element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:36:10 -35.236788 9.8448 BFGS: 1 17:36:10 -35.887837 9.7232 BFGS: 2 17:36:10 -36.506789 9.6016 BFGS: 3 17:36:10 -37.099277 9.4901 BFGS: 4 17:36:10 -37.667046 9.3853 BFGS: 5 17:36:10 -38.211065 9.2804 BFGS: 6 17:36:10 -39.077513 9.1616 BFGS: 7 17:36:10 -40.000102 9.0391 BFGS: 8 17:36:10 -40.895819 8.9161 BFGS: 9 17:36:10 -41.766194 8.7994 BFGS: 10 17:36:10 -42.613048 8.6851 BFGS: 11 17:36:10 -43.437167 8.5771 BFGS: 12 17:36:10 -44.382908 8.4637 BFGS: 13 17:36:10 -45.356050 8.3470 BFGS: 14 17:36:10 -46.305908 8.2279 BFGS: 15 17:36:10 -47.232768 8.1062 BFGS: 16 17:36:10 -48.136830 7.9815 BFGS: 17 17:36:10 -49.018288 7.8540 BFGS: 18 17:36:10 -49.877295 7.7239 BFGS: 19 17:36:10 -50.713936 7.5911 BFGS: 20 17:36:10 -51.528218 7.4555 BFGS: 21 17:36:10 -52.320077 7.3167 BFGS: 22 17:36:10 -53.089453 7.1746 BFGS: 23 17:36:10 -53.836417 7.0325 BFGS: 24 17:36:10 -54.560921 6.8906 BFGS: 25 17:36:10 -55.263382 6.7529 BFGS: 26 17:36:10 -55.944478 6.6165 BFGS: 27 17:36:10 -56.604717 6.4828 BFGS: 28 17:36:10 -57.244084 6.3502 BFGS: 29 17:36:10 -57.862779 6.2192 BFGS: 30 17:36:10 -58.460754 6.0868 BFGS: 31 17:36:10 -59.038096 5.9530 BFGS: 32 17:36:10 -59.594932 5.8177 BFGS: 33 17:36:10 -60.131425 5.6807 BFGS: 34 17:36:10 -60.647746 5.5415 BFGS: 35 17:36:10 -61.144031 5.3999 BFGS: 36 17:36:10 -61.620553 5.2565 BFGS: 37 17:36:10 -62.077489 5.1115 BFGS: 38 17:36:10 -62.515046 4.9650 BFGS: 39 17:36:10 -62.933467 4.8176 BFGS: 40 17:36:10 -63.332968 4.6700 BFGS: 41 17:36:10 -63.968898 4.5172 BFGS: 42 17:36:10 -64.629901 4.3655 BFGS: 43 17:36:10 -65.271000 4.2149 BFGS: 44 17:36:10 -65.892350 4.0689 BFGS: 45 17:36:10 -66.493993 3.9356 BFGS: 46 17:36:10 -67.076089 3.8033 BFGS: 47 17:36:10 -67.638522 3.6711 BFGS: 48 17:36:10 -68.181115 3.5391 BFGS: 49 17:36:10 -68.703757 3.4076 BFGS: 50 17:36:10 -69.206394 3.2766 BFGS: 51 17:36:10 -69.688955 3.1458 BFGS: 52 17:36:10 -70.151405 3.0148 BFGS: 53 17:36:10 -70.593589 2.8835 BFGS: 54 17:36:10 -71.014517 2.7522 BFGS: 55 17:36:10 -71.413508 2.6212 BFGS: 56 17:36:10 -71.790951 2.4906 BFGS: 57 17:36:10 -72.147185 2.3600 BFGS: 58 17:36:10 -72.482429 2.2296 BFGS: 59 17:36:10 -72.797015 2.0994 BFGS: 60 17:36:10 -73.091352 1.9693 BFGS: 61 17:36:10 -73.365807 1.8395 BFGS: 62 17:36:10 -73.620689 1.7107 BFGS: 63 17:36:10 -73.856097 1.5832 BFGS: 64 17:36:10 -74.072377 1.4572 BFGS: 65 17:36:10 -74.269970 1.3328 BFGS: 66 17:36:10 -74.449110 1.2092 BFGS: 67 17:36:11 -74.610048 1.0861 BFGS: 68 17:36:11 -74.753159 0.9636 BFGS: 69 17:36:11 -74.878722 0.8423 BFGS: 70 17:36:11 -74.986972 0.7221 BFGS: 71 17:36:11 -75.078242 0.6031 BFGS: 72 17:36:11 -75.153012 0.4854 BFGS: 73 17:36:11 -75.211802 0.3689 BFGS: 74 17:36:11 -75.255136 0.2578 BFGS: 75 17:36:11 -75.283723 0.1606 BFGS: 76 17:36:11 -75.298806 0.1022 BFGS: 77 17:36:11 -75.303331 0.0997 BFGS: 78 17:36:11 -75.308031 0.0900 BFGS: 79 17:36:11 -75.318632 0.1092 BFGS: 80 17:36:11 -75.327357 0.1096 BFGS: 81 17:36:11 -75.332416 0.0723 BFGS: 82 17:36:11 -75.334210 0.0454 BFGS: 83 17:36:11 -75.335012 0.0439 BFGS: 84 17:36:11 -75.335908 0.0424 BFGS: 85 17:36:11 -75.336494 0.0413 BFGS: 86 17:36:11 -75.336810 0.0523 BFGS: 87 17:36:11 -75.337036 0.0581 BFGS: 88 17:36:11 -75.337287 0.0585 BFGS: 89 17:36:11 -75.337548 0.0520 BFGS: 90 17:36:11 -75.337825 0.0403 BFGS: 91 17:36:11 -75.338187 0.0423 BFGS: 92 17:36:11 -75.338690 0.0399 BFGS: 93 17:36:11 -75.339210 0.0269 BFGS: 94 17:36:11 -75.339514 0.0152 BFGS: 95 17:36:11 -75.339614 0.0121 BFGS: 96 17:36:11 -75.339647 0.0068 BFGS: 97 17:36:11 -75.339664 0.0027 BFGS: 98 17:36:11 -75.339669 0.0011 BFGS: 99 17:36:11 -75.339670 0.0006 BFGS: 100 17:36:11 -75.339670 0.0002 BFGS: 101 17:36:11 -75.339670 0.0001 BFGS: 102 17:36:11 -75.339670 0.0001 BFGS: 103 17:36:11 -75.339670 0.0001 BFGS: 104 17:36:11 -75.339670 0.0001 BFGS: 105 17:36:11 -75.339670 0.0000 BFGS: 106 17:36:11 -75.339670 0.0000 BFGS: 107 17:36:11 -75.339670 0.0000 BFGS: 108 17:36:11 -75.339670 0.0000 BFGS: 109 17:36:11 -75.339670 0.0000 BFGS: 110 17:36:11 -75.339670 0.0000 BFGS: 111 17:36:11 -75.339670 0.0000 BFGS: 112 17:36:11 -75.339670 0.0000 Minimization converged after 112 steps. Maximum force component: 5.9106054842432854e-09 eV/Angstrom Maximum stress component: 9.837021439528131e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[3.91813862e-01 3.91813862e-01 0.00000000e+00] [6.08186138e-01 6.08186138e-01 4.60733667e-33] [1.08186138e-01 8.91813862e-01 5.00000000e-01] [8.91813862e-01 1.08186138e-01 5.00000000e-01] [4.73100294e-01 1.30909223e-01 0.00000000e+00] [5.26899706e-01 8.69090777e-01 5.75917084e-33] [3.69090777e-01 9.73100294e-01 5.00000000e-01] [6.30909223e-01 2.68997060e-02 5.00000000e-01] [2.68997060e-02 6.30909223e-01 5.00000000e-01] [9.73100294e-01 3.69090777e-01 5.00000000e-01] [1.30909223e-01 4.73100294e-01 1.20942588e-32] [8.69090777e-01 5.26899706e-01 0.00000000e+00] [7.50901958e-01 6.05337806e-02 0.00000000e+00] [2.49098042e-01 9.39466219e-01 2.18848492e-32] [4.39466219e-01 2.50901958e-01 5.00000000e-01] [5.60533781e-01 7.49098042e-01 5.00000000e-01] [7.49098042e-01 5.60533781e-01 5.00000000e-01] [2.50901958e-01 4.39466219e-01 5.00000000e-01] [6.05337806e-02 7.50901958e-01 0.00000000e+00] [9.39466219e-01 2.49098042e-01 4.89529521e-33] [1.93863169e-01 1.93863169e-01 2.52252147e-01] [8.06136831e-01 8.06136831e-01 2.52252147e-01] [3.06136831e-01 6.93863169e-01 7.52252147e-01] [6.93863169e-01 3.06136831e-01 7.52252147e-01] [3.06136831e-01 6.93863169e-01 2.47747853e-01] [6.93863169e-01 3.06136831e-01 2.47747853e-01] [1.93863169e-01 1.93863169e-01 7.47747853e-01] [8.06136831e-01 8.06136831e-01 7.47747853e-01]] cellpar = Cell([[10.049539955953287, 1.2533680614014623e-35, -9.142245650162289e-32], [4.0230003296930864e-36, 10.049539955953286, 3.990942878666728e-17], [-1.8789444185523758e-31, 2.141005764137523e-17, 5.350575628091548]]) forces = [[-5.91060548e-09 -5.91060548e-09 -2.34726057e-26] [ 5.91060548e-09 5.91060548e-09 2.34726057e-26] [ 5.91060548e-09 -5.91060548e-09 -2.34726057e-26] [-5.91060548e-09 5.91060548e-09 2.34726057e-26] [ 4.23390313e-10 3.02301237e-09 1.20051960e-26] [-4.23390313e-10 -3.02301237e-09 -1.20051795e-26] [-3.02301237e-09 4.23390313e-10 1.68138043e-27] [ 3.02301237e-09 -4.23390313e-10 -1.68139692e-27] [-4.23390313e-10 3.02301237e-09 1.20051795e-26] [ 4.23390313e-10 -3.02301237e-09 -1.20051960e-26] [ 3.02301237e-09 4.23390313e-10 1.68139692e-27] [-3.02301237e-09 -4.23390313e-10 -1.68138043e-27] [-4.83962423e-09 -3.44384047e-09 -1.36764177e-26] [ 4.83962423e-09 3.44384047e-09 1.36764177e-26] [ 3.44384047e-09 -4.83962423e-09 -1.92194508e-26] [-3.44384047e-09 4.83962423e-09 1.92194508e-26] [ 4.83962423e-09 -3.44384047e-09 -1.36764177e-26] [-4.83962423e-09 3.44384047e-09 1.36764177e-26] [-3.44384047e-09 -4.83962423e-09 -1.92194508e-26] [ 3.44384047e-09 4.83962423e-09 1.92194508e-26] [-5.98130983e-10 -5.98130983e-10 3.70308681e-09] [ 5.98130983e-10 5.98130983e-10 3.70308681e-09] [ 5.98130983e-10 -5.98130983e-10 3.70308681e-09] [-5.98130983e-10 5.98130983e-10 3.70308681e-09] [ 5.98130983e-10 -5.98130983e-10 -3.70308681e-09] [-5.98130983e-10 5.98130983e-10 -3.70308681e-09] [-5.98130983e-10 -5.98130983e-10 -3.70308681e-09] [ 5.98130983e-10 5.98130983e-10 -3.70308681e-09]] stress = [-9.83702144e-11 -9.83702144e-11 -6.04502771e-11 -2.12058621e-26 -2.85267923e-42 -4.85331609e-58] energy per atom = -0.33197947837965863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0