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 13:04:21 -141.519203 13.442425 BFGS: 1 13:04:21 -143.544737 13.564021 BFGS: 2 13:04:22 -145.588197 13.681354 BFGS: 3 13:04:22 -147.648908 13.793970 BFGS: 4 13:04:23 -149.726128 13.901386 BFGS: 5 13:04:23 -151.819038 14.003085 BFGS: 6 13:04:24 -153.926740 14.098516 BFGS: 7 13:04:24 -156.048250 14.187091 BFGS: 8 13:04:25 -158.182493 14.268184 BFGS: 9 13:04:25 -160.328297 14.341126 BFGS: 10 13:04:26 -162.484584 14.417923 BFGS: 11 13:04:26 -164.651504 14.472673 BFGS: 12 13:04:27 -166.825865 14.517001 BFGS: 13 13:04:27 -169.006040 14.550047 BFGS: 14 13:04:28 -171.191708 14.587621 BFGS: 15 13:04:28 -173.380627 14.595679 BFGS: 16 13:04:29 -175.569702 14.589531 BFGS: 17 13:04:30 -177.756721 14.568071 BFGS: 18 13:04:30 -179.939299 14.530120 BFGS: 19 13:04:31 -182.118811 14.516880 BFGS: 20 13:04:31 -184.291057 14.443103 BFGS: 21 13:04:32 -186.450719 14.348851 BFGS: 22 13:04:32 -188.594613 14.232612 BFGS: 23 13:04:33 -190.722559 14.146333 BFGS: 24 13:04:33 -192.832546 13.982468 BFGS: 25 13:04:34 -194.915945 13.791505 BFGS: 26 13:04:34 -196.968546 13.571507 BFGS: 27 13:04:35 -198.986590 13.355060 BFGS: 28 13:04:35 -200.969013 13.071508 BFGS: 29 13:04:36 -202.906263 12.752349 BFGS: 30 13:04:37 -204.792965 12.408685 BFGS: 31 13:04:37 -206.624970 12.011027 BFGS: 32 13:04:38 -208.394096 11.569825 BFGS: 33 13:04:38 -210.093591 11.082083 BFGS: 34 13:04:39 -211.716235 10.544613 BFGS: 35 13:04:39 -213.254319 9.954021 BFGS: 36 13:04:40 -214.699605 9.306697 BFGS: 37 13:04:40 -216.043299 8.598795 BFGS: 38 13:04:41 -217.276011 7.826225 BFGS: 39 13:04:41 -218.387716 6.984629 BFGS: 40 13:04:42 -219.367717 6.069370 BFGS: 41 13:04:43 -220.205421 5.082681 BFGS: 42 13:04:43 -220.888090 4.005149 BFGS: 43 13:04:44 -221.402493 2.838168 BFGS: 44 13:04:44 -221.734771 1.575779 BFGS: 45 13:04:45 -221.870140 0.211634 BFGS: 46 13:04:45 -221.872496 0.009547 BFGS: 47 13:04:46 -221.872501 0.000054 BFGS: 48 13:04:47 -221.872501 0.000000 BFGS: 49 13:04:47 -221.872501 0.000000 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