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_2006A_AlNiCo__MO_122703700223_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 17:02:29 -98.934511 0.347181 BFGS: 1 17:02:29 -98.950487 0.313983 BFGS: 2 17:02:29 -99.040610 0.242892 BFGS: 3 17:02:29 -99.054824 0.278409 BFGS: 4 17:02:29 -99.095976 0.344144 BFGS: 5 17:02:29 -99.143151 0.357887 BFGS: 6 17:02:29 -99.187603 0.311260 BFGS: 7 17:02:29 -99.217424 0.321303 BFGS: 8 17:02:29 -99.245463 0.274816 BFGS: 9 17:02:29 -99.276934 0.279767 BFGS: 10 17:02:29 -99.313665 0.251293 BFGS: 11 17:02:29 -99.339839 0.242326 BFGS: 12 17:02:29 -99.352423 0.190055 BFGS: 13 17:02:29 -99.361914 0.173651 BFGS: 14 17:02:29 -99.373056 0.163781 BFGS: 15 17:02:29 -99.385386 0.146505 BFGS: 16 17:02:29 -99.393040 0.130851 BFGS: 17 17:02:29 -99.396777 0.121832 BFGS: 18 17:02:29 -99.400130 0.113142 BFGS: 19 17:02:30 -99.405205 0.097145 BFGS: 20 17:02:30 -99.410338 0.100927 BFGS: 21 17:02:30 -99.413603 0.087160 BFGS: 22 17:02:30 -99.415322 0.063064 BFGS: 23 17:02:30 -99.417108 0.063544 BFGS: 24 17:02:30 -99.419628 0.067081 BFGS: 25 17:02:30 -99.422067 0.074907 BFGS: 26 17:02:30 -99.423639 0.078411 BFGS: 27 17:02:30 -99.424648 0.078823 BFGS: 28 17:02:30 -99.425978 0.077533 BFGS: 29 17:02:30 -99.427878 0.074743 BFGS: 30 17:02:30 -99.429783 0.071247 BFGS: 31 17:02:30 -99.431114 0.068466 BFGS: 32 17:02:30 -99.432143 0.066293 BFGS: 33 17:02:30 -99.433492 0.063131 BFGS: 34 17:02:30 -99.435459 0.066905 BFGS: 35 17:02:30 -99.437445 0.058307 BFGS: 36 17:02:30 -99.438645 0.050421 BFGS: 37 17:02:30 -99.439360 0.048682 BFGS: 38 17:02:30 -99.440222 0.046379 BFGS: 39 17:02:30 -99.441423 0.044247 BFGS: 40 17:02:31 -99.442639 0.042805 BFGS: 41 17:02:31 -99.443430 0.040845 BFGS: 42 17:02:31 -99.443914 0.043775 BFGS: 43 17:02:31 -99.444491 0.044392 BFGS: 44 17:02:31 -99.445418 0.038702 BFGS: 45 17:02:31 -99.446469 0.035069 BFGS: 46 17:02:31 -99.447233 0.038377 BFGS: 47 17:02:31 -99.447700 0.038808 BFGS: 48 17:02:31 -99.448180 0.036790 BFGS: 49 17:02:31 -99.448954 0.034458 BFGS: 50 17:02:31 -99.449743 0.032599 BFGS: 51 17:02:31 -99.450386 0.027884 BFGS: 52 17:02:31 -99.450597 0.022177 BFGS: 53 17:02:31 -99.450724 0.021587 BFGS: 54 17:02:31 -99.450910 0.021673 BFGS: 55 17:02:32 -99.451112 0.020367 BFGS: 56 17:02:32 -99.451246 0.018249 BFGS: 57 17:02:33 -99.451309 0.016702 BFGS: 58 17:02:33 -99.451373 0.015344 BFGS: 59 17:02:33 -99.451510 0.013622 BFGS: 60 17:02:33 -99.451776 0.018770 BFGS: 61 17:02:33 -99.452169 0.021538 BFGS: 62 17:02:34 -99.452489 0.018759 BFGS: 63 17:02:34 -99.452618 0.014320 BFGS: 64 17:02:34 -99.452658 0.009736 BFGS: 65 17:02:34 -99.452691 0.009056 BFGS: 66 17:02:34 -99.452736 0.006425 BFGS: 67 17:02:35 -99.452767 0.004736 BFGS: 68 17:02:35 -99.452778 0.003624 BFGS: 69 17:02:36 -99.452782 0.003365 BFGS: 70 17:02:36 -99.452786 0.003417 BFGS: 71 17:02:36 -99.452791 0.003210 BFGS: 72 17:02:36 -99.452796 0.002659 BFGS: 73 17:02:37 -99.452798 0.002212 BFGS: 74 17:02:37 -99.452798 0.001994 BFGS: 75 17:02:37 -99.452799 0.001798 BFGS: 76 17:02:38 -99.452800 0.001534 BFGS: 77 17:02:38 -99.452802 0.001455 BFGS: 78 17:02:38 -99.452802 0.001140 BFGS: 79 17:02:39 -99.452803 0.001136 BFGS: 80 17:02:39 -99.452803 0.001037 BFGS: 81 17:02:39 -99.452804 0.000885 BFGS: 82 17:02:39 -99.452804 0.000666 BFGS: 83 17:02:39 -99.452805 0.000697 BFGS: 84 17:02:39 -99.452805 0.000740 BFGS: 85 17:02:40 -99.452805 0.000753 BFGS: 86 17:02:40 -99.452805 0.000758 BFGS: 87 17:02:40 -99.452805 0.000738 BFGS: 88 17:02:40 -99.452805 0.000684 BFGS: 89 17:02:41 -99.452806 0.000622 BFGS: 90 17:02:41 -99.452806 0.000580 BFGS: 91 17:02:41 -99.452806 0.000539 BFGS: 92 17:02:41 -99.452806 0.000562 BFGS: 93 17:02:42 -99.452806 0.000712 BFGS: 94 17:02:42 -99.452807 0.000667 BFGS: 95 17:02:42 -99.452807 0.000346 BFGS: 96 17:02:42 -99.452807 0.000069 BFGS: 97 17:02:42 -99.452807 0.000005 BFGS: 98 17:02:42 -99.452807 0.000001 BFGS: 99 17:02:42 -99.452807 0.000000 BFGS: 100 17:02:43 -99.452807 0.000000 BFGS: 101 17:02:43 -99.452807 0.000000 BFGS: 102 17:02:43 -99.452807 0.000000 Minimization converged after 102 steps. Maximum force component: 6.9915839576162295e-09 eV/Angstrom Maximum stress component: 2.3429926184319515e-10 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.81343958e-17 5.00000000e-01 5.00000000e-01] [6.05030790e-01 3.77238079e-03 6.48792788e-01] [3.94969210e-01 5.03772381e-01 8.51207212e-01] [3.94969210e-01 9.96227619e-01 3.51207212e-01] [6.05030790e-01 4.96227619e-01 1.48792788e-01] [8.25618233e-01 2.74933919e-01 8.29784320e-01] [1.74381767e-01 7.74933919e-01 6.70215680e-01] [1.74381767e-01 7.25066081e-01 1.70215680e-01] [8.25618233e-01 2.25066081e-01 3.29784320e-01] [8.98489056e-01 6.47609930e-01 9.17461939e-01] [1.01510944e-01 1.47609930e-01 5.82538061e-01] [1.01510944e-01 3.52390070e-01 8.25380615e-02] [8.98489056e-01 8.52390070e-01 4.17461939e-01] [5.20943199e-01 1.43065017e-01 8.64348489e-02] [4.79056801e-01 6.43065017e-01 4.13565151e-01] [4.79056801e-01 8.56934983e-01 9.13565151e-01] [5.20943199e-01 3.56934983e-01 5.86434849e-01] [6.85111414e-01 6.81685116e-01 6.65819042e-01] [3.14888586e-01 1.81685116e-01 8.34180958e-01] [3.14888586e-01 3.18314884e-01 3.34180958e-01] [6.85111414e-01 8.18314884e-01 1.65819042e-01]] cellpar = Cell([[4.968579485961915, 4.2361467100306973e-19, -0.13967474102347952], [7.222051985854467e-19, 7.559431401518842, 1.2047981491433786e-17], [0.784456153208673, 1.3598192027909321e-17, 8.758318602530892]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.21519080e-09 1.30156320e-09 1.72016049e-09] [-3.21519080e-09 1.30156320e-09 -1.72016049e-09] [-3.21519080e-09 -1.30156320e-09 -1.72016049e-09] [ 3.21519080e-09 -1.30156320e-09 1.72016049e-09] [-4.91768905e-10 2.10178490e-09 -7.44463725e-10] [ 4.91768905e-10 2.10178490e-09 7.44463725e-10] [ 4.91768905e-10 -2.10178490e-09 7.44463725e-10] [-4.91768905e-10 -2.10178490e-09 -7.44463725e-10] [ 8.22045852e-11 2.53076075e-09 3.17961336e-09] [-8.22045852e-11 2.53076075e-09 -3.17961336e-09] [-8.22045852e-11 -2.53076075e-09 -3.17961336e-09] [ 8.22045852e-11 -2.53076075e-09 3.17961336e-09] [ 4.55348242e-11 1.51832997e-09 2.75662835e-09] [-4.55348242e-11 1.51832997e-09 -2.75662835e-09] [-4.55348242e-11 -1.51832997e-09 -2.75662835e-09] [ 4.55348242e-11 -1.51832997e-09 2.75662835e-09] [ 2.15833250e-09 2.50894834e-10 6.99158396e-09] [-2.15833250e-09 2.50894834e-10 -6.99158396e-09] [-2.15833250e-09 -2.50894834e-10 -6.99158396e-09] [ 2.15833250e-09 -2.50894834e-10 6.99158396e-09]] stress = [ 1.60838540e-10 2.34299262e-10 5.32594965e-11 3.31556479e-30 -6.45796264e-11 3.64219112e-29] energy per atom = -4.5205821337222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0