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 17:49:47 -35.236788 9.844760 BFGS: 1 17:49:47 -35.887837 9.723155 BFGS: 2 17:49:47 -36.506789 9.601620 BFGS: 3 17:49:47 -37.099277 9.490055 BFGS: 4 17:49:48 -37.667046 9.385293 BFGS: 5 17:49:48 -38.211065 9.280355 BFGS: 6 17:49:48 -39.077513 9.161641 BFGS: 7 17:49:48 -40.000102 9.039127 BFGS: 8 17:49:48 -40.895819 8.916132 BFGS: 9 17:49:48 -41.766194 8.799362 BFGS: 10 17:49:49 -42.613048 8.685080 BFGS: 11 17:49:49 -43.437167 8.577134 BFGS: 12 17:49:49 -44.382908 8.463720 BFGS: 13 17:49:49 -45.356050 8.347002 BFGS: 14 17:49:49 -46.305908 8.227876 BFGS: 15 17:49:49 -47.232768 8.106155 BFGS: 16 17:49:49 -48.136830 7.981470 BFGS: 17 17:49:49 -49.018288 7.853955 BFGS: 18 17:49:49 -49.877295 7.723880 BFGS: 19 17:49:50 -50.713936 7.591139 BFGS: 20 17:49:50 -51.528218 7.455470 BFGS: 21 17:49:50 -52.320077 7.316701 BFGS: 22 17:49:50 -53.089453 7.174636 BFGS: 23 17:49:50 -53.836417 7.032459 BFGS: 24 17:49:50 -54.560921 6.890579 BFGS: 25 17:49:50 -55.263382 6.752864 BFGS: 26 17:49:50 -55.944478 6.616477 BFGS: 27 17:49:50 -56.604717 6.482790 BFGS: 28 17:49:51 -57.244084 6.350208 BFGS: 29 17:49:51 -57.862779 6.219163 BFGS: 30 17:49:51 -58.460754 6.086784 BFGS: 31 17:49:51 -59.038096 5.952973 BFGS: 32 17:49:52 -59.594932 5.817674 BFGS: 33 17:49:52 -60.131425 5.680675 BFGS: 34 17:49:53 -60.647746 5.541547 BFGS: 35 17:49:53 -61.144031 5.399856 BFGS: 36 17:49:53 -61.620553 5.256545 BFGS: 37 17:49:54 -62.077489 5.111487 BFGS: 38 17:49:54 -62.515046 4.964986 BFGS: 39 17:49:54 -62.933467 4.817600 BFGS: 40 17:49:55 -63.332968 4.669951 BFGS: 41 17:49:55 -63.968898 4.517192 BFGS: 42 17:49:55 -64.629901 4.365528 BFGS: 43 17:49:55 -65.271000 4.214855 BFGS: 44 17:49:55 -65.892350 4.068855 BFGS: 45 17:49:55 -66.493993 3.935609 BFGS: 46 17:49:56 -67.076089 3.803275 BFGS: 47 17:49:56 -67.638522 3.671099 BFGS: 48 17:49:56 -68.181115 3.539062 BFGS: 49 17:49:57 -68.703757 3.407626 BFGS: 50 17:49:57 -69.206394 3.276583 BFGS: 51 17:49:57 -69.688955 3.145814 BFGS: 52 17:49:57 -70.151405 3.014809 BFGS: 53 17:49:57 -70.593589 2.883461 BFGS: 54 17:49:57 -71.014517 2.752185 BFGS: 55 17:49:57 -71.413508 2.621249 BFGS: 56 17:49:57 -71.790951 2.490550 BFGS: 57 17:49:57 -72.147185 2.360012 BFGS: 58 17:49:58 -72.482429 2.229604 BFGS: 59 17:49:58 -72.797015 2.099381 BFGS: 60 17:49:58 -73.091352 1.969299 BFGS: 61 17:49:58 -73.365807 1.839497 BFGS: 62 17:49:58 -73.620689 1.710674 BFGS: 63 17:49:58 -73.856097 1.583198 BFGS: 64 17:49:59 -74.072377 1.457228 BFGS: 65 17:49:59 -74.269970 1.332770 BFGS: 66 17:49:59 -74.449110 1.209186 BFGS: 67 17:49:59 -74.610048 1.086116 BFGS: 68 17:49:59 -74.753159 0.963610 BFGS: 69 17:49:59 -74.878722 0.842267 BFGS: 70 17:49:59 -74.986972 0.722113 BFGS: 71 17:49:59 -75.078242 0.603143 BFGS: 72 17:49:59 -75.153012 0.485387 BFGS: 73 17:49:59 -75.211802 0.368948 BFGS: 74 17:49:59 -75.255136 0.257771 BFGS: 75 17:50:00 -75.283723 0.160613 BFGS: 76 17:50:00 -75.298806 0.102184 BFGS: 77 17:50:00 -75.303331 0.099731 BFGS: 78 17:50:00 -75.308031 0.089985 BFGS: 79 17:50:00 -75.318632 0.109231 BFGS: 80 17:50:00 -75.327357 0.109603 BFGS: 81 17:50:00 -75.332416 0.072272 BFGS: 82 17:50:01 -75.334210 0.045418 BFGS: 83 17:50:01 -75.335012 0.043947 BFGS: 84 17:50:01 -75.335908 0.042447 BFGS: 85 17:50:01 -75.336494 0.041284 BFGS: 86 17:50:01 -75.336810 0.052307 BFGS: 87 17:50:02 -75.337036 0.058145 BFGS: 88 17:50:02 -75.337287 0.058528 BFGS: 89 17:50:02 -75.337548 0.052039 BFGS: 90 17:50:02 -75.337825 0.040333 BFGS: 91 17:50:03 -75.338187 0.042296 BFGS: 92 17:50:03 -75.338690 0.039930 BFGS: 93 17:50:03 -75.339210 0.026894 BFGS: 94 17:50:04 -75.339514 0.015231 BFGS: 95 17:50:04 -75.339614 0.012070 BFGS: 96 17:50:04 -75.339647 0.006774 BFGS: 97 17:50:04 -75.339664 0.002691 BFGS: 98 17:50:05 -75.339669 0.001106 BFGS: 99 17:50:05 -75.339670 0.000596 BFGS: 100 17:50:05 -75.339670 0.000226 BFGS: 101 17:50:05 -75.339670 0.000115 BFGS: 102 17:50:06 -75.339670 0.000078 BFGS: 103 17:50:06 -75.339670 0.000076 BFGS: 104 17:50:06 -75.339670 0.000064 BFGS: 105 17:50:06 -75.339670 0.000038 BFGS: 106 17:50:06 -75.339670 0.000013 BFGS: 107 17:50:07 -75.339670 0.000007 BFGS: 108 17:50:07 -75.339670 0.000004 BFGS: 109 17:50:07 -75.339670 0.000001 BFGS: 110 17:50:07 -75.339670 0.000000 BFGS: 111 17:50:07 -75.339670 0.000000 BFGS: 112 17:50:07 -75.339670 0.000000 Minimization converged after 112 steps. Maximum force component: 5.910592828041312e-09 eV/Angstrom Maximum stress component: 9.836808341285381e-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 8.06283917e-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 3.88744031e-33] [5.26899706e-01 8.69090777e-01 8.06283917e-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 1.15183417e-33] [8.69090777e-01 5.26899706e-01 0.00000000e+00] [7.50901958e-01 6.05337806e-02 5.54320193e-33] [2.49098042e-01 9.39466219e-01 0.00000000e+00] [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 1.15183417e-33] [9.39466219e-01 2.49098042e-01 5.75917084e-34] [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([[10.049539955953295, 1.8337307660803668e-35, 1.3210464004479138e-31], [2.2048104183808978e-35, 10.049539955953295, -3.6819174175036796e-17], [1.0376367314584437e-31, -1.9741182944072974e-17, 5.350575628091549]]) forces = [[-5.91059283e-09 -5.91059283e-09 2.16550192e-26] [ 5.91059283e-09 5.91059283e-09 -2.16550192e-26] [ 5.91059283e-09 -5.91059283e-09 2.16550357e-26] [-5.91059283e-09 5.91059283e-09 -2.16550357e-26] [ 4.23404925e-10 3.02297787e-09 -1.10754540e-26] [-4.23404925e-10 -3.02297787e-09 1.10754540e-26] [-3.02297787e-09 4.23404925e-10 -1.55119110e-27] [ 3.02297787e-09 -4.23404925e-10 1.55119110e-27] [-4.23404925e-10 3.02297787e-09 -1.10754869e-26] [ 4.23404925e-10 -3.02297787e-09 1.10754869e-26] [ 3.02297787e-09 4.23404925e-10 -1.55122407e-27] [-3.02297787e-09 -4.23404925e-10 1.55122407e-27] [-4.83962342e-09 -3.44385184e-09 1.26175042e-26] [ 4.83962342e-09 3.44385184e-09 -1.26173887e-26] [ 3.44385184e-09 -4.83962342e-09 1.77312532e-26] [-3.44385184e-09 4.83962342e-09 -1.77311213e-26] [ 4.83962342e-09 -3.44385184e-09 1.26173393e-26] [-4.83962342e-09 3.44385184e-09 -1.26174712e-26] [-3.44385184e-09 -4.83962342e-09 1.77312532e-26] [ 3.44385184e-09 4.83962342e-09 -1.77312532e-26] [-5.98140137e-10 -5.98140137e-10 3.70309304e-09] [ 5.98140137e-10 5.98140137e-10 3.70309304e-09] [ 5.98140137e-10 -5.98140137e-10 3.70309304e-09] [-5.98140137e-10 5.98140137e-10 3.70309304e-09] [ 5.98140137e-10 -5.98140137e-10 -3.70309304e-09] [-5.98140137e-10 5.98140137e-10 -3.70309304e-09] [-5.98140137e-10 -5.98140137e-10 -3.70309304e-09] [ 5.98140137e-10 5.98140137e-10 -3.70309304e-09]] stress = [-9.83680834e-11 -9.83680834e-11 -6.04487781e-11 -3.07535699e-26 -5.73078042e-35 -7.18752505e-51] energy per atom = -0.33197947837965813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0