element(s): ['Cu', 'Pd'] AFLOW prototype label: A3B_tP28_123_aeg2h3i_c2gh Parameter names: ['a', 'c/a', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7314', '6.8844134', '0.85695693', '0.57171212', '0.71465878', '0.5714093', '0.71434546', '0.8568193', '0.3568921', '0.21430825', '0.071594782'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0. 0.85695693] [0.5 0.5 0.5714093 ] [0.5 0.5 0.71434546] [0. 0.5 0.3568921 ] [0. 0.5 0.21430825] [0. 0.5 0.07159478] [0.5 0.5 0. ] [0. 0. 0.57171212] [0. 0. 0.71465878] [0.5 0.5 0.8568193 ]] spacegroup = 123 cell = [[3.7314, 0, 0], [0, 3.7314, 0], [0, 0, 25.6885]] ========================================= Step Time Energy fmax BFGS: 0 18:17:45 -105.231531 0.6632 BFGS: 1 18:17:45 -105.251287 0.6538 BFGS: 2 18:17:45 -105.348725 0.6030 BFGS: 3 18:17:45 -105.435177 0.5506 BFGS: 4 18:17:45 -105.510835 0.4966 BFGS: 5 18:17:45 -105.575949 0.4411 BFGS: 6 18:17:45 -105.630843 0.3841 BFGS: 7 18:17:45 -105.675939 0.3257 BFGS: 8 18:17:45 -105.711782 0.2661 BFGS: 9 18:17:45 -105.739095 0.2115 BFGS: 10 18:17:45 -105.758876 0.2324 BFGS: 11 18:17:45 -105.772633 0.2386 BFGS: 12 18:17:45 -105.782995 0.2171 BFGS: 13 18:17:45 -105.791300 0.1668 BFGS: 14 18:17:45 -105.802145 0.0747 BFGS: 15 18:17:45 -105.805660 0.0600 BFGS: 16 18:17:45 -105.806371 0.0505 BFGS: 17 18:17:45 -105.806557 0.0394 BFGS: 18 18:17:45 -105.806856 0.0215 BFGS: 19 18:17:45 -105.807052 0.0203 BFGS: 20 18:17:45 -105.807140 0.0251 BFGS: 21 18:17:45 -105.807184 0.0281 BFGS: 22 18:17:45 -105.807255 0.0314 BFGS: 23 18:17:45 -105.807391 0.0343 BFGS: 24 18:17:45 -105.807603 0.0344 BFGS: 25 18:17:45 -105.807824 0.0298 BFGS: 26 18:17:45 -105.807995 0.0227 BFGS: 27 18:17:45 -105.808149 0.0221 BFGS: 28 18:17:45 -105.808379 0.0213 BFGS: 29 18:17:45 -105.808739 0.0201 BFGS: 30 18:17:45 -105.809141 0.0253 BFGS: 31 18:17:45 -105.809424 0.0307 BFGS: 32 18:17:46 -105.809602 0.0297 BFGS: 33 18:17:46 -105.809794 0.0246 BFGS: 34 18:17:46 -105.810064 0.0159 BFGS: 35 18:17:46 -105.810323 0.0147 BFGS: 36 18:17:46 -105.810451 0.0115 BFGS: 37 18:17:46 -105.810487 0.0094 BFGS: 38 18:17:46 -105.810503 0.0074 BFGS: 39 18:17:46 -105.810521 0.0040 BFGS: 40 18:17:46 -105.810531 0.0021 BFGS: 41 18:17:46 -105.810534 0.0030 BFGS: 42 18:17:46 -105.810535 0.0028 BFGS: 43 18:17:46 -105.810537 0.0022 BFGS: 44 18:17:46 -105.810539 0.0020 BFGS: 45 18:17:46 -105.810542 0.0026 BFGS: 46 18:17:46 -105.810544 0.0025 BFGS: 47 18:17:46 -105.810545 0.0021 BFGS: 48 18:17:46 -105.810546 0.0020 BFGS: 49 18:17:46 -105.810547 0.0021 BFGS: 50 18:17:46 -105.810549 0.0018 BFGS: 51 18:17:46 -105.810550 0.0012 BFGS: 52 18:17:46 -105.810550 0.0007 BFGS: 53 18:17:46 -105.810550 0.0005 BFGS: 54 18:17:46 -105.810550 0.0003 BFGS: 55 18:17:46 -105.810550 0.0001 BFGS: 56 18:17:46 -105.810550 0.0000 BFGS: 57 18:17:46 -105.810550 0.0000 BFGS: 58 18:17:46 -105.810550 0.0000 BFGS: 59 18:17:46 -105.810550 0.0000 BFGS: 60 18:17:46 -105.810550 0.0000 BFGS: 61 18:17:46 -105.810550 0.0000 BFGS: 62 18:17:46 -105.810550 0.0000 BFGS: 63 18:17:46 -105.810550 0.0000 BFGS: 64 18:17:46 -105.810550 0.0000 Minimization converged after 64 steps. Maximum force component: 5.543276317186795e-09 eV/Angstrom Maximum stress component: 1.0245674697029985e-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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.11868279e-32 5.00000000e-01] [0.00000000e+00 5.41245520e-32 8.58192087e-01] [2.46937090e-34 0.00000000e+00 1.41807913e-01] [5.00000000e-01 5.00000000e-01 5.71413223e-01] [5.00000000e-01 5.00000000e-01 4.28586777e-01] [5.00000000e-01 5.00000000e-01 7.13349695e-01] [5.00000000e-01 5.00000000e-01 2.86650305e-01] [5.22395200e-35 5.00000000e-01 3.56967353e-01] [5.00000000e-01 0.00000000e+00 3.56967353e-01] [2.28913933e-34 5.00000000e-01 6.43032647e-01] [5.00000000e-01 2.70622760e-32 6.43032647e-01] [1.83603938e-34 5.00000000e-01 2.14221653e-01] [5.00000000e-01 0.00000000e+00 2.14221653e-01] [0.00000000e+00 5.00000000e-01 7.85778347e-01] [5.00000000e-01 0.00000000e+00 7.85778347e-01] [1.17169233e-35 5.00000000e-01 7.14839418e-02] [5.00000000e-01 0.00000000e+00 7.14839418e-02] [2.08529759e-34 5.00000000e-01 9.28516058e-01] [5.00000000e-01 1.62373656e-31 9.28516058e-01] [5.00000000e-01 5.00000000e-01 4.85653798e-34] [3.49309168e-34 1.35311380e-32 5.71664072e-01] [1.35334115e-34 4.05934140e-32 4.28335928e-01] [0.00000000e+00 1.35311380e-31 7.15745359e-01] [7.75181701e-35 4.73589830e-32 2.84254641e-01] [5.00000000e-01 5.00000000e-01 8.55822243e-01] [5.00000000e-01 5.00000000e-01 1.44177757e-01]] cellpar = Cell([[3.6437294933313975, -8.467659052699042e-38, -2.48070378321922e-31], [-1.1399568164561413e-36, 3.6437294933313993, -1.117666638815618e-16], [1.6095792078239884e-31, -7.635766384355944e-16, 25.380119948448197]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.49124335e-32 -6.05721471e-26 2.01332555e-09] [-8.98248671e-32 6.05721471e-26 -2.01332555e-09] [ 6.73686503e-32 1.66772904e-25 -5.54327632e-09] [ 2.24562168e-32 -1.66772904e-25 5.54327632e-09] [ 2.31820231e-41 -1.09974403e-25 3.65538101e-09] [-2.24562168e-32 1.09974403e-25 -3.65538101e-09] [-2.24562168e-32 5.57533329e-26 -1.85315479e-09] [-1.17525033e-41 5.57533105e-26 -1.85315479e-09] [-2.24562168e-32 -5.57533105e-26 1.85315479e-09] [ 4.49124336e-32 -5.57533105e-26 1.85315479e-09] [-1.12281084e-31 -5.64906224e-27 1.87766191e-10] [ 1.19079247e-42 -5.64906224e-27 1.87766191e-10] [-8.98248671e-32 5.64906224e-27 -1.87766191e-10] [-1.19079247e-42 5.64903979e-27 -1.87766191e-10] [-3.51279913e-42 1.66645726e-26 -5.53904168e-10] [ 2.24562168e-32 1.66645502e-26 -5.53904168e-10] [ 3.51279913e-42 -1.66645502e-26 5.53904168e-10] [ 3.51279913e-42 -1.66645502e-26 5.53904168e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.98248671e-32 2.04382103e-26 -6.79334860e-10] [ 4.49124335e-32 -2.04382103e-26 6.79334860e-10] [-1.57084992e-41 7.45203201e-26 -2.47694299e-09] [-2.24562168e-32 -7.45204100e-26 2.47694299e-09] [-2.61634502e-41 1.24118150e-25 -4.12549753e-09] [ 2.61634502e-41 -1.24118150e-25 4.12549753e-09]] stress = [-9.86114840e-12 -9.86114840e-12 -1.02456747e-11 -7.96585146e-27 1.06627849e-33 9.42952381e-49] energy per atom = -3.778948223807351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0