7.96052051e-01 9.31529103e-01] [2.03947949e-01 7.96052051e-01 9.31529103e-01] [7.96052051e-01 5.92104102e-01 4.31529103e-01] [4.07895898e-01 2.03947949e-01 4.31529103e-01] [7.96052051e-01 2.03947949e-01 4.31529103e-01] [4.07895898e-01 2.03947949e-01 6.84708970e-02] [7.96052051e-01 5.92104102e-01 6.84708970e-02] [7.96052051e-01 2.03947949e-01 6.84708970e-02] [5.92104102e-01 7.96052051e-01 5.68470897e-01] [2.03947949e-01 4.07895898e-01 5.68470897e-01] [2.03947949e-01 7.96052051e-01 5.68470897e-01] [1.17598845e-01 2.35197690e-01 2.50000000e-01] [7.64802310e-01 8.82401155e-01 2.50000000e-01] [1.17598845e-01 8.82401155e-01 2.50000000e-01] [8.82401155e-01 7.64802310e-01 7.50000000e-01] [2.35197690e-01 1.17598845e-01 7.50000000e-01] [8.82401155e-01 1.17598845e-01 7.50000000e-01]] cellpar = Cell([[7.515637629465114, 4.9004355952647134e-17, -6.1592972985904335e-37], [-3.757818814732557, 6.508733112755043, -7.327412824600205e-37], [-1.7346548720797533e-36, 1.330720251934844e-35, 7.593218432537024]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.67189039e-25 -5.07432506e-09 1.24791524e-31] [ 4.39449441e-09 2.53716253e-09 -1.87187286e-31] [-4.39449441e-09 2.53716253e-09 -1.87187286e-31] [ 9.67189039e-25 5.07432506e-09 -8.11353176e-46] [-4.39449441e-09 -2.53716253e-09 2.49583049e-31] [ 4.39449441e-09 -2.53716253e-09 4.55341906e-47] [-4.74501246e-26 -2.36492946e-09 3.03087232e-09] [ 2.04808899e-09 1.18246473e-09 3.03087232e-09] [-2.04808899e-09 1.18246473e-09 3.03087232e-09] [-7.67210014e-25 2.36492946e-09 3.03087232e-09] [-2.04808899e-09 -1.18246473e-09 3.03087232e-09] [ 2.04808899e-09 -1.18246473e-09 3.03087232e-09] [-2.04808899e-09 -1.18246473e-09 -3.03087232e-09] [ 2.41724804e-25 2.36492946e-09 -3.03087232e-09] [ 2.04808899e-09 -1.18246473e-09 -3.03087232e-09] [ 2.04808899e-09 1.18246473e-09 -3.03087232e-09] [ 1.59345029e-25 -2.36492946e-09 -3.03087232e-09] [-2.04808899e-09 1.18246473e-09 -3.03087232e-09] [-4.63436576e-26 -2.53452711e-10 2.49583049e-31] [ 2.19496486e-10 1.26726355e-10 -2.49583049e-31] [-2.19496486e-10 1.26726355e-10 1.24791524e-31] [-5.35513073e-27 2.53452711e-10 -4.05255200e-47] [-2.19496486e-10 -1.26726355e-10 4.99166097e-31] [ 2.19496486e-10 -1.26726355e-10 -4.99166097e-31]] stress = [-1.51180001e-10 -1.51180001e-10 -3.57103235e-10 -2.49400949e-34 1.43991705e-34 3.12873068e-26] energy per atom = -5.114602723710579 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0