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 18:14:48 -74.145398 0.5251 BFGS: 1 18:14:48 -74.169561 0.5154 BFGS: 2 18:14:48 -74.288896 0.4402 BFGS: 3 18:14:48 -74.346741 0.3506 BFGS: 4 18:14:48 -74.363487 0.2862 BFGS: 5 18:14:48 -74.378644 0.2399 BFGS: 6 18:14:48 -74.411115 0.2145 BFGS: 7 18:14:48 -74.441320 0.1792 BFGS: 8 18:14:48 -74.459110 0.1142 BFGS: 9 18:14:48 -74.462359 0.1154 BFGS: 10 18:14:48 -74.465732 0.1080 BFGS: 11 18:14:48 -74.467703 0.0809 BFGS: 12 18:14:48 -74.469612 0.0289 BFGS: 13 18:14:48 -74.470019 0.0152 BFGS: 14 18:14:48 -74.470093 0.0125 BFGS: 15 18:14:48 -74.470131 0.0108 BFGS: 16 18:14:48 -74.470189 0.0068 BFGS: 17 18:14:48 -74.470223 0.0076 BFGS: 18 18:14:48 -74.470237 0.0067 BFGS: 19 18:14:48 -74.470242 0.0050 BFGS: 20 18:14:48 -74.470247 0.0030 BFGS: 21 18:14:48 -74.470251 0.0021 BFGS: 22 18:14:48 -74.470252 0.0014 BFGS: 23 18:14:48 -74.470253 0.0015 BFGS: 24 18:14:48 -74.470253 0.0016 BFGS: 25 18:14:48 -74.470253 0.0016 BFGS: 26 18:14:48 -74.470254 0.0016 BFGS: 27 18:14:48 -74.470254 0.0014 BFGS: 28 18:14:48 -74.470254 0.0013 BFGS: 29 18:14:48 -74.470254 0.0011 BFGS: 30 18:14:48 -74.470255 0.0013 BFGS: 31 18:14:48 -74.470257 0.0018 BFGS: 32 18:14:48 -74.470258 0.0019 BFGS: 33 18:14:48 -74.470259 0.0015 BFGS: 34 18:14:48 -74.470259 0.0011 BFGS: 35 18:14:48 -74.470260 0.0012 BFGS: 36 18:14:48 -74.470261 0.0010 BFGS: 37 18:14:48 -74.470261 0.0008 BFGS: 38 18:14:48 -74.470262 0.0005 BFGS: 39 18:14:48 -74.470262 0.0004 BFGS: 40 18:14:48 -74.470262 0.0003 BFGS: 41 18:14:48 -74.470262 0.0002 BFGS: 42 18:14:48 -74.470262 0.0001 BFGS: 43 18:14:48 -74.470262 0.0001 BFGS: 44 18:14:48 -74.470262 0.0000 BFGS: 45 18:14:48 -74.470262 0.0000 BFGS: 46 18:14:48 -74.470262 0.0000 BFGS: 47 18:14:48 -74.470262 0.0000 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