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 10:56:23 -35.236788 9.844760 BFGS: 1 10:56:24 -35.887837 9.723155 BFGS: 2 10:56:24 -36.506789 9.601620 BFGS: 3 10:56:24 -37.099277 9.490055 BFGS: 4 10:56:24 -37.667046 9.385293 BFGS: 5 10:56:24 -38.211065 9.280355 BFGS: 6 10:56:24 -39.077513 9.161641 BFGS: 7 10:56:25 -40.000102 9.039127 BFGS: 8 10:56:25 -40.895819 8.916132 BFGS: 9 10:56:25 -41.766194 8.799362 BFGS: 10 10:56:25 -42.613048 8.685080 BFGS: 11 10:56:25 -43.437167 8.577134 BFGS: 12 10:56:25 -44.382908 8.463720 BFGS: 13 10:56:26 -45.356050 8.347002 BFGS: 14 10:56:26 -46.305908 8.227876 BFGS: 15 10:56:26 -47.232768 8.106155 BFGS: 16 10:56:26 -48.136830 7.981470 BFGS: 17 10:56:26 -49.018288 7.853955 BFGS: 18 10:56:26 -49.877295 7.723880 BFGS: 19 10:56:27 -50.713936 7.591139 BFGS: 20 10:56:27 -51.528218 7.455470 BFGS: 21 10:56:27 -52.320077 7.316701 BFGS: 22 10:56:27 -53.089453 7.174636 BFGS: 23 10:56:27 -53.836417 7.032459 BFGS: 24 10:56:27 -54.560921 6.890579 BFGS: 25 10:56:28 -55.263382 6.752864 BFGS: 26 10:56:28 -55.944478 6.616477 BFGS: 27 10:56:28 -56.604717 6.482790 BFGS: 28 10:56:28 -57.244084 6.350208 BFGS: 29 10:56:28 -57.862779 6.219163 BFGS: 30 10:56:28 -58.460754 6.086784 BFGS: 31 10:56:29 -59.038096 5.952973 BFGS: 32 10:56:29 -59.594932 5.817674 BFGS: 33 10:56:29 -60.131425 5.680675 BFGS: 34 10:56:29 -60.647746 5.541547 BFGS: 35 10:56:29 -61.144031 5.399856 BFGS: 36 10:56:29 -61.620553 5.256545 BFGS: 37 10:56:30 -62.077489 5.111487 BFGS: 38 10:56:30 -62.515046 4.964986 BFGS: 39 10:56:30 -62.933467 4.817600 BFGS: 40 10:56:30 -63.332968 4.669951 BFGS: 41 10:56:30 -63.968898 4.517192 BFGS: 42 10:56:30 -64.629901 4.365528 BFGS: 43 10:56:31 -65.271000 4.214855 BFGS: 44 10:56:31 -65.892350 4.068855 BFGS: 45 10:56:31 -66.493993 3.935609 BFGS: 46 10:56:31 -67.076089 3.803275 BFGS: 47 10:56:31 -67.638522 3.671099 BFGS: 48 10:56:31 -68.181115 3.539062 BFGS: 49 10:56:32 -68.703757 3.407626 BFGS: 50 10:56:32 -69.206394 3.276583 BFGS: 51 10:56:32 -69.688955 3.145814 BFGS: 52 10:56:32 -70.151405 3.014809 BFGS: 53 10:56:32 -70.593589 2.883461 BFGS: 54 10:56:32 -71.014517 2.752185 BFGS: 55 10:56:32 -71.413508 2.621249 BFGS: 56 10:56:33 -71.790951 2.490550 BFGS: 57 10:56:33 -72.147185 2.360012 BFGS: 58 10:56:33 -72.482429 2.229604 BFGS: 59 10:56:33 -72.797015 2.099381 BFGS: 60 10:56:33 -73.091352 1.969299 BFGS: 61 10:56:33 -73.365807 1.839497 BFGS: 62 10:56:34 -73.620689 1.710674 BFGS: 63 10:56:34 -73.856097 1.583198 BFGS: 64 10:56:34 -74.072377 1.457228 BFGS: 65 10:56:34 -74.269970 1.332770 BFGS: 66 10:56:34 -74.449110 1.209186 BFGS: 67 10:56:34 -74.610048 1.086116 BFGS: 68 10:56:34 -74.753159 0.963610 BFGS: 69 10:56:35 -74.878722 0.842267 BFGS: 70 10:56:35 -74.986972 0.722113 BFGS: 71 10:56:35 -75.078242 0.603143 BFGS: 72 10:56:35 -75.153012 0.485387 BFGS: 73 10:56:35 -75.211802 0.368948 BFGS: 74 10:56:36 -75.255136 0.257771 BFGS: 75 10:56:36 -75.283723 0.160613 BFGS: 76 10:56:36 -75.298806 0.102184 BFGS: 77 10:56:36 -75.303331 0.099731 BFGS: 78 10:56:36 -75.308031 0.089985 BFGS: 79 10:56:36 -75.318632 0.109231 BFGS: 80 10:56:36 -75.327357 0.109603 BFGS: 81 10:56:37 -75.332416 0.072272 BFGS: 82 10:56:37 -75.334210 0.045418 BFGS: 83 10:56:37 -75.335012 0.043947 BFGS: 84 10:56:37 -75.335908 0.042447 BFGS: 85 10:56:37 -75.336494 0.041284 BFGS: 86 10:56:37 -75.336810 0.052307 BFGS: 87 10:56:38 -75.337036 0.058145 BFGS: 88 10:56:38 -75.337287 0.058528 BFGS: 89 10:56:38 -75.337548 0.052039 BFGS: 90 10:56:38 -75.337825 0.040333 BFGS: 91 10:56:38 -75.338187 0.042296 BFGS: 92 10:56:38 -75.338690 0.039930 BFGS: 93 10:56:38 -75.339210 0.026894 BFGS: 94 10:56:38 -75.339514 0.015231 BFGS: 95 10:56:39 -75.339614 0.012070 BFGS: 96 10:56:39 -75.339647 0.006774 BFGS: 97 10:56:39 -75.339664 0.002691 BFGS: 98 10:56:39 -75.339669 0.001106 BFGS: 99 10:56:39 -75.339670 0.000596 BFGS: 100 10:56:39 -75.339670 0.000226 BFGS: 101 10:56:39 -75.339670 0.000115 BFGS: 102 10:56:39 -75.339670 0.000078 BFGS: 103 10:56:40 -75.339670 0.000076 BFGS: 104 10:56:40 -75.339670 0.000064 BFGS: 105 10:56:40 -75.339670 0.000038 BFGS: 106 10:56:40 -75.339670 0.000013 BFGS: 107 10:56:40 -75.339670 0.000007 BFGS: 108 10:56:40 -75.339670 0.000004 BFGS: 109 10:56:40 -75.339670 0.000001 BFGS: 110 10:56:41 -75.339670 0.000000 BFGS: 111 10:56:41 -75.339670 0.000000 BFGS: 112 10:56:41 -75.339670 0.000000 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