element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A5B6C2_cP39_200_bfi_ek_g Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2788', '0.22828225', '0.16582201', '0.31979327', '0.78263364', '0.66493363', '0.24422714'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Mg'] representative atom coordinates = [[0.5 0.5 0.5 ] [0.16582201 0. 0.5 ] [0.78263364 0.78263364 0.78263364] [0.22828225 0. 0. ] [0.5 0.66493363 0.24422714] [0.31979327 0.5 0. ]] spacegroup = 200 cell = [[8.2788, 0, 0], [0, 8.2788, 0], [0, 0, 8.2788]] ========================================= Step Time Energy fmax BFGS: 0 16:40:00 -440.599465 7.944786 BFGS: 1 16:40:00 -443.332849 7.926481 BFGS: 2 16:40:00 -445.377143 7.925765 BFGS: 3 16:40:01 -447.103460 7.861385 BFGS: 4 16:40:01 -448.625821 7.765487 BFGS: 5 16:40:01 -450.011682 7.644890 BFGS: 6 16:40:01 -451.306667 7.509740 BFGS: 7 16:40:01 -452.539132 7.364309 BFGS: 8 16:40:01 -453.725705 7.210848 BFGS: 9 16:40:01 -454.876076 7.053702 BFGS: 10 16:40:01 -455.994875 6.886675 BFGS: 11 16:40:01 -457.084607 6.713709 BFGS: 12 16:40:01 -458.146267 6.535781 BFGS: 13 16:40:01 -459.179953 6.352296 BFGS: 14 16:40:01 -460.184728 6.159003 BFGS: 15 16:40:01 -461.159433 5.959455 BFGS: 16 16:40:02 -462.103254 5.756990 BFGS: 17 16:40:02 -463.014605 5.545744 BFGS: 18 16:40:02 -463.892525 5.326184 BFGS: 19 16:40:02 -464.734834 5.095707 BFGS: 20 16:40:02 -465.540173 4.858155 BFGS: 21 16:40:02 -466.306885 4.613220 BFGS: 22 16:40:02 -467.033310 4.359062 BFGS: 23 16:40:02 -467.718371 4.102362 BFGS: 24 16:40:02 -468.360020 3.830875 BFGS: 25 16:40:02 -468.956080 3.552163 BFGS: 26 16:40:02 -469.505315 3.263507 BFGS: 27 16:40:02 -470.005565 2.962288 BFGS: 28 16:40:02 -470.455482 2.653251 BFGS: 29 16:40:02 -470.852913 2.330326 BFGS: 30 16:40:03 -471.196938 2.005170 BFGS: 31 16:40:03 -471.485639 1.659288 BFGS: 32 16:40:04 -471.718560 1.311072 BFGS: 33 16:40:05 -471.893663 0.943928 BFGS: 34 16:40:05 -472.010155 0.574949 BFGS: 35 16:40:06 -472.067111 0.194610 BFGS: 36 16:40:06 -472.074303 0.120648 BFGS: 37 16:40:07 -472.075196 0.079357 BFGS: 38 16:40:07 -472.076118 0.061557 BFGS: 39 16:40:07 -472.076928 0.009950 BFGS: 40 16:40:08 -472.076959 0.003053 BFGS: 41 16:40:09 -472.076959 0.000504 BFGS: 42 16:40:09 -472.076959 0.000249 BFGS: 43 16:40:09 -472.076959 0.000029 BFGS: 44 16:40:10 -472.076959 0.000001 BFGS: 45 16:40:10 -472.076959 0.000000 BFGS: 46 16:40:11 -472.076959 0.000000 Minimization converged after 46 steps. Maximum force component: 3.25757120623668e-10 eV/Angstrom Maximum stress component: 1.2592637089210267e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.48989150e-01 0.00000000e+00 5.00000000e-01] [8.51010850e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.48989150e-01 1.23718676e-36] [5.00000000e-01 8.51010850e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.48989150e-01] [0.00000000e+00 5.00000000e-01 8.51010850e-01] [7.82361764e-01 7.82361764e-01 7.82361764e-01] [2.17638236e-01 2.17638236e-01 7.82361764e-01] [2.17638236e-01 7.82361764e-01 2.17638236e-01] [7.82361764e-01 2.17638236e-01 2.17638236e-01] [2.17638236e-01 2.17638236e-01 2.17638236e-01] [7.82361764e-01 7.82361764e-01 2.17638236e-01] [7.82361764e-01 2.17638236e-01 7.82361764e-01] [2.17638236e-01 7.82361764e-01 7.82361764e-01] [2.30036878e-01 3.41851503e-36 0.00000000e+00] [7.69963122e-01 1.87886142e-36 0.00000000e+00] [0.00000000e+00 2.30036878e-01 1.92263737e-36] [0.00000000e+00 7.69963122e-01 2.23053016e-36] [2.88764477e-36 0.00000000e+00 2.30036878e-01] [2.04147147e-36 0.00000000e+00 7.69963122e-01] [5.00000000e-01 6.57895654e-01 2.32630204e-01] [5.00000000e-01 3.42104346e-01 2.32630204e-01] [5.00000000e-01 6.57895654e-01 7.67369796e-01] [5.00000000e-01 3.42104346e-01 7.67369796e-01] [2.32630204e-01 5.00000000e-01 6.57895654e-01] [2.32630204e-01 5.00000000e-01 3.42104346e-01] [7.67369796e-01 5.00000000e-01 6.57895654e-01] [7.67369796e-01 5.00000000e-01 3.42104346e-01] [6.57895654e-01 2.32630204e-01 5.00000000e-01] [3.42104346e-01 2.32630204e-01 5.00000000e-01] [6.57895654e-01 7.67369796e-01 5.00000000e-01] [3.42104346e-01 7.67369796e-01 5.00000000e-01] [2.92834584e-01 5.00000000e-01 1.74335378e-37] [7.07165416e-01 5.00000000e-01 1.23380989e-37] [7.86495489e-37 2.92834584e-01 5.00000000e-01] [0.00000000e+00 7.07165416e-01 5.00000000e-01] [5.00000000e-01 4.88826027e-37 2.92834584e-01] [5.00000000e-01 0.00000000e+00 7.07165416e-01]] cellpar = Cell([[7.902013233163535, -1.0526431895889389e-36, 0.0], [-1.9972763147961657e-37, 7.902013233163535, 0.0], [0.0, 0.0, 7.902013233163535]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.13538899e-10 -4.17671518e-47 0.00000000e+00] [-3.13538899e-10 4.17671518e-47 0.00000000e+00] [-7.92486418e-48 3.13538899e-10 0.00000000e+00] [ 7.92486418e-48 -3.13538899e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 3.13538899e-10] [ 0.00000000e+00 0.00000000e+00 -3.13538899e-10] [ 1.12830093e-11 1.12830093e-11 1.12830093e-11] [-1.12830093e-11 -1.12830093e-11 1.12830093e-11] [-1.12830093e-11 1.12830093e-11 -1.12830093e-11] [ 1.12830093e-11 -1.12830093e-11 -1.12830093e-11] [-1.12830093e-11 -1.12830093e-11 -1.12830093e-11] [ 1.12830093e-11 1.12830093e-11 -1.12830093e-11] [ 1.12830093e-11 -1.12830093e-11 1.12830093e-11] [-1.12830093e-11 1.12830093e-11 1.12830093e-11] [-1.63516350e-10 2.17823443e-47 0.00000000e+00] [ 1.63516350e-10 -2.07786310e-30 0.00000000e+00] [ 4.13296364e-48 -1.63516350e-10 0.00000000e+00] [-4.13296364e-48 1.63516350e-10 -2.07786310e-30] [ 0.00000000e+00 0.00000000e+00 -1.63516350e-10] [-2.07786310e-30 2.76796353e-67 1.63516350e-10] [-8.23368630e-48 3.25757121e-10 -3.48773830e-11] [ 8.23368630e-48 -3.25757121e-10 -3.48773830e-11] [-8.23368630e-48 3.25757121e-10 3.48773830e-11] [ 8.23368630e-48 -3.25757121e-10 3.48773830e-11] [-3.48773830e-11 4.64608684e-48 3.25757121e-10] [-3.48773830e-11 4.64608684e-48 -3.25757121e-10] [ 3.48773830e-11 -4.64608684e-48 3.25757121e-10] [ 3.48773830e-11 -4.64608684e-48 -3.25757121e-10] [ 3.25757121e-10 -3.48773830e-11 0.00000000e+00] [-3.25757121e-10 -3.48773830e-11 0.00000000e+00] [ 3.25757121e-10 3.48773830e-11 0.00000000e+00] [-3.25757121e-10 3.48773830e-11 0.00000000e+00] [ 5.78317053e-11 -7.70387861e-48 0.00000000e+00] [-5.78317053e-11 7.70387861e-48 0.00000000e+00] [-1.46172743e-48 5.78317053e-11 0.00000000e+00] [ 1.46172743e-48 -5.78317053e-11 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 5.78317053e-11] [ 0.00000000e+00 0.00000000e+00 -5.78317053e-11]] stress = [-1.25926371e-12 -1.25926371e-12 -1.25926371e-12 0.00000000e+00 0.00000000e+00 2.10558936e-33] energy per atom = -12.104537422596286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0