element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 17:02:25 -84.562372 0.365588 BFGS: 1 17:02:25 -84.579662 0.362094 BFGS: 2 17:02:25 -84.667903 0.337535 BFGS: 3 17:02:25 -84.683299 0.325957 BFGS: 4 17:02:25 -84.718568 0.367212 BFGS: 5 17:02:25 -84.756755 0.389223 BFGS: 6 17:02:26 -84.797015 0.361467 BFGS: 7 17:02:26 -84.835253 0.303637 BFGS: 8 17:02:26 -84.867661 0.234791 BFGS: 9 17:02:26 -84.892594 0.189737 BFGS: 10 17:02:26 -84.910843 0.204696 BFGS: 11 17:02:26 -84.925792 0.198602 BFGS: 12 17:02:26 -84.941344 0.184905 BFGS: 13 17:02:26 -84.960493 0.186765 BFGS: 14 17:02:26 -84.972858 0.185886 BFGS: 15 17:02:26 -84.980564 0.182378 BFGS: 16 17:02:27 -84.986179 0.179463 BFGS: 17 17:02:27 -84.994079 0.174396 BFGS: 18 17:02:27 -85.003225 0.164922 BFGS: 19 17:02:27 -85.010563 0.151608 BFGS: 20 17:02:27 -85.015114 0.139499 BFGS: 21 17:02:27 -85.019407 0.127260 BFGS: 22 17:02:27 -85.025765 0.134767 BFGS: 23 17:02:27 -85.034105 0.152804 BFGS: 24 17:02:28 -85.041094 0.118849 BFGS: 25 17:02:28 -85.044822 0.097634 BFGS: 26 17:02:28 -85.047330 0.099048 BFGS: 27 17:02:28 -85.050954 0.106747 BFGS: 28 17:02:28 -85.056239 0.093677 BFGS: 29 17:02:28 -85.061063 0.094098 BFGS: 30 17:02:28 -85.064023 0.098730 BFGS: 31 17:02:28 -85.066299 0.101909 BFGS: 32 17:02:28 -85.069105 0.102228 BFGS: 33 17:02:28 -85.072494 0.096913 BFGS: 34 17:02:28 -85.075555 0.086255 BFGS: 35 17:02:29 -85.077689 0.075485 BFGS: 36 17:02:29 -85.079448 0.069601 BFGS: 37 17:02:29 -85.081670 0.056189 BFGS: 38 17:02:29 -85.083841 0.049181 BFGS: 39 17:02:29 -85.085130 0.046147 BFGS: 40 17:02:29 -85.085819 0.044990 BFGS: 41 17:02:29 -85.086492 0.040595 BFGS: 42 17:02:29 -85.087343 0.037993 BFGS: 43 17:02:29 -85.088172 0.037675 BFGS: 44 17:02:29 -85.088727 0.036714 BFGS: 45 17:02:29 -85.089126 0.035593 BFGS: 46 17:02:29 -85.089608 0.037648 BFGS: 47 17:02:29 -85.090222 0.032405 BFGS: 48 17:02:29 -85.090681 0.022551 BFGS: 49 17:02:29 -85.090852 0.022763 BFGS: 50 17:02:30 -85.090912 0.021826 BFGS: 51 17:02:30 -85.090985 0.020568 BFGS: 52 17:02:30 -85.091128 0.018540 BFGS: 53 17:02:30 -85.091327 0.017985 BFGS: 54 17:02:30 -85.091495 0.016658 BFGS: 55 17:02:30 -85.091575 0.016611 BFGS: 56 17:02:31 -85.091618 0.017314 BFGS: 57 17:02:31 -85.091674 0.017608 BFGS: 58 17:02:31 -85.091755 0.016866 BFGS: 59 17:02:31 -85.091830 0.014741 BFGS: 60 17:02:31 -85.091868 0.012565 BFGS: 61 17:02:31 -85.091888 0.011206 BFGS: 62 17:02:32 -85.091917 0.009653 BFGS: 63 17:02:32 -85.091974 0.008717 BFGS: 64 17:02:32 -85.092066 0.009756 BFGS: 65 17:02:33 -85.092157 0.009869 BFGS: 66 17:02:33 -85.092205 0.007332 BFGS: 67 17:02:34 -85.092222 0.006142 BFGS: 68 17:02:34 -85.092236 0.005978 BFGS: 69 17:02:34 -85.092260 0.005273 BFGS: 70 17:02:34 -85.092286 0.004855 BFGS: 71 17:02:34 -85.092303 0.004039 BFGS: 72 17:02:35 -85.092310 0.003561 BFGS: 73 17:02:35 -85.092315 0.003585 BFGS: 74 17:02:35 -85.092322 0.003453 BFGS: 75 17:02:35 -85.092328 0.003061 BFGS: 76 17:02:36 -85.092332 0.002883 BFGS: 77 17:02:36 -85.092334 0.002418 BFGS: 78 17:02:36 -85.092336 0.002030 BFGS: 79 17:02:36 -85.092339 0.001832 BFGS: 80 17:02:36 -85.092342 0.001744 BFGS: 81 17:02:36 -85.092344 0.000894 BFGS: 82 17:02:36 -85.092345 0.000660 BFGS: 83 17:02:36 -85.092345 0.000709 BFGS: 84 17:02:37 -85.092345 0.000731 BFGS: 85 17:02:37 -85.092345 0.000739 BFGS: 86 17:02:37 -85.092345 0.000684 BFGS: 87 17:02:37 -85.092345 0.000541 BFGS: 88 17:02:37 -85.092345 0.000435 BFGS: 89 17:02:37 -85.092346 0.000392 BFGS: 90 17:02:37 -85.092346 0.000426 BFGS: 91 17:02:38 -85.092346 0.000494 BFGS: 92 17:02:38 -85.092346 0.000555 BFGS: 93 17:02:38 -85.092346 0.000515 BFGS: 94 17:02:38 -85.092346 0.000313 BFGS: 95 17:02:38 -85.092346 0.000279 BFGS: 96 17:02:38 -85.092346 0.000228 BFGS: 97 17:02:38 -85.092346 0.000140 BFGS: 98 17:02:38 -85.092347 0.000086 BFGS: 99 17:02:38 -85.092347 0.000044 BFGS: 100 17:02:38 -85.092347 0.000008 BFGS: 101 17:02:39 -85.092347 0.000001 BFGS: 102 17:02:39 -85.092347 0.000000 BFGS: 103 17:02:39 -85.092347 0.000000 Minimization converged after 103 steps. Maximum force component: 1.971166137284511e-09 eV/Angstrom Maximum stress component: 4.4380054678614346e-11 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', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [1. 0.5 0.5 ] [0.6111019 0.00306906 0.64939708] [0.3888981 0.50306906 0.85060292] [0.3888981 0.99693094 0.35060292] [0.6111019 0.49693094 0.14939708] [0.83048106 0.28000409 0.82980639] [0.16951894 0.78000409 0.67019361] [0.16951894 0.71999591 0.17019361] [0.83048106 0.21999591 0.32980639] [0.89812129 0.64757299 0.91670456] [0.10187871 0.14757299 0.58329544] [0.10187871 0.35242701 0.08329544] [0.89812129 0.85242701 0.41670456] [0.52632615 0.14496597 0.08571443] [0.47367385 0.64496597 0.41428557] [0.47367385 0.85503403 0.91428557] [0.52632615 0.35503403 0.58571443] [0.68123395 0.67926404 0.66714211] [0.31876605 0.17926404 0.83285789] [0.31876605 0.32073596 0.33285789] [0.68123395 0.82073596 0.16714211]] cellpar = Cell([[5.01729926109665, -3.3586553230617647e-19, -0.14408933437836025], [-3.41728162730889e-19, 7.559682041926548, 1.3063256870139412e-17], [0.783621493118008, 1.4558002420254706e-17, 8.782951494963275]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.50634519e-10 2.17227474e-11 1.97116614e-09] [ 3.50634519e-10 2.17227474e-11 -1.97116614e-09] [ 3.50634519e-10 -2.17227474e-11 -1.97116614e-09] [-3.50634519e-10 -2.17227474e-11 1.97116614e-09] [ 2.44612255e-10 -4.09559252e-10 -5.71875493e-10] [-2.44612255e-10 -4.09559252e-10 5.71875493e-10] [-2.44612255e-10 4.09559252e-10 5.71875493e-10] [ 2.44612255e-10 4.09559252e-10 -5.71875493e-10] [-5.54456388e-10 4.13646948e-10 -1.17322077e-09] [ 5.54456388e-10 4.13646948e-10 1.17322077e-09] [ 5.54456388e-10 -4.13646948e-10 1.17322077e-09] [-5.54456388e-10 -4.13646948e-10 -1.17322077e-09] [-1.57469736e-09 -1.48634888e-09 2.41327289e-10] [ 1.57469736e-09 -1.48634888e-09 -2.41327289e-10] [ 1.57469736e-09 1.48634888e-09 -2.41327289e-10] [-1.57469736e-09 1.48634888e-09 2.41327289e-10] [ 6.52736973e-11 -1.75031602e-10 9.56860175e-10] [-6.52736973e-11 -1.75031602e-10 -9.56860175e-10] [-6.52736973e-11 1.75031602e-10 -9.56860175e-10] [ 6.52736973e-11 1.75031602e-10 9.56860175e-10]] stress = [ 2.70375620e-11 3.15444187e-11 4.43800547e-11 1.10490002e-30 1.65763819e-11 -1.89275041e-30] energy per atom = -3.5560532670526115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0