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_DongKimKo_2012_CoAl__MO_099716416216_001 ==== 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 11:38:14 -80.835734 0.446316 BFGS: 1 11:38:14 -80.862308 0.355515 BFGS: 2 11:38:14 -80.932995 0.274916 BFGS: 3 11:38:14 -80.939898 0.274586 BFGS: 4 11:38:14 -80.967580 0.266213 BFGS: 5 11:38:14 -80.976553 0.255660 BFGS: 6 11:38:14 -80.984368 0.238223 BFGS: 7 11:38:14 -80.992318 0.215324 BFGS: 8 11:38:14 -81.004443 0.175333 BFGS: 9 11:38:14 -81.013968 0.153524 BFGS: 10 11:38:14 -81.019756 0.129467 BFGS: 11 11:38:14 -81.024047 0.120018 BFGS: 12 11:38:14 -81.029787 0.127933 BFGS: 13 11:38:14 -81.036870 0.128064 BFGS: 14 11:38:14 -81.042881 0.121425 BFGS: 15 11:38:14 -81.046741 0.129255 BFGS: 16 11:38:14 -81.050447 0.131118 BFGS: 17 11:38:14 -81.056300 0.127509 BFGS: 18 11:38:14 -81.063522 0.139756 BFGS: 19 11:38:14 -81.070580 0.123086 BFGS: 20 11:38:14 -81.076712 0.102561 BFGS: 21 11:38:14 -81.081212 0.109741 BFGS: 22 11:38:14 -81.084482 0.101191 BFGS: 23 11:38:14 -81.089238 0.091940 BFGS: 24 11:38:14 -81.092587 0.086378 BFGS: 25 11:38:14 -81.094799 0.070012 BFGS: 26 11:38:14 -81.096233 0.064208 BFGS: 27 11:38:14 -81.097862 0.059398 BFGS: 28 11:38:14 -81.099551 0.056841 BFGS: 29 11:38:14 -81.100815 0.064763 BFGS: 30 11:38:14 -81.101586 0.061384 BFGS: 31 11:38:14 -81.102255 0.052760 BFGS: 32 11:38:15 -81.103075 0.041640 BFGS: 33 11:38:15 -81.103826 0.032648 BFGS: 34 11:38:15 -81.104220 0.029549 BFGS: 35 11:38:15 -81.104385 0.024924 BFGS: 36 11:38:15 -81.104527 0.023207 BFGS: 37 11:38:15 -81.104714 0.021362 BFGS: 38 11:38:15 -81.104878 0.019523 BFGS: 39 11:38:16 -81.104986 0.018341 BFGS: 40 11:38:16 -81.105077 0.018083 BFGS: 41 11:38:16 -81.105218 0.019656 BFGS: 42 11:38:16 -81.105423 0.021555 BFGS: 43 11:38:16 -81.105619 0.022674 BFGS: 44 11:38:16 -81.105730 0.022394 BFGS: 45 11:38:16 -81.105797 0.021571 BFGS: 46 11:38:16 -81.105897 0.020296 BFGS: 47 11:38:17 -81.106117 0.024036 BFGS: 48 11:38:17 -81.106534 0.030977 BFGS: 49 11:38:17 -81.107094 0.032022 BFGS: 50 11:38:17 -81.107495 0.020619 BFGS: 51 11:38:17 -81.107631 0.012220 BFGS: 52 11:38:17 -81.107674 0.012436 BFGS: 53 11:38:17 -81.107719 0.012521 BFGS: 54 11:38:17 -81.107788 0.012204 BFGS: 55 11:38:17 -81.107854 0.011177 BFGS: 56 11:38:17 -81.107893 0.011872 BFGS: 57 11:38:17 -81.107917 0.012344 BFGS: 58 11:38:18 -81.107948 0.012510 BFGS: 59 11:38:18 -81.108001 0.012038 BFGS: 60 11:38:18 -81.108073 0.013713 BFGS: 61 11:38:18 -81.108140 0.014921 BFGS: 62 11:38:18 -81.108192 0.012774 BFGS: 63 11:38:18 -81.108244 0.014338 BFGS: 64 11:38:18 -81.108306 0.013136 BFGS: 65 11:38:18 -81.108358 0.007184 BFGS: 66 11:38:18 -81.108379 0.003079 BFGS: 67 11:38:18 -81.108383 0.002756 BFGS: 68 11:38:18 -81.108385 0.002644 BFGS: 69 11:38:18 -81.108388 0.002744 BFGS: 70 11:38:18 -81.108395 0.003162 BFGS: 71 11:38:18 -81.108402 0.003502 BFGS: 72 11:38:18 -81.108406 0.002681 BFGS: 73 11:38:18 -81.108408 0.002139 BFGS: 74 11:38:18 -81.108410 0.002663 BFGS: 75 11:38:19 -81.108413 0.003377 BFGS: 76 11:38:19 -81.108419 0.003692 BFGS: 77 11:38:19 -81.108424 0.003207 BFGS: 78 11:38:19 -81.108428 0.002420 BFGS: 79 11:38:19 -81.108429 0.001955 BFGS: 80 11:38:19 -81.108431 0.001790 BFGS: 81 11:38:19 -81.108433 0.001606 BFGS: 82 11:38:19 -81.108434 0.000952 BFGS: 83 11:38:19 -81.108434 0.000523 BFGS: 84 11:38:19 -81.108434 0.000501 BFGS: 85 11:38:19 -81.108434 0.000504 BFGS: 86 11:38:19 -81.108435 0.000566 BFGS: 87 11:38:19 -81.108435 0.000673 BFGS: 88 11:38:20 -81.108436 0.000626 BFGS: 89 11:38:20 -81.108436 0.000317 BFGS: 90 11:38:20 -81.108436 0.000091 BFGS: 91 11:38:20 -81.108436 0.000054 BFGS: 92 11:38:20 -81.108436 0.000052 BFGS: 93 11:38:20 -81.108436 0.000046 BFGS: 94 11:38:20 -81.108436 0.000035 BFGS: 95 11:38:20 -81.108436 0.000020 BFGS: 96 11:38:20 -81.108436 0.000008 BFGS: 97 11:38:21 -81.108436 0.000002 BFGS: 98 11:38:21 -81.108436 0.000000 BFGS: 99 11:38:21 -81.108436 0.000000 BFGS: 100 11:38:21 -81.108436 0.000000 Minimization converged after 100 steps. Maximum force component: 6.579546885619736e-10 eV/Angstrom Maximum stress component: 2.6983000067416548e-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] [1.40680167e-16 5.00000000e-01 5.00000000e-01] [6.39711528e-01 2.68849854e-02 6.39135541e-01] [3.60288472e-01 5.26884985e-01 8.60864459e-01] [3.60288472e-01 9.73115015e-01 3.60864459e-01] [6.39711528e-01 4.73115015e-01 1.39135541e-01] [8.22797008e-01 2.91746546e-01 8.49438813e-01] [1.77202992e-01 7.91746546e-01 6.50561187e-01] [1.77202992e-01 7.08253454e-01 1.50561187e-01] [8.22797008e-01 2.08253454e-01 3.49438813e-01] [8.72245667e-01 6.58287521e-01 8.98402990e-01] [1.27754333e-01 1.58287521e-01 6.01597010e-01] [1.27754333e-01 3.41712479e-01 1.01597010e-01] [8.72245667e-01 8.41712479e-01 3.98402990e-01] [5.43951571e-01 1.23921571e-01 1.00786650e-01] [4.56048429e-01 6.23921571e-01 3.99213350e-01] [4.56048429e-01 8.76078429e-01 8.99213350e-01] [5.43951571e-01 3.76078429e-01 6.00786650e-01] [6.55056096e-01 6.96858806e-01 6.52509073e-01] [3.44943904e-01 1.96858806e-01 8.47490927e-01] [3.44943904e-01 3.03141194e-01 3.47490927e-01] [6.55056096e-01 8.03141194e-01 1.52509073e-01]] cellpar = Cell([[5.13063694481888, -1.0749678321459972e-19, -0.10210417975033143], [-2.6778980842849743e-19, 7.6299402389961735, -3.566597495610962e-18], [0.8885560203838072, -4.028619457385199e-18, 8.502447315079543]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.15781492e-10 -1.91990970e-10 1.71036083e-10] [ 2.15781492e-10 -1.91990970e-10 -1.71036083e-10] [ 2.15781492e-10 1.91990970e-10 -1.71036083e-10] [-2.15781492e-10 1.91990970e-10 1.71036083e-10] [ 3.24839153e-11 6.57954689e-10 1.81288009e-10] [-3.24839153e-11 6.57954689e-10 -1.81288009e-10] [-3.24839153e-11 -6.57954689e-10 -1.81288009e-10] [ 3.24839153e-11 -6.57954689e-10 1.81288009e-10] [-2.12446963e-10 3.54948682e-10 1.45499280e-10] [ 2.12446963e-10 3.54948682e-10 -1.45499280e-10] [ 2.12446963e-10 -3.54948682e-10 -1.45499280e-10] [-2.12446963e-10 -3.54948682e-10 1.45499280e-10] [ 3.60847944e-10 -6.80853637e-11 1.07751061e-10] [-3.60847944e-10 -6.80853637e-11 -1.07751061e-10] [-3.60847944e-10 6.80853637e-11 -1.07751061e-10] [ 3.60847944e-10 6.80853637e-11 1.07751061e-10] [-7.85864342e-11 -4.31377737e-10 3.60717175e-10] [ 7.85864342e-11 -4.31377737e-10 -3.60717175e-10] [ 7.85864342e-11 4.31377737e-10 -3.60717175e-10] [-7.85864342e-11 4.31377737e-10 3.60717175e-10]] stress = [-2.69830001e-11 -1.68949900e-11 -1.85388499e-11 -3.75147249e-27 3.28566319e-12 3.57695423e-31] energy per atom = -3.6867470838311855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0