element(s): ['Al', 'Cu'] AFLOW prototype label: AB3_oP12_47_al_ejoz Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.68034657 0.5 0.5 ] [0. 0.5 0. ] [0.66369082 0. 0.5 ] [0.5 0.74517024 0. ] [0.16606445 0.75480173 0.5 ]] spacegroup = 47 cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]] ========================================= Step Time Energy fmax BFGS: 0 15:41:50 -42.886617 0.683186 BFGS: 1 15:41:50 -42.918012 0.640793 BFGS: 2 15:41:50 -43.033318 0.410075 BFGS: 3 15:41:50 -43.089849 0.592195 BFGS: 4 15:41:50 -43.112138 0.632693 BFGS: 5 15:41:50 -43.135788 0.458199 BFGS: 6 15:41:50 -43.153734 0.211436 BFGS: 7 15:41:50 -43.160711 0.178008 BFGS: 8 15:41:50 -43.163850 0.174421 BFGS: 9 15:41:51 -43.167796 0.196648 BFGS: 10 15:41:51 -43.173009 0.192427 BFGS: 11 15:41:51 -43.177927 0.151416 BFGS: 12 15:41:51 -43.181660 0.162485 BFGS: 13 15:41:51 -43.184956 0.130243 BFGS: 14 15:41:51 -43.188767 0.140939 BFGS: 15 15:41:51 -43.192002 0.115527 BFGS: 16 15:41:51 -43.193390 0.065362 BFGS: 17 15:41:51 -43.193798 0.060182 BFGS: 18 15:41:51 -43.194087 0.055282 BFGS: 19 15:41:51 -43.194544 0.044975 BFGS: 20 15:41:51 -43.195075 0.036853 BFGS: 21 15:41:51 -43.195451 0.027064 BFGS: 22 15:41:51 -43.195612 0.027296 BFGS: 23 15:41:51 -43.195694 0.020712 BFGS: 24 15:41:51 -43.195765 0.011915 BFGS: 25 15:41:51 -43.195807 0.010082 BFGS: 26 15:41:51 -43.195820 0.006260 BFGS: 27 15:41:51 -43.195825 0.004566 BFGS: 28 15:41:51 -43.195829 0.003177 BFGS: 29 15:41:51 -43.195833 0.003237 BFGS: 30 15:41:51 -43.195835 0.003167 BFGS: 31 15:41:52 -43.195835 0.002937 BFGS: 32 15:41:52 -43.195836 0.002673 BFGS: 33 15:41:52 -43.195837 0.002478 BFGS: 34 15:41:52 -43.195840 0.003253 BFGS: 35 15:41:52 -43.195844 0.003816 BFGS: 36 15:41:52 -43.195848 0.002874 BFGS: 37 15:41:52 -43.195850 0.000985 BFGS: 38 15:41:52 -43.195850 0.000107 BFGS: 39 15:41:52 -43.195850 0.000006 BFGS: 40 15:41:52 -43.195850 0.000001 BFGS: 41 15:41:53 -43.195850 0.000000 BFGS: 42 15:41:53 -43.195850 0.000000 Minimization converged after 42 steps. Maximum force component: 5.135588718395004e-09 eV/Angstrom Maximum stress component: 2.0591662586201387e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.69328957e-01 5.00000000e-01 5.00000000e-01] [3.30671043e-01 5.00000000e-01 5.00000000e-01] [5.04950862e-69 5.00000000e-01 9.74198163e-33] [6.64385228e-01 0.00000000e+00 5.00000000e-01] [3.35614772e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.65466633e-01 0.00000000e+00] [5.00000000e-01 2.34533367e-01 1.46129724e-32] [1.66995177e-01 7.49650011e-01 5.00000000e-01] [8.33004823e-01 2.50349989e-01 5.00000000e-01] [8.33004823e-01 7.49650011e-01 5.00000000e-01] [1.66995177e-01 2.50349989e-01 5.00000000e-01]] cellpar = Cell([[7.345677424129335, -1.6172985819388635e-52, -2.382704813370273e-36], [-3.478983086128217e-52, 8.516467395494962, 2.532404669145609e-16], [-2.0172706000980753e-36, 7.742038893883166e-17, 2.5304813981807053]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.14328645e-10 -2.38569993e-49 -7.79764784e-33] [-3.14328645e-10 1.19284996e-49 3.89882392e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.13558872e-09 7.45531227e-51 2.43676495e-34] [ 5.13558872e-09 -1.49106245e-50 -4.87352990e-34] [ 6.53787391e-62 -1.60045590e-09 -4.75901780e-26] [-6.53787391e-62 1.60045590e-09 4.75901780e-26] [ 8.54929196e-11 -7.57107486e-11 -2.25129632e-27] [-8.54929196e-11 7.57107486e-11 2.25128853e-27] [-8.54929196e-11 -7.57107486e-11 -2.25128073e-27] [ 8.54929196e-11 7.57107486e-11 2.25128853e-27]] stress = [ 2.05916626e-10 1.20752731e-10 3.60993586e-11 2.44774669e-25 -3.31554909e-34 -7.99629532e-51] energy per atom = -3.5996541425853237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0