element(s): ['Al', 'Li'] AFLOW prototype label: AB_cF16_227_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.365'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 227 cell = [[6.365, 0, 0], [0, 6.365, 0], [0, 0, 6.365]] ========================================= Step Time Energy fmax BFGS: 0 09:31:55 -141.519203 13.4424 BFGS: 1 09:31:56 -143.544737 13.5640 BFGS: 2 09:31:56 -145.588197 13.6814 BFGS: 3 09:31:56 -147.648908 13.7940 BFGS: 4 09:31:56 -149.726128 13.9014 BFGS: 5 09:31:56 -151.819038 14.0031 BFGS: 6 09:31:56 -153.926740 14.0985 BFGS: 7 09:31:56 -156.048250 14.1871 BFGS: 8 09:31:56 -158.182493 14.2682 BFGS: 9 09:31:56 -160.328297 14.3411 BFGS: 10 09:31:56 -162.484584 14.4179 BFGS: 11 09:31:56 -164.651504 14.4727 BFGS: 12 09:31:56 -166.825865 14.5170 BFGS: 13 09:31:56 -169.006040 14.5500 BFGS: 14 09:31:56 -171.191708 14.5876 BFGS: 15 09:31:56 -173.380627 14.5957 BFGS: 16 09:31:57 -175.569702 14.5895 BFGS: 17 09:31:57 -177.756721 14.5681 BFGS: 18 09:31:57 -179.939299 14.5301 BFGS: 19 09:31:57 -182.118811 14.5169 BFGS: 20 09:31:57 -184.291057 14.4431 BFGS: 21 09:31:57 -186.450719 14.3489 BFGS: 22 09:31:57 -188.594613 14.2326 BFGS: 23 09:31:57 -190.722559 14.1463 BFGS: 24 09:31:57 -192.832546 13.9825 BFGS: 25 09:31:57 -194.915945 13.7915 BFGS: 26 09:31:57 -196.968546 13.5715 BFGS: 27 09:31:57 -198.986590 13.3551 BFGS: 28 09:31:57 -200.969013 13.0715 BFGS: 29 09:31:57 -202.906263 12.7523 BFGS: 30 09:31:57 -204.792965 12.4087 BFGS: 31 09:31:57 -206.624970 12.0110 BFGS: 32 09:31:57 -208.394096 11.5698 BFGS: 33 09:31:57 -210.093591 11.0821 BFGS: 34 09:31:58 -211.716235 10.5446 BFGS: 35 09:31:58 -213.254319 9.9540 BFGS: 36 09:31:58 -214.699605 9.3067 BFGS: 37 09:31:58 -216.043299 8.5988 BFGS: 38 09:31:58 -217.276011 7.8262 BFGS: 39 09:31:58 -218.387716 6.9846 BFGS: 40 09:31:58 -219.367717 6.0694 BFGS: 41 09:31:59 -220.205421 5.0827 BFGS: 42 09:31:59 -220.888090 4.0051 BFGS: 43 09:31:59 -221.402493 2.8382 BFGS: 44 09:31:59 -221.734771 1.5758 BFGS: 45 09:31:59 -221.870140 0.2116 BFGS: 46 09:31:59 -221.872496 0.0095 BFGS: 47 09:31:59 -221.872501 0.0001 BFGS: 48 09:31:59 -221.872501 0.0000 BFGS: 49 09:31:59 -221.872501 0.0000 Minimization converged after 49 steps. Maximum force component: 1.257864330833663e-30 eV/Angstrom Maximum stress component: 4.011476247365602e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[5.04957910e-33 2.98585079e-33 3.63772760e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.69096708e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.14957284e-33 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.69096708e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[5.46696848224105, -3.3848020199574824e-33, -1.2885896875006033e-33], [-4.8167620704776553e-32, 5.46696848224105, -3.688264758190845e-17], [2.0454741185378177e-32, -3.688264758190847e-17, 5.46696848224105]]) forces = [[ 6.06470302e-31 -3.32716346e-31 -8.98474522e-32] [-5.95239371e-31 -3.59389809e-31 2.37955362e-31] [ 3.59389809e-31 1.79694904e-31 -4.49237261e-31] [-1.79694904e-31 8.42319864e-31 -1.19328647e-31] [-2.69542357e-31 -6.28932165e-31 4.63275925e-31] [ 6.73855892e-32 6.28932165e-31 9.88321974e-31] [-6.73855892e-32 -6.73855892e-32 -8.21261868e-31] [ 2.69542357e-31 -4.24306149e-48 6.28932165e-31] [ 3.59389809e-31 3.59389809e-31 7.46856946e-31] [ 3.59389809e-31 -4.15544466e-31 -4.49237261e-31] [-2.80773288e-31 -3.42543412e-31 7.46856946e-31] [ 3.14466083e-31 1.79694904e-31 -3.59389809e-31] [-2.24618631e-31 -3.93861311e-31 1.79694904e-31] [-8.98474522e-32 -5.68214942e-31 -3.94486470e-31] [ 4.51112488e-63 -3.59389809e-31 3.59389809e-31] [-3.81851672e-31 1.25786433e-30 -2.02156767e-31]] stress = [-4.01147625e-15 -4.01147625e-15 -4.01147625e-15 -5.70283773e-31 -6.87347043e-35 -1.22512752e-50] energy per atom = -13.867031324177088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0