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 17:10:10 -84.562372 0.3656 BFGS: 1 17:10:10 -84.579662 0.3621 BFGS: 2 17:10:10 -84.667903 0.3375 BFGS: 3 17:10:10 -84.683299 0.3260 BFGS: 4 17:10:10 -84.718568 0.3672 BFGS: 5 17:10:10 -84.756755 0.3892 BFGS: 6 17:10:10 -84.797015 0.3615 BFGS: 7 17:10:10 -84.835253 0.3036 BFGS: 8 17:10:10 -84.867661 0.2348 BFGS: 9 17:10:10 -84.892594 0.1897 BFGS: 10 17:10:10 -84.910843 0.2047 BFGS: 11 17:10:10 -84.925792 0.1986 BFGS: 12 17:10:10 -84.941344 0.1849 BFGS: 13 17:10:10 -84.960493 0.1868 BFGS: 14 17:10:10 -84.972858 0.1859 BFGS: 15 17:10:10 -84.980564 0.1824 BFGS: 16 17:10:10 -84.986179 0.1795 BFGS: 17 17:10:10 -84.994079 0.1744 BFGS: 18 17:10:10 -85.003225 0.1649 BFGS: 19 17:10:10 -85.010563 0.1516 BFGS: 20 17:10:10 -85.015114 0.1395 BFGS: 21 17:10:10 -85.019407 0.1273 BFGS: 22 17:10:10 -85.025765 0.1348 BFGS: 23 17:10:10 -85.034105 0.1528 BFGS: 24 17:10:10 -85.041094 0.1188 BFGS: 25 17:10:10 -85.044822 0.0976 BFGS: 26 17:10:10 -85.047330 0.0990 BFGS: 27 17:10:10 -85.050954 0.1067 BFGS: 28 17:10:10 -85.056239 0.0937 BFGS: 29 17:10:10 -85.061063 0.0941 BFGS: 30 17:10:10 -85.064023 0.0987 BFGS: 31 17:10:10 -85.066299 0.1019 BFGS: 32 17:10:10 -85.069105 0.1022 BFGS: 33 17:10:10 -85.072494 0.0969 BFGS: 34 17:10:10 -85.075555 0.0863 BFGS: 35 17:10:10 -85.077689 0.0755 BFGS: 36 17:10:10 -85.079448 0.0696 BFGS: 37 17:10:10 -85.081670 0.0562 BFGS: 38 17:10:10 -85.083841 0.0492 BFGS: 39 17:10:10 -85.085130 0.0461 BFGS: 40 17:10:10 -85.085819 0.0450 BFGS: 41 17:10:10 -85.086492 0.0406 BFGS: 42 17:10:10 -85.087343 0.0380 BFGS: 43 17:10:10 -85.088172 0.0377 BFGS: 44 17:10:10 -85.088727 0.0367 BFGS: 45 17:10:10 -85.089126 0.0356 BFGS: 46 17:10:10 -85.089608 0.0376 BFGS: 47 17:10:11 -85.090222 0.0324 BFGS: 48 17:10:11 -85.090681 0.0226 BFGS: 49 17:10:11 -85.090852 0.0228 BFGS: 50 17:10:11 -85.090912 0.0218 BFGS: 51 17:10:11 -85.090985 0.0206 BFGS: 52 17:10:11 -85.091128 0.0185 BFGS: 53 17:10:11 -85.091327 0.0180 BFGS: 54 17:10:11 -85.091495 0.0167 BFGS: 55 17:10:11 -85.091575 0.0166 BFGS: 56 17:10:11 -85.091618 0.0173 BFGS: 57 17:10:11 -85.091674 0.0176 BFGS: 58 17:10:11 -85.091755 0.0169 BFGS: 59 17:10:11 -85.091830 0.0147 BFGS: 60 17:10:11 -85.091868 0.0126 BFGS: 61 17:10:11 -85.091888 0.0112 BFGS: 62 17:10:11 -85.091917 0.0097 BFGS: 63 17:10:11 -85.091974 0.0087 BFGS: 64 17:10:11 -85.092066 0.0098 BFGS: 65 17:10:11 -85.092157 0.0099 BFGS: 66 17:10:11 -85.092205 0.0073 BFGS: 67 17:10:11 -85.092222 0.0061 BFGS: 68 17:10:11 -85.092236 0.0060 BFGS: 69 17:10:11 -85.092260 0.0053 BFGS: 70 17:10:11 -85.092286 0.0049 BFGS: 71 17:10:11 -85.092303 0.0040 BFGS: 72 17:10:11 -85.092310 0.0036 BFGS: 73 17:10:11 -85.092315 0.0036 BFGS: 74 17:10:11 -85.092322 0.0035 BFGS: 75 17:10:11 -85.092328 0.0031 BFGS: 76 17:10:11 -85.092332 0.0029 BFGS: 77 17:10:11 -85.092334 0.0024 BFGS: 78 17:10:11 -85.092336 0.0020 BFGS: 79 17:10:11 -85.092339 0.0018 BFGS: 80 17:10:11 -85.092342 0.0017 BFGS: 81 17:10:11 -85.092344 0.0009 BFGS: 82 17:10:11 -85.092345 0.0007 BFGS: 83 17:10:11 -85.092345 0.0007 BFGS: 84 17:10:11 -85.092345 0.0007 BFGS: 85 17:10:11 -85.092345 0.0007 BFGS: 86 17:10:11 -85.092345 0.0007 BFGS: 87 17:10:11 -85.092345 0.0005 BFGS: 88 17:10:11 -85.092345 0.0004 BFGS: 89 17:10:11 -85.092346 0.0004 BFGS: 90 17:10:11 -85.092346 0.0004 BFGS: 91 17:10:11 -85.092346 0.0005 BFGS: 92 17:10:11 -85.092346 0.0006 BFGS: 93 17:10:11 -85.092346 0.0005 BFGS: 94 17:10:11 -85.092346 0.0003 BFGS: 95 17:10:11 -85.092346 0.0003 BFGS: 96 17:10:11 -85.092346 0.0002 BFGS: 97 17:10:11 -85.092346 0.0001 BFGS: 98 17:10:11 -85.092347 0.0001 BFGS: 99 17:10:11 -85.092347 0.0000 BFGS: 100 17:10:11 -85.092347 0.0000 BFGS: 101 17:10:11 -85.092347 0.0000 BFGS: 102 17:10:11 -85.092347 0.0000 BFGS: 103 17:10:11 -85.092347 0.0000 Minimization converged after 103 steps. Maximum force component: 1.971169199965913e-09 eV/Angstrom Maximum stress component: 4.437940845755463e-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([[5.017299261096645, -4.605223992828988e-19, -0.14408933437838792], [-6.929809388326082e-19, 7.559682041926546, 9.851577954121496e-18], [0.7836214931180566, 1.0730310015378834e-17, 8.782951494963267]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.50639270e-10 2.17204762e-11 1.97116920e-09] [ 3.50639270e-10 2.17204762e-11 -1.97116920e-09] [ 3.50639270e-10 -2.17204762e-11 -1.97116920e-09] [-3.50639270e-10 -2.17204762e-11 1.97116920e-09] [ 2.44600216e-10 -4.09554418e-10 -5.71883584e-10] [-2.44600216e-10 -4.09554418e-10 5.71883584e-10] [-2.44600216e-10 4.09554418e-10 5.71883584e-10] [ 2.44600216e-10 4.09554418e-10 -5.71883584e-10] [-5.54468460e-10 4.13644546e-10 -1.17322353e-09] [ 5.54468460e-10 4.13644546e-10 1.17322353e-09] [ 5.54468460e-10 -4.13644546e-10 1.17322353e-09] [-5.54468460e-10 -4.13644546e-10 -1.17322353e-09] [-1.57469616e-09 -1.48634656e-09 2.41337423e-10] [ 1.57469616e-09 -1.48634656e-09 -2.41337423e-10] [ 1.57469616e-09 1.48634656e-09 -2.41337423e-10] [-1.57469616e-09 1.48634656e-09 2.41337423e-10] [ 6.52687607e-11 -1.75031490e-10 9.56865426e-10] [-6.52687607e-11 -1.75031490e-10 -9.56865426e-10] [-6.52687607e-11 1.75031490e-10 -9.56865426e-10] [ 6.52687607e-11 1.75031490e-10 9.56865426e-10]] stress = [ 2.70367356e-11 3.15438915e-11 4.43794085e-11 2.24059143e-30 1.65764567e-11 -3.83822214e-30] energy per atom = -3.5560532670526097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0