element(s): ['Mg', 'Zn'] AFLOW prototype label: AB5_mC48_12_2i_ac5i2j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.0365', '0.26751766', '0.88422767', '152.6233', '0.67110786', '0.14140629', '0.66047928', '0.94049737', '0.66296935', '0.62785925', '0.66974525', '0.45499832', '0.98907567', '0.73823396', '0.16965279', '0.54657153', '0.16904775', '0.04271961', '0.41284701', '0.24672773', '0.7870712', '0.91823977', '0.74482553', '0.29374488'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.67110786 0. 0.14140629] [0.66047928 0. 0.94049737] [0. 0. 0. ] [0. 0. 0.5 ] [0.66296935 0. 0.62785925] [0.66974525 0. 0.45499832] [0.98907567 0. 0.73823396] [0.16965279 0. 0.54657153] [0.16904775 0. 0.04271961] [0.41284701 0.24672773 0.7870712 ] [0.91823977 0.74482553 0.29374488]] spacegroup = 12 cell = [[19.0365, 0, 0], [0, 5.0926, 0], [-14.947390163667, 0, 7.7402810062104]] ========================================= Step Time Energy fmax BFGS: 0 09:26:06 -63.800156 2.3079 BFGS: 1 09:26:06 -64.725907 0.9323 BFGS: 2 09:26:06 -65.046306 0.6997 BFGS: 3 09:26:06 -65.169855 0.6689 BFGS: 4 09:26:06 -65.416615 0.6415 BFGS: 5 09:26:06 -65.604549 0.6373 BFGS: 6 09:26:06 -65.759746 0.6052 BFGS: 7 09:26:06 -65.890314 0.4453 BFGS: 8 09:26:06 -66.003206 0.4329 BFGS: 9 09:26:06 -66.086771 0.3894 BFGS: 10 09:26:06 -66.141359 0.3412 BFGS: 11 09:26:06 -66.182270 0.3148 BFGS: 12 09:26:06 -66.208142 0.2576 BFGS: 13 09:26:06 -66.229774 0.2463 BFGS: 14 09:26:06 -66.250927 0.2331 BFGS: 15 09:26:06 -66.273169 0.2529 BFGS: 16 09:26:06 -66.290938 0.2126 BFGS: 17 09:26:06 -66.303002 0.1922 BFGS: 18 09:26:06 -66.310998 0.1855 BFGS: 19 09:26:06 -66.317347 0.1794 BFGS: 20 09:26:06 -66.324187 0.1708 BFGS: 21 09:26:07 -66.331754 0.1583 BFGS: 22 09:26:07 -66.339818 0.1419 BFGS: 23 09:26:07 -66.348447 0.1463 BFGS: 24 09:26:07 -66.356821 0.1604 BFGS: 25 09:26:07 -66.364780 0.1470 BFGS: 26 09:26:07 -66.371760 0.0969 BFGS: 27 09:26:07 -66.377315 0.0883 BFGS: 28 09:26:07 -66.381226 0.0831 BFGS: 29 09:26:07 -66.385802 0.0851 BFGS: 30 09:26:07 -66.389376 0.0848 BFGS: 31 09:26:07 -66.392251 0.0844 BFGS: 32 09:26:07 -66.394504 0.0857 BFGS: 33 09:26:07 -66.396528 0.0882 BFGS: 34 09:26:07 -66.398315 0.0907 BFGS: 35 09:26:07 -66.399787 0.0921 BFGS: 36 09:26:07 -66.400886 0.0916 BFGS: 37 09:26:07 -66.401902 0.0899 BFGS: 38 09:26:07 -66.403230 0.0871 BFGS: 39 09:26:07 -66.404969 0.0841 BFGS: 40 09:26:07 -66.406882 0.0823 BFGS: 41 09:26:07 -66.408898 0.0830 BFGS: 42 09:26:07 -66.411950 0.0947 BFGS: 43 09:26:07 -66.415655 0.1231 BFGS: 44 09:26:07 -66.425393 0.1750 BFGS: 45 09:26:07 -66.444466 0.2238 BFGS: 46 09:26:07 -66.466772 0.1611 BFGS: 47 09:26:07 -66.478302 0.1532 BFGS: 48 09:26:07 -66.491766 0.1037 BFGS: 49 09:26:07 -66.501558 0.1167 BFGS: 50 09:26:07 -66.508139 0.1190 BFGS: 51 09:26:07 -66.525124 0.1124 BFGS: 52 09:26:08 -66.535235 0.1021 BFGS: 53 09:26:08 -66.541710 0.0906 BFGS: 54 09:26:08 -66.545342 0.0785 BFGS: 55 09:26:08 -66.546667 0.0802 BFGS: 56 09:26:08 -66.547697 0.0828 BFGS: 57 09:26:08 -66.550517 0.0846 BFGS: 58 09:26:08 -66.552936 0.0797 BFGS: 59 09:26:08 -66.554764 0.0717 BFGS: 60 09:26:08 -66.555692 0.0661 BFGS: 61 09:26:08 -66.556552 0.0639 BFGS: 62 09:26:08 -66.557693 0.0632 BFGS: 63 09:26:09 -66.559130 0.0669 BFGS: 64 09:26:09 -66.560596 0.0709 BFGS: 65 09:26:09 -66.562069 0.0757 BFGS: 66 09:26:09 -66.564006 0.0768 BFGS: 67 09:26:09 -66.567254 0.1089 BFGS: 68 09:26:09 -66.570815 0.1263 BFGS: 69 09:26:09 -66.574484 0.1289 BFGS: 70 09:26:09 -66.578108 0.1238 BFGS: 71 09:26:09 -66.581609 0.1150 BFGS: 72 09:26:09 -66.584871 0.1050 BFGS: 73 09:26:09 -66.587853 0.0949 BFGS: 74 09:26:09 -66.590527 0.0847 BFGS: 75 09:26:09 -66.592890 0.0740 BFGS: 76 09:26:10 -66.594942 0.0624 BFGS: 77 09:26:10 -66.596692 0.0558 BFGS: 78 09:26:10 -66.598165 0.0541 BFGS: 79 09:26:10 -66.599429 0.0498 BFGS: 80 09:26:10 -66.600408 0.0431 BFGS: 81 09:26:10 -66.601445 0.0423 BFGS: 82 09:26:10 -66.602363 0.0507 BFGS: 83 09:26:10 -66.603126 0.0481 BFGS: 84 09:26:10 -66.604249 0.0367 BFGS: 85 09:26:10 -66.605539 0.0522 BFGS: 86 09:26:10 -66.618979 0.1402 BFGS: 87 09:26:10 -66.626983 0.3058 BFGS: 88 09:26:11 -66.639843 0.1508 BFGS: 89 09:26:11 -66.647364 0.1275 BFGS: 90 09:26:11 -66.653558 0.0952 BFGS: 91 09:26:11 -66.657778 0.0818 BFGS: 92 09:26:11 -66.661051 0.0796 BFGS: 93 09:26:11 -66.663814 0.0788 BFGS: 94 09:26:11 -66.666204 0.0763 BFGS: 95 09:26:11 -66.668273 0.0712 BFGS: 96 09:26:11 -66.670038 0.0630 BFGS: 97 09:26:11 -66.671495 0.0499 BFGS: 98 09:26:11 -66.672505 0.0360 BFGS: 99 09:26:11 -66.673014 0.0364 BFGS: 100 09:26:11 -66.673596 0.0354 BFGS: 101 09:26:11 -66.673825 0.0344 BFGS: 102 09:26:11 -66.674023 0.0334 BFGS: 103 09:26:11 -66.674235 0.0322 BFGS: 104 09:26:11 -66.674480 0.0307 BFGS: 105 09:26:11 -66.674720 0.0292 BFGS: 106 09:26:11 -66.675030 0.0280 BFGS: 107 09:26:11 -66.675534 0.0272 BFGS: 108 09:26:12 -66.676297 0.0270 BFGS: 109 09:26:12 -66.677085 0.0259 BFGS: 110 09:26:12 -66.677559 0.0296 BFGS: 111 09:26:12 -66.677782 0.0297 BFGS: 112 09:26:12 -66.677985 0.0262 BFGS: 113 09:26:12 -66.678316 0.0182 BFGS: 114 09:26:12 -66.678700 0.0164 BFGS: 115 09:26:12 -66.678951 0.0143 BFGS: 116 09:26:12 -66.679044 0.0142 BFGS: 117 09:26:12 -66.679100 0.0144 BFGS: 118 09:26:12 -66.679206 0.0142 BFGS: 119 09:26:12 -66.679425 0.0135 BFGS: 120 09:26:12 -66.679799 0.0189 BFGS: 121 09:26:12 -66.680202 0.0187 BFGS: 122 09:26:12 -66.680407 0.0098 BFGS: 123 09:26:13 -66.680449 0.0030 BFGS: 124 09:26:13 -66.680455 0.0025 BFGS: 125 09:26:13 -66.680458 0.0023 BFGS: 126 09:26:13 -66.680464 0.0036 BFGS: 127 09:26:13 -66.680470 0.0039 BFGS: 128 09:26:13 -66.680474 0.0026 BFGS: 129 09:26:13 -66.680476 0.0009 BFGS: 130 09:26:13 -66.680476 0.0007 BFGS: 131 09:26:13 -66.680477 0.0007 BFGS: 132 09:26:13 -66.680477 0.0007 BFGS: 133 09:26:13 -66.680477 0.0005 BFGS: 134 09:26:13 -66.680477 0.0002 BFGS: 135 09:26:13 -66.680477 0.0000 BFGS: 136 09:26:13 -66.680477 0.0000 BFGS: 137 09:26:13 -66.680477 0.0000 BFGS: 138 09:26:13 -66.680477 0.0000 BFGS: 139 09:26:14 -66.680477 0.0000 BFGS: 140 09:26:14 -66.680477 0.0000 BFGS: 141 09:26:14 -66.680477 0.0000 Minimization converged after 141 steps. Maximum force component: 4.783020508955169e-09 eV/Angstrom Maximum stress component: 5.765637747263913e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[6.77039346e-01 0.00000000e+00 1.61637473e-01] [3.22960654e-01 4.88015825e-33 8.38362527e-01] [1.77039346e-01 5.00000000e-01 1.61637473e-01] [8.22960654e-01 5.00000000e-01 8.38362527e-01] [6.41008134e-01 8.54027693e-33 9.06505723e-01] [3.58991866e-01 9.15029671e-34 9.34942765e-02] [1.41008134e-01 5.00000000e-01 9.06505723e-01] [8.58991866e-01 5.00000000e-01 9.34942765e-02] [1.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [1.00000000e+00 3.05009890e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.87525134e-01 1.83005934e-33 6.71098759e-01] [3.12474866e-01 1.83005934e-33 3.28901241e-01] [1.87525134e-01 5.00000000e-01 6.71098759e-01] [8.12474866e-01 5.00000000e-01 3.28901241e-01] [6.68510133e-01 1.83005934e-33 4.33227133e-01] [3.31489867e-01 7.93025715e-33 5.66772867e-01] [1.68510133e-01 5.00000000e-01 4.33227133e-01] [8.31489867e-01 5.00000000e-01 5.66772867e-01] [9.98933811e-01 6.71021759e-33 7.47102721e-01] [1.06618948e-03 1.83005934e-33 2.52897279e-01] [4.98933811e-01 5.00000000e-01 7.47102721e-01] [5.01066189e-01 5.00000000e-01 2.52897279e-01] [1.62318315e-01 1.28104154e-32 5.37431826e-01] [8.37681685e-01 0.00000000e+00 4.62568174e-01] [6.62318315e-01 5.00000000e-01 5.37431826e-01] [3.37681685e-01 5.00000000e-01 4.62568174e-01] [1.63770378e-01 7.62524726e-35 3.15003421e-02] [8.36229622e-01 1.22003956e-33 9.68499658e-01] [6.63770378e-01 5.00000000e-01 3.15003421e-02] [3.36229622e-01 5.00000000e-01 9.68499658e-01] [4.12795941e-01 2.49672675e-01 7.85393821e-01] [5.87204059e-01 2.49672675e-01 2.14606179e-01] [9.12795941e-01 7.49672675e-01 7.85393821e-01] [8.72040587e-02 7.49672675e-01 2.14606179e-01] [5.87204059e-01 7.50327325e-01 2.14606179e-01] [4.12795941e-01 7.50327325e-01 7.85393821e-01] [8.72040587e-02 2.50327325e-01 2.14606179e-01] [9.12795941e-01 2.50327325e-01 7.85393821e-01] [9.14350672e-01 7.53751760e-01 2.94937266e-01] [8.56493277e-02 7.53751760e-01 7.05062734e-01] [4.14350672e-01 2.53751760e-01 2.94937266e-01] [5.85649328e-01 2.53751760e-01 7.05062734e-01] [8.56493277e-02 2.46248240e-01 7.05062734e-01] [9.14350672e-01 2.46248240e-01 2.94937266e-01] [5.85649328e-01 7.46248240e-01 7.05062734e-01] [4.14350672e-01 7.46248240e-01 2.94937266e-01]] cellpar = Cell([[19.04105675837871, -2.4294571080124452e-17, -0.3513449551224336], [-6.670777324573997e-18, 5.051455720235969, 2.378186123285092e-17], [-15.095623502787126, 5.568726255664799e-17, 8.396280178903854]]) forces = [[-1.42971260e-09 -9.00200702e-27 -2.38625118e-09] [ 1.42971260e-09 9.00201869e-27 2.38625118e-09] [-1.42971260e-09 -9.00201869e-27 -2.38625118e-09] [ 1.42971260e-09 9.00201869e-27 2.38625118e-09] [-4.93027494e-10 -2.47585353e-27 -6.82835932e-10] [ 4.93027494e-10 2.47585353e-27 6.82835932e-10] [-4.93027494e-10 -2.47585353e-27 -6.82835932e-10] [ 4.93027494e-10 2.47585353e-27 6.82835932e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.72978408e-10 -9.28267428e-27 -2.19441431e-09] [ 4.72978408e-10 9.28267428e-27 2.19441431e-09] [-4.72978408e-10 -9.28267428e-27 -2.19441431e-09] [ 4.72978408e-10 9.28267428e-27 2.19441431e-09] [ 8.91159738e-10 5.20662770e-27 1.39725004e-09] [-8.91159738e-10 -5.20662770e-27 -1.39725004e-09] [ 8.91159738e-10 5.20662770e-27 1.39725004e-09] [-8.91159738e-10 -5.20662770e-27 -1.39725004e-09] [-1.50948614e-09 6.91291196e-27 1.13920187e-09] [ 1.50948614e-09 -6.91291196e-27 -1.13920187e-09] [-1.50948614e-09 6.91291196e-27 1.13920187e-09] [ 1.50948614e-09 -6.91291196e-27 -1.13920187e-09] [-5.27722008e-10 -1.55975394e-26 -3.61624599e-09] [ 5.27722008e-10 1.55975394e-26 3.61624599e-09] [-5.27722008e-10 -1.55975394e-26 -3.61624599e-09] [ 5.27722008e-10 1.55975394e-26 3.61624599e-09] [-2.48098299e-09 -6.75223216e-27 -2.16440034e-09] [ 2.48098299e-09 6.75223216e-27 2.16440034e-09] [-2.48098299e-09 -6.75223216e-27 -2.16440034e-09] [ 2.48098299e-09 6.75223216e-27 2.16440034e-09] [ 9.60132894e-10 4.78302051e-09 2.08059071e-09] [-9.60132894e-10 4.78302051e-09 -2.08059071e-09] [ 9.60132894e-10 4.78302051e-09 2.08059071e-09] [-9.60132894e-10 4.78302051e-09 -2.08059071e-09] [-9.60132894e-10 -4.78302051e-09 -2.08059071e-09] [ 9.60132894e-10 -4.78302051e-09 2.08059071e-09] [-9.60132894e-10 -4.78302051e-09 -2.08059071e-09] [ 9.60132894e-10 -4.78302051e-09 2.08059071e-09] [-7.90212376e-10 1.23730332e-09 2.61369360e-09] [ 7.90212376e-10 1.23730332e-09 -2.61369360e-09] [-7.90212376e-10 1.23730332e-09 2.61369360e-09] [ 7.90212376e-10 1.23730332e-09 -2.61369360e-09] [ 7.90212376e-10 -1.23730332e-09 -2.61369360e-09] [-7.90212376e-10 -1.23730332e-09 2.61369360e-09] [ 7.90212376e-10 -1.23730332e-09 -2.61369360e-09] [-7.90212376e-10 -1.23730332e-09 2.61369360e-09]] stress = [ 5.76563775e-11 1.52276153e-11 -3.72948245e-11 1.00298571e-29 3.44287154e-12 7.43957068e-29] energy per atom = -1.3891766091190527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0