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_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 17:10:46 -80.835734 0.4463 BFGS: 1 17:10:46 -80.862308 0.3555 BFGS: 2 17:10:46 -80.932995 0.2749 BFGS: 3 17:10:46 -80.939898 0.2746 BFGS: 4 17:10:46 -80.967580 0.2662 BFGS: 5 17:10:46 -80.976553 0.2557 BFGS: 6 17:10:46 -80.984368 0.2382 BFGS: 7 17:10:46 -80.992318 0.2153 BFGS: 8 17:10:46 -81.004443 0.1753 BFGS: 9 17:10:46 -81.013968 0.1535 BFGS: 10 17:10:46 -81.019756 0.1295 BFGS: 11 17:10:46 -81.024047 0.1200 BFGS: 12 17:10:46 -81.029787 0.1279 BFGS: 13 17:10:46 -81.036870 0.1281 BFGS: 14 17:10:46 -81.042881 0.1214 BFGS: 15 17:10:46 -81.046741 0.1293 BFGS: 16 17:10:46 -81.050447 0.1311 BFGS: 17 17:10:46 -81.056300 0.1275 BFGS: 18 17:10:46 -81.063522 0.1398 BFGS: 19 17:10:46 -81.070580 0.1231 BFGS: 20 17:10:46 -81.076712 0.1026 BFGS: 21 17:10:46 -81.081212 0.1097 BFGS: 22 17:10:46 -81.084482 0.1012 BFGS: 23 17:10:46 -81.089238 0.0919 BFGS: 24 17:10:46 -81.092587 0.0864 BFGS: 25 17:10:46 -81.094799 0.0700 BFGS: 26 17:10:46 -81.096233 0.0642 BFGS: 27 17:10:46 -81.097862 0.0594 BFGS: 28 17:10:47 -81.099551 0.0568 BFGS: 29 17:10:47 -81.100815 0.0648 BFGS: 30 17:10:47 -81.101586 0.0614 BFGS: 31 17:10:47 -81.102255 0.0528 BFGS: 32 17:10:47 -81.103075 0.0416 BFGS: 33 17:10:47 -81.103826 0.0326 BFGS: 34 17:10:47 -81.104220 0.0295 BFGS: 35 17:10:47 -81.104385 0.0249 BFGS: 36 17:10:47 -81.104527 0.0232 BFGS: 37 17:10:47 -81.104714 0.0214 BFGS: 38 17:10:47 -81.104878 0.0195 BFGS: 39 17:10:47 -81.104986 0.0183 BFGS: 40 17:10:47 -81.105077 0.0181 BFGS: 41 17:10:47 -81.105218 0.0197 BFGS: 42 17:10:47 -81.105423 0.0216 BFGS: 43 17:10:47 -81.105619 0.0227 BFGS: 44 17:10:47 -81.105730 0.0224 BFGS: 45 17:10:47 -81.105797 0.0216 BFGS: 46 17:10:47 -81.105897 0.0203 BFGS: 47 17:10:47 -81.106117 0.0240 BFGS: 48 17:10:47 -81.106534 0.0310 BFGS: 49 17:10:47 -81.107094 0.0320 BFGS: 50 17:10:47 -81.107495 0.0206 BFGS: 51 17:10:47 -81.107631 0.0122 BFGS: 52 17:10:47 -81.107674 0.0124 BFGS: 53 17:10:47 -81.107719 0.0125 BFGS: 54 17:10:47 -81.107788 0.0122 BFGS: 55 17:10:47 -81.107854 0.0112 BFGS: 56 17:10:47 -81.107893 0.0119 BFGS: 57 17:10:47 -81.107917 0.0123 BFGS: 58 17:10:47 -81.107948 0.0125 BFGS: 59 17:10:47 -81.108001 0.0120 BFGS: 60 17:10:47 -81.108073 0.0137 BFGS: 61 17:10:47 -81.108140 0.0149 BFGS: 62 17:10:47 -81.108192 0.0128 BFGS: 63 17:10:47 -81.108244 0.0143 BFGS: 64 17:10:47 -81.108306 0.0131 BFGS: 65 17:10:47 -81.108358 0.0072 BFGS: 66 17:10:47 -81.108379 0.0031 BFGS: 67 17:10:47 -81.108383 0.0028 BFGS: 68 17:10:47 -81.108385 0.0026 BFGS: 69 17:10:48 -81.108388 0.0027 BFGS: 70 17:10:48 -81.108395 0.0032 BFGS: 71 17:10:48 -81.108402 0.0035 BFGS: 72 17:10:48 -81.108406 0.0027 BFGS: 73 17:10:48 -81.108408 0.0021 BFGS: 74 17:10:48 -81.108410 0.0027 BFGS: 75 17:10:48 -81.108413 0.0034 BFGS: 76 17:10:48 -81.108419 0.0037 BFGS: 77 17:10:48 -81.108424 0.0032 BFGS: 78 17:10:48 -81.108428 0.0024 BFGS: 79 17:10:48 -81.108429 0.0020 BFGS: 80 17:10:48 -81.108431 0.0018 BFGS: 81 17:10:48 -81.108433 0.0016 BFGS: 82 17:10:48 -81.108434 0.0010 BFGS: 83 17:10:48 -81.108434 0.0005 BFGS: 84 17:10:48 -81.108434 0.0005 BFGS: 85 17:10:48 -81.108434 0.0005 BFGS: 86 17:10:48 -81.108435 0.0006 BFGS: 87 17:10:48 -81.108435 0.0007 BFGS: 88 17:10:48 -81.108436 0.0006 BFGS: 89 17:10:48 -81.108436 0.0003 BFGS: 90 17:10:48 -81.108436 0.0001 BFGS: 91 17:10:48 -81.108436 0.0001 BFGS: 92 17:10:48 -81.108436 0.0001 BFGS: 93 17:10:48 -81.108436 0.0000 BFGS: 94 17:10:48 -81.108436 0.0000 BFGS: 95 17:10:48 -81.108436 0.0000 BFGS: 96 17:10:48 -81.108436 0.0000 BFGS: 97 17:10:48 -81.108436 0.0000 BFGS: 98 17:10:48 -81.108436 0.0000 BFGS: 99 17:10:48 -81.108436 0.0000 BFGS: 100 17:10:48 -81.108436 0.0000 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