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: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== 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 17:10:47 -80.826342 0.4455 BFGS: 1 17:10:47 -80.852727 0.3550 BFGS: 2 17:10:48 -80.922965 0.2722 BFGS: 3 17:10:48 -80.929791 0.2720 BFGS: 4 17:10:48 -80.957209 0.2641 BFGS: 5 17:10:48 -80.965982 0.2539 BFGS: 6 17:10:48 -80.973667 0.2369 BFGS: 7 17:10:48 -80.981556 0.2143 BFGS: 8 17:10:48 -80.993608 0.1749 BFGS: 9 17:10:48 -81.003085 0.1538 BFGS: 10 17:10:48 -81.008867 0.1304 BFGS: 11 17:10:48 -81.013180 0.1201 BFGS: 12 17:10:48 -81.018959 0.1285 BFGS: 13 17:10:48 -81.026084 0.1286 BFGS: 14 17:10:48 -81.032123 0.1213 BFGS: 15 17:10:48 -81.036009 0.1291 BFGS: 16 17:10:48 -81.039758 0.1309 BFGS: 17 17:10:48 -81.045674 0.1271 BFGS: 18 17:10:48 -81.052907 0.1399 BFGS: 19 17:10:48 -81.059983 0.1234 BFGS: 20 17:10:48 -81.066130 0.1016 BFGS: 21 17:10:48 -81.070660 0.1088 BFGS: 22 17:10:48 -81.073919 0.1010 BFGS: 23 17:10:48 -81.078659 0.0916 BFGS: 24 17:10:48 -81.081954 0.0859 BFGS: 25 17:10:48 -81.084124 0.0698 BFGS: 26 17:10:48 -81.085538 0.0641 BFGS: 27 17:10:48 -81.087154 0.0593 BFGS: 28 17:10:48 -81.088814 0.0564 BFGS: 29 17:10:48 -81.090045 0.0637 BFGS: 30 17:10:48 -81.090792 0.0603 BFGS: 31 17:10:48 -81.091448 0.0519 BFGS: 32 17:10:48 -81.092257 0.0416 BFGS: 33 17:10:48 -81.093001 0.0326 BFGS: 34 17:10:48 -81.093394 0.0299 BFGS: 35 17:10:48 -81.093561 0.0252 BFGS: 36 17:10:48 -81.093705 0.0231 BFGS: 37 17:10:48 -81.093892 0.0212 BFGS: 38 17:10:48 -81.094055 0.0194 BFGS: 39 17:10:48 -81.094160 0.0183 BFGS: 40 17:10:48 -81.094250 0.0182 BFGS: 41 17:10:48 -81.094390 0.0197 BFGS: 42 17:10:48 -81.094597 0.0216 BFGS: 43 17:10:48 -81.094797 0.0227 BFGS: 44 17:10:48 -81.094910 0.0224 BFGS: 45 17:10:48 -81.094977 0.0216 BFGS: 46 17:10:48 -81.095076 0.0203 BFGS: 47 17:10:48 -81.095291 0.0237 BFGS: 48 17:10:48 -81.095703 0.0307 BFGS: 49 17:10:48 -81.096261 0.0323 BFGS: 50 17:10:48 -81.096666 0.0211 BFGS: 51 17:10:48 -81.096805 0.0121 BFGS: 52 17:10:48 -81.096848 0.0123 BFGS: 53 17:10:48 -81.096893 0.0124 BFGS: 54 17:10:48 -81.096962 0.0121 BFGS: 55 17:10:48 -81.097028 0.0111 BFGS: 56 17:10:48 -81.097067 0.0119 BFGS: 57 17:10:48 -81.097091 0.0123 BFGS: 58 17:10:48 -81.097121 0.0125 BFGS: 59 17:10:48 -81.097173 0.0120 BFGS: 60 17:10:48 -81.097243 0.0135 BFGS: 61 17:10:48 -81.097310 0.0149 BFGS: 62 17:10:48 -81.097362 0.0129 BFGS: 63 17:10:48 -81.097413 0.0140 BFGS: 64 17:10:48 -81.097473 0.0129 BFGS: 65 17:10:48 -81.097525 0.0072 BFGS: 66 17:10:48 -81.097545 0.0032 BFGS: 67 17:10:48 -81.097550 0.0029 BFGS: 68 17:10:48 -81.097552 0.0027 BFGS: 69 17:10:48 -81.097556 0.0028 BFGS: 70 17:10:48 -81.097562 0.0031 BFGS: 71 17:10:48 -81.097569 0.0034 BFGS: 72 17:10:48 -81.097573 0.0026 BFGS: 73 17:10:48 -81.097575 0.0023 BFGS: 74 17:10:48 -81.097577 0.0027 BFGS: 75 17:10:48 -81.097581 0.0034 BFGS: 76 17:10:48 -81.097586 0.0037 BFGS: 77 17:10:48 -81.097591 0.0032 BFGS: 78 17:10:48 -81.097594 0.0025 BFGS: 79 17:10:48 -81.097596 0.0021 BFGS: 80 17:10:48 -81.097598 0.0021 BFGS: 81 17:10:48 -81.097600 0.0018 BFGS: 82 17:10:48 -81.097602 0.0010 BFGS: 83 17:10:48 -81.097602 0.0005 BFGS: 84 17:10:48 -81.097602 0.0005 BFGS: 85 17:10:48 -81.097602 0.0005 BFGS: 86 17:10:48 -81.097603 0.0006 BFGS: 87 17:10:48 -81.097603 0.0007 BFGS: 88 17:10:48 -81.097604 0.0006 BFGS: 89 17:10:48 -81.097604 0.0003 BFGS: 90 17:10:48 -81.097604 0.0001 BFGS: 91 17:10:48 -81.097604 0.0001 BFGS: 92 17:10:48 -81.097604 0.0001 BFGS: 93 17:10:48 -81.097604 0.0001 BFGS: 94 17:10:48 -81.097604 0.0001 BFGS: 95 17:10:48 -81.097604 0.0000 BFGS: 96 17:10:48 -81.097604 0.0000 BFGS: 97 17:10:48 -81.097604 0.0000 BFGS: 98 17:10:48 -81.097604 0.0000 BFGS: 99 17:10:48 -81.097604 0.0000 BFGS: 100 17:10:48 -81.097604 0.0000 Minimization converged after 100 steps. Maximum force component: 3.5511797625772945e-10 eV/Angstrom Maximum stress component: 1.941061877622177e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08478662e-17 5.00000000e-01 5.00000000e-01] [6.39785138e-01 2.68358739e-02 6.39177428e-01] [3.60214862e-01 5.26835874e-01 8.60822572e-01] [3.60214862e-01 9.73164126e-01 3.60822572e-01] [6.39785138e-01 4.73164126e-01 1.39177428e-01] [8.22788953e-01 2.91759068e-01 8.49470358e-01] [1.77211047e-01 7.91759068e-01 6.50529642e-01] [1.77211047e-01 7.08240932e-01 1.50529642e-01] [8.22788953e-01 2.08240932e-01 3.49470358e-01] [8.72150454e-01 6.58350932e-01 8.98369318e-01] [1.27849546e-01 1.58350932e-01 6.01630682e-01] [1.27849546e-01 3.41649068e-01 1.01630682e-01] [8.72150454e-01 8.41649068e-01 3.98369318e-01] [5.43994600e-01 1.23924426e-01 1.00791856e-01] [4.56005400e-01 6.23924426e-01 3.99208144e-01] [4.56005400e-01 8.76075574e-01 8.99208144e-01] [5.43994600e-01 3.76075574e-01 6.00791856e-01] [6.54945180e-01 6.96842915e-01 6.52501798e-01] [3.45054820e-01 1.96842915e-01 8.47498202e-01] [3.45054820e-01 3.03157085e-01 3.47498202e-01] [6.54945180e-01 8.03157085e-01 1.52501798e-01]] cellpar = Cell([[5.130093869410212, -1.100189748140844e-19, -0.10217365395785252], [-2.788413469224885e-19, 7.629219558086703, -5.754556652689047e-18], [0.8883270986497528, -6.47053124201373e-18, 8.501157665300946]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.99027504e-10 -1.55416159e-10 1.78207367e-10] [ 1.99027504e-10 -1.55416159e-10 -1.78207367e-10] [ 1.99027504e-10 1.55416159e-10 -1.78207367e-10] [-1.99027504e-10 1.55416159e-10 1.78207367e-10] [ 4.67967232e-11 3.55117976e-10 4.36550080e-11] [-4.67967232e-11 3.55117976e-10 -4.36550080e-11] [-4.67967232e-11 -3.55117976e-10 -4.36550080e-11] [ 4.67967232e-11 -3.55117976e-10 4.36550080e-11] [-3.04167745e-10 1.18999862e-12 9.79854245e-11] [ 3.04167745e-10 1.18999862e-12 -9.79854245e-11] [ 3.04167745e-10 -1.18999862e-12 -9.79854245e-11] [-3.04167745e-10 -1.18999862e-12 9.79854245e-11] [ 1.93018110e-10 -4.16985856e-11 1.17380955e-10] [-1.93018110e-10 -4.16985856e-11 -1.17380955e-10] [-1.93018110e-10 4.16985856e-11 -1.17380955e-10] [ 1.93018110e-10 4.16985856e-11 1.17380955e-10] [-5.13946836e-11 -2.98978150e-10 1.94858697e-10] [ 5.13946836e-11 -2.98978150e-10 -1.94858697e-10] [ 5.13946836e-11 2.98978150e-10 -1.94858697e-10] [-5.13946836e-11 2.98978150e-10 1.94858697e-10]] stress = [-1.94106188e-11 -9.04768976e-12 -9.35964948e-12 -4.00066405e-32 1.07071153e-12 1.51528830e-32] energy per atom = -3.6862547250093924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0