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_001 ==== 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 16:46:28 -74.145398 0.525110 BFGS: 1 16:46:28 -74.169561 0.515367 BFGS: 2 16:46:28 -74.288896 0.440219 BFGS: 3 16:46:29 -74.346741 0.350625 BFGS: 4 16:46:29 -74.363487 0.286210 BFGS: 5 16:46:29 -74.378644 0.239902 BFGS: 6 16:46:29 -74.411115 0.214460 BFGS: 7 16:46:29 -74.441320 0.179248 BFGS: 8 16:46:29 -74.459110 0.114151 BFGS: 9 16:46:29 -74.462359 0.115442 BFGS: 10 16:46:29 -74.465732 0.108013 BFGS: 11 16:46:29 -74.467703 0.080900 BFGS: 12 16:46:29 -74.469612 0.028860 BFGS: 13 16:46:29 -74.470019 0.015239 BFGS: 14 16:46:29 -74.470093 0.012549 BFGS: 15 16:46:29 -74.470131 0.010845 BFGS: 16 16:46:29 -74.470189 0.006834 BFGS: 17 16:46:29 -74.470223 0.007593 BFGS: 18 16:46:29 -74.470237 0.006672 BFGS: 19 16:46:30 -74.470242 0.004972 BFGS: 20 16:46:30 -74.470247 0.003037 BFGS: 21 16:46:30 -74.470251 0.002070 BFGS: 22 16:46:30 -74.470252 0.001445 BFGS: 23 16:46:30 -74.470253 0.001523 BFGS: 24 16:46:30 -74.470253 0.001631 BFGS: 25 16:46:30 -74.470253 0.001646 BFGS: 26 16:46:30 -74.470254 0.001556 BFGS: 27 16:46:30 -74.470254 0.001438 BFGS: 28 16:46:30 -74.470254 0.001295 BFGS: 29 16:46:30 -74.470254 0.001070 BFGS: 30 16:46:30 -74.470255 0.001253 BFGS: 31 16:46:30 -74.470257 0.001825 BFGS: 32 16:46:30 -74.470258 0.001918 BFGS: 33 16:46:31 -74.470259 0.001542 BFGS: 34 16:46:31 -74.470259 0.001132 BFGS: 35 16:46:31 -74.470260 0.001167 BFGS: 36 16:46:31 -74.470261 0.000958 BFGS: 37 16:46:31 -74.470261 0.000757 BFGS: 38 16:46:31 -74.470262 0.000513 BFGS: 39 16:46:31 -74.470262 0.000350 BFGS: 40 16:46:31 -74.470262 0.000325 BFGS: 41 16:46:31 -74.470262 0.000236 BFGS: 42 16:46:31 -74.470262 0.000145 BFGS: 43 16:46:31 -74.470262 0.000073 BFGS: 44 16:46:31 -74.470262 0.000014 BFGS: 45 16:46:31 -74.470262 0.000001 BFGS: 46 16:46:31 -74.470262 0.000000 BFGS: 47 16:46:31 -74.470262 0.000000 Minimization converged after 47 steps. Maximum force component: 1.9854438818934024e-09 eV/Angstrom Maximum stress component: 7.064090994189027e-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] [1.49089954e-53 1.33131544e-34 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 0.00000000e+00] [8.03316169e-01 3.96326166e-01 0.00000000e+00] [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 2.14716241e-34] [6.01250645e-01 7.87918247e-01 8.58864963e-34] [7.87918247e-01 3.98749355e-01 5.00000000e-01] [2.12081753e-01 6.01250645e-01 5.00000000e-01]] cellpar = Cell([[5.786547287997344, 6.480177719728922e-19, 6.632904340299821e-31], [-6.480177719728928e-19, 5.786547287997343, -5.566521179673681e-18], [-1.9891570926385297e-31, -6.891184765127922e-18, 7.175721544861785]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.42649404e-31 -2.38846359e-49 2.65342790e-31] [ 1.59748714e-50 -1.42649404e-31 -3.53790387e-31] [-4.33371935e-10 1.98544388e-09 -1.91003835e-27] [ 4.33371935e-10 -1.98544388e-09 1.91003835e-27] [-1.98544388e-09 -4.33371935e-10 4.16893518e-28] [ 1.98544388e-09 4.33371935e-10 -4.16893518e-28] [-2.61244647e-10 -1.06523169e-09 -4.32746121e-10] [ 2.61244647e-10 1.06523169e-09 -4.32746121e-10] [ 1.06523169e-09 -2.61244647e-10 -4.32746121e-10] [-1.06523169e-09 2.61244647e-10 -4.32746121e-10] [ 2.61244647e-10 1.06523169e-09 4.32746121e-10] [-2.61244647e-10 -1.06523169e-09 4.32746121e-10] [-1.06523169e-09 2.61244647e-10 4.32746121e-10] [ 1.06523169e-09 -2.61244647e-10 4.32746121e-10] [-1.39223104e-10 -3.25826706e-10 3.13437559e-28] [ 1.39223104e-10 3.25826706e-10 -3.13437559e-28] [ 3.25826706e-10 -1.39223104e-10 1.33929322e-28] [-3.25826706e-10 1.39223104e-10 -1.33929322e-28]] stress = [-7.06409099e-11 -7.06409099e-11 -4.63879135e-11 2.78913902e-27 1.92147458e-44 1.74522055e-45] energy per atom = -3.7235131002658783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0