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 15:35:45 -105.231531 0.663200 BFGS: 1 15:35:45 -105.251287 0.653773 BFGS: 2 15:35:45 -105.348725 0.603008 BFGS: 3 15:35:45 -105.435177 0.550600 BFGS: 4 15:35:45 -105.510835 0.496604 BFGS: 5 15:35:45 -105.575949 0.441079 BFGS: 6 15:35:45 -105.630843 0.384091 BFGS: 7 15:35:45 -105.675939 0.325721 BFGS: 8 15:35:45 -105.711782 0.266066 BFGS: 9 15:35:45 -105.739095 0.211488 BFGS: 10 15:35:45 -105.758876 0.232391 BFGS: 11 15:35:46 -105.772633 0.238609 BFGS: 12 15:35:46 -105.782995 0.217107 BFGS: 13 15:35:46 -105.791300 0.166822 BFGS: 14 15:35:46 -105.802145 0.074667 BFGS: 15 15:35:46 -105.805660 0.059955 BFGS: 16 15:35:46 -105.806371 0.050470 BFGS: 17 15:35:46 -105.806557 0.039362 BFGS: 18 15:35:46 -105.806856 0.021521 BFGS: 19 15:35:46 -105.807052 0.020279 BFGS: 20 15:35:46 -105.807140 0.025084 BFGS: 21 15:35:46 -105.807184 0.028149 BFGS: 22 15:35:46 -105.807255 0.031377 BFGS: 23 15:35:46 -105.807391 0.034272 BFGS: 24 15:35:46 -105.807603 0.034444 BFGS: 25 15:35:46 -105.807824 0.029783 BFGS: 26 15:35:47 -105.807995 0.022672 BFGS: 27 15:35:47 -105.808149 0.022112 BFGS: 28 15:35:47 -105.808379 0.021320 BFGS: 29 15:35:47 -105.808739 0.020084 BFGS: 30 15:35:47 -105.809141 0.025256 BFGS: 31 15:35:47 -105.809424 0.030653 BFGS: 32 15:35:47 -105.809602 0.029692 BFGS: 33 15:35:47 -105.809794 0.024599 BFGS: 34 15:35:47 -105.810064 0.015904 BFGS: 35 15:35:47 -105.810323 0.014743 BFGS: 36 15:35:47 -105.810451 0.011489 BFGS: 37 15:35:47 -105.810487 0.009417 BFGS: 38 15:35:47 -105.810503 0.007383 BFGS: 39 15:35:47 -105.810521 0.003955 BFGS: 40 15:35:47 -105.810531 0.002132 BFGS: 41 15:35:47 -105.810534 0.002959 BFGS: 42 15:35:47 -105.810535 0.002791 BFGS: 43 15:35:47 -105.810537 0.002241 BFGS: 44 15:35:47 -105.810539 0.001998 BFGS: 45 15:35:47 -105.810542 0.002562 BFGS: 46 15:35:47 -105.810544 0.002527 BFGS: 47 15:35:47 -105.810545 0.002096 BFGS: 48 15:35:47 -105.810546 0.002007 BFGS: 49 15:35:47 -105.810547 0.002061 BFGS: 50 15:35:47 -105.810549 0.001772 BFGS: 51 15:35:47 -105.810550 0.001162 BFGS: 52 15:35:47 -105.810550 0.000705 BFGS: 53 15:35:47 -105.810550 0.000457 BFGS: 54 15:35:47 -105.810550 0.000275 BFGS: 55 15:35:47 -105.810550 0.000099 BFGS: 56 15:35:47 -105.810550 0.000039 BFGS: 57 15:35:47 -105.810550 0.000024 BFGS: 58 15:35:47 -105.810550 0.000020 BFGS: 59 15:35:48 -105.810550 0.000014 BFGS: 60 15:35:48 -105.810550 0.000007 BFGS: 61 15:35:48 -105.810550 0.000002 BFGS: 62 15:35:48 -105.810550 0.000000 BFGS: 63 15:35:48 -105.810550 0.000000 BFGS: 64 15:35:48 -105.810550 0.000000 Minimization converged after 64 steps. Maximum force component: 5.543300831811066e-09 eV/Angstrom Maximum stress component: 1.0246365279551076e-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] [1.25246092e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.05934140e-32 5.00000000e-01] [0.00000000e+00 5.41245520e-32 8.58192087e-01] [0.00000000e+00 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] [0.00000000e+00 5.00000000e-01 3.56967353e-01] [5.00000000e-01 2.70622760e-32 3.56967353e-01] [0.00000000e+00 5.00000000e-01 6.43032647e-01] [5.00000000e-01 0.00000000e+00 6.43032647e-01] [0.00000000e+00 5.00000000e-01 2.14221653e-01] [5.00000000e-01 2.02967070e-32 2.14221653e-01] [3.83681769e-34 5.00000000e-01 7.85778347e-01] [5.00000000e-01 0.00000000e+00 7.85778347e-01] [2.58444442e-34 5.00000000e-01 7.14839418e-02] [5.00000000e-01 0.00000000e+00 7.14839418e-02] [1.86147150e-34 5.00000000e-01 9.28516058e-01] [5.00000000e-01 1.35311380e-31 9.28516058e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.71664072e-01] [1.60643102e-34 0.00000000e+00 4.28335928e-01] [5.09447405e-34 8.11868279e-32 7.15745359e-01] [4.56878137e-34 6.08901210e-32 2.84254641e-01] [5.00000000e-01 5.00000000e-01 8.55822243e-01] [5.00000000e-01 5.00000000e-01 1.44177757e-01]] cellpar = Cell([[3.643729493331398, -1.2729709442379928e-36, 1.369173562282026e-31], [9.985569680043946e-37, 3.6437294933313984, -9.709170350556497e-17], [-5.559780440174906e-32, -6.651479059827009e-16, 25.380119948448186]]) 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] [-4.41037756e-42 -5.27638353e-26 2.01331532e-09] [ 4.41037756e-42 5.27638353e-26 -2.01331532e-09] [ 1.21431796e-41 1.45275710e-25 -5.54330083e-09] [-1.21431796e-41 -1.45275710e-25 5.54330083e-09] [-8.00746584e-42 -9.57978771e-26 3.65536815e-09] [ 8.00746584e-42 9.57978771e-26 -3.65536815e-09] [ 4.05956149e-42 4.85668248e-26 -1.85316954e-09] [ 2.24562168e-32 4.85668248e-26 -1.85316954e-09] [-4.05956149e-42 -4.85668248e-26 1.85316954e-09] [-4.05956149e-42 -4.85668248e-26 1.85316954e-09] [-1.12281084e-32 -4.92071687e-27 1.87760321e-10] [-4.11308600e-43 -4.92071687e-27 1.87760321e-10] [ 4.11308600e-43 4.92071687e-27 -1.87760321e-10] [ 4.11308600e-43 4.92071687e-27 -1.87760321e-10] [ 2.24562168e-32 1.45161395e-26 -5.53893889e-10] [ 1.21336243e-42 1.45161395e-26 -5.53893889e-10] [ 2.24562168e-32 -1.45161395e-26 5.53893889e-10] [-1.12281084e-32 -1.45161395e-26 5.53893889e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.49124335e-32 1.78038040e-26 -6.79339945e-10] [-4.49124335e-32 -1.78038040e-26 6.79339945e-10] [ 4.49124335e-32 6.49145035e-26 -2.47694967e-09] [ 4.49124335e-32 -6.49145035e-26 2.47694967e-09] [ 4.49124335e-32 1.08119142e-25 -4.12551371e-09] [ 3.36843251e-32 -1.08119142e-25 4.12551371e-09]] stress = [-9.86170126e-12 -9.86170126e-12 -1.02463653e-11 1.80832021e-26 -2.66569622e-34 4.70452900e-49] energy per atom = -3.778948223807356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0