element(s): ['Cu', 'Pd'] AFLOW prototype label: A4B_tP20_84_afjk_j Parameter names: ['a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8821', '1.2387753', '0.19168115', '0.60497871', '0.39735609', '0.20897351', '0.096119841', '0.29718957', '0.2495781'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.25 ] [0.19168115 0.60497871 0. ] [0.09611984 0.29718957 0.2495781 ] [0.39735609 0.20897351 0. ]] spacegroup = 84 cell = [[5.8821, 0, 0], [0, 5.8821, 0], [0, 0, 7.2866]] ========================================= Step Time Energy fmax BFGS: 0 16:51:12 -74.145398 0.525110 BFGS: 1 16:51:12 -74.169561 0.515367 BFGS: 2 16:51:12 -74.288896 0.440219 BFGS: 3 16:51:12 -74.346741 0.350625 BFGS: 4 16:51:12 -74.363487 0.286210 BFGS: 5 16:51:13 -74.378644 0.239902 BFGS: 6 16:51:13 -74.411115 0.214460 BFGS: 7 16:51:13 -74.441320 0.179248 BFGS: 8 16:51:13 -74.459110 0.114151 BFGS: 9 16:51:13 -74.462359 0.115442 BFGS: 10 16:51:13 -74.465732 0.108013 BFGS: 11 16:51:14 -74.467703 0.080900 BFGS: 12 16:51:14 -74.469612 0.028860 BFGS: 13 16:51:14 -74.470019 0.015239 BFGS: 14 16:51:14 -74.470093 0.012549 BFGS: 15 16:51:15 -74.470131 0.010845 BFGS: 16 16:51:15 -74.470189 0.006834 BFGS: 17 16:51:15 -74.470223 0.007593 BFGS: 18 16:51:15 -74.470237 0.006672 BFGS: 19 16:51:16 -74.470242 0.004972 BFGS: 20 16:51:16 -74.470247 0.003037 BFGS: 21 16:51:16 -74.470251 0.002070 BFGS: 22 16:51:16 -74.470252 0.001445 BFGS: 23 16:51:16 -74.470253 0.001523 BFGS: 24 16:51:17 -74.470253 0.001631 BFGS: 25 16:51:17 -74.470253 0.001646 BFGS: 26 16:51:17 -74.470254 0.001556 BFGS: 27 16:51:17 -74.470254 0.001438 BFGS: 28 16:51:17 -74.470254 0.001295 BFGS: 29 16:51:17 -74.470254 0.001070 BFGS: 30 16:51:18 -74.470255 0.001253 BFGS: 31 16:51:18 -74.470257 0.001825 BFGS: 32 16:51:18 -74.470258 0.001918 BFGS: 33 16:51:18 -74.470259 0.001542 BFGS: 34 16:51:18 -74.470259 0.001132 BFGS: 35 16:51:18 -74.470260 0.001167 BFGS: 36 16:51:18 -74.470261 0.000958 BFGS: 37 16:51:18 -74.470261 0.000757 BFGS: 38 16:51:18 -74.470262 0.000513 BFGS: 39 16:51:18 -74.470262 0.000350 BFGS: 40 16:51:18 -74.470262 0.000325 BFGS: 41 16:51:18 -74.470262 0.000236 BFGS: 42 16:51:18 -74.470262 0.000145 BFGS: 43 16:51:18 -74.470262 0.000073 BFGS: 44 16:51:19 -74.470262 0.000014 BFGS: 45 16:51:19 -74.470262 0.000001 BFGS: 46 16:51:19 -74.470262 0.000000 BFGS: 47 16:51:19 -74.470262 0.000000 Minimization converged after 47 steps. Maximum force component: 1.9854420540369602e-09 eV/Angstrom Maximum stress component: 7.064126203750067e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.96683831e-01 6.03673834e-01 2.57659489e-33] [8.03316169e-01 3.96326166e-01 3.75753421e-34] [3.96326166e-01 1.96683831e-01 5.00000000e-01] [6.03673834e-01 8.03316169e-01 5.00000000e-01] [9.78428090e-02 3.01901351e-01 2.52921365e-01] [9.02157191e-01 6.98098649e-01 2.52921365e-01] [6.98098649e-01 9.78428090e-02 7.52921365e-01] [3.01901351e-01 9.02157191e-01 7.52921365e-01] [9.02157191e-01 6.98098649e-01 7.47078635e-01] [9.78428090e-02 3.01901351e-01 7.47078635e-01] [3.01901351e-01 9.02157191e-01 2.47078635e-01] [6.98098649e-01 9.78428090e-02 2.47078635e-01] [3.98749355e-01 2.12081753e-01 2.95234831e-34] [6.01250645e-01 7.87918247e-01 0.00000000e+00] [7.87918247e-01 3.98749355e-01 5.00000000e-01] [2.12081753e-01 6.01250645e-01 5.00000000e-01]] cellpar = Cell([[5.78654728799734, 5.757197099935751e-19, -2.9879507225400223e-31], [-5.757197099935752e-19, 5.7865472879973465, 7.058307875677989e-18], [-1.3475756651513086e-31, 8.739119204104586e-18, 7.175721544861783]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.42649404e-31 -1.42649404e-31 -1.74000723e-49] [-1.41925866e-50 1.42649404e-31 1.74000723e-49] [-4.33367094e-10 1.98544205e-09 2.42170621e-27] [ 4.33367094e-10 -1.98544205e-09 -2.42170068e-27] [-1.98544205e-09 -4.33367094e-10 -5.28612007e-28] [ 1.98544205e-09 4.33367094e-10 5.28612007e-28] [-2.61242626e-10 -1.06522587e-09 -4.32746529e-10] [ 2.61242626e-10 1.06522587e-09 -4.32746529e-10] [ 1.06522587e-09 -2.61242626e-10 -4.32746529e-10] [-1.06522587e-09 2.61242626e-10 -4.32746529e-10] [ 2.61242626e-10 1.06522587e-09 4.32746529e-10] [-2.61242626e-10 -1.06522587e-09 4.32746529e-10] [-1.06522587e-09 2.61242626e-10 4.32746529e-10] [ 1.06522587e-09 -2.61242626e-10 4.32746529e-10] [-1.39218168e-10 -3.25821099e-10 -3.97252784e-28] [ 1.39218168e-10 3.25821099e-10 3.97230672e-28] [ 3.25821099e-10 -1.39218168e-10 -1.70169165e-28] [-3.25821099e-10 1.39218168e-10 1.70169165e-28]] stress = [-7.06412620e-11 -7.06412620e-11 -4.63883233e-11 1.13986592e-27 1.30224581e-44 -6.22898580e-46] energy per atom = -3.7235131002658752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0