element(s): ['Ce', 'O'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.035'] model name: Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.035, 0, 0], [0, 5.035, 0], [0, 0, 5.035]] ========================================= Step Time Energy fmax BFGS: 0 19:18:46 -386.590910 3.885840 BFGS: 1 19:18:46 -385.512051 2.970729 BFGS: 2 19:18:46 -384.401666 2.530685 BFGS: 3 19:18:46 -383.261965 2.111017 BFGS: 4 19:18:46 -382.094681 1.710883 BFGS: 5 19:18:46 -380.901832 1.329407 BFGS: 6 19:18:46 -379.685217 0.965782 BFGS: 7 19:18:46 -378.446494 0.619236 BFGS: 8 19:18:46 -377.187212 0.289051 BFGS: 9 19:18:46 -376.069259 0.012831 BFGS: 10 19:18:46 -376.016979 0.000285 BFGS: 11 19:18:46 -376.015791 0.000000 BFGS: 12 19:18:46 -376.015788 0.000001 BFGS: 13 19:18:46 -376.015786 0.000001 BFGS: 14 19:18:46 -376.015786 0.000001 BFGS: 15 19:18:46 -376.015786 0.000000 BFGS: 16 19:18:46 -376.015788 0.000001 BFGS: 17 19:18:46 -376.015786 0.000001 BFGS: 18 19:18:46 -376.015786 0.000000 BFGS: 19 19:18:46 -376.015788 0.000001 BFGS: 20 19:18:46 -376.015786 0.000001 BFGS: 21 19:18:46 -376.015786 0.000000 BFGS: 22 19:18:46 -376.015788 0.000001 BFGS: 23 19:18:47 -376.015786 0.000001 BFGS: 24 19:18:47 -376.015786 0.000000 BFGS: 25 19:18:47 -376.015788 0.000001 BFGS: 26 19:18:47 -376.015786 0.000001 BFGS: 27 19:18:47 -376.015786 0.000000 BFGS: 28 19:18:47 -376.015788 0.000001 BFGS: 29 19:18:47 -376.015786 0.000001 BFGS: 30 19:18:47 -376.015786 0.000000 BFGS: 31 19:18:47 -376.015788 0.000001 BFGS: 32 19:18:47 -376.015786 0.000001 BFGS: 33 19:18:47 -376.015786 0.000000 BFGS: 34 19:18:47 -376.015788 0.000001 BFGS: 35 19:18:47 -376.015786 0.000001 BFGS: 36 19:18:47 -376.015786 0.000000 BFGS: 37 19:18:47 -376.015788 0.000001 BFGS: 38 19:18:47 -376.015786 0.000001 BFGS: 39 19:18:47 -376.015786 0.000000 BFGS: 40 19:18:47 -376.015788 0.000001 BFGS: 41 19:18:47 -376.015786 0.000001 BFGS: 42 19:18:47 -376.015786 0.000000 BFGS: 43 19:18:47 -376.015788 0.000001 BFGS: 44 19:18:47 -376.015786 0.000001 BFGS: 45 19:18:47 -376.015786 0.000000 BFGS: 46 19:18:47 -376.015788 0.000001 BFGS: 47 19:18:47 -376.015786 0.000001 BFGS: 48 19:18:47 -376.015786 0.000000 BFGS: 49 19:18:47 -376.015788 0.000001 BFGS: 50 19:18:47 -376.015786 0.000001 BFGS: 51 19:18:47 -376.015786 0.000000 BFGS: 52 19:18:47 -376.015788 0.000001 BFGS: 53 19:18:47 -376.015786 0.000001 BFGS: 54 19:18:47 -376.015786 0.000000 BFGS: 55 19:18:47 -376.015788 0.000001 BFGS: 56 19:18:47 -376.015786 0.000001 BFGS: 57 19:18:47 -376.015786 0.000000 BFGS: 58 19:18:47 -376.015788 0.000001 BFGS: 59 19:18:47 -376.015786 0.000001 BFGS: 60 19:18:47 -376.015786 0.000000 BFGS: 61 19:18:47 -376.015788 0.000001 BFGS: 62 19:18:47 -376.015786 0.000001 BFGS: 63 19:18:47 -376.015786 0.000000 BFGS: 64 19:18:47 -376.015788 0.000001 BFGS: 65 19:18:47 -376.015786 0.000001 BFGS: 66 19:18:47 -376.015786 0.000000 BFGS: 67 19:18:47 -376.015788 0.000001 BFGS: 68 19:18:47 -376.015786 0.000001 BFGS: 69 19:18:47 -376.015786 0.000000 BFGS: 70 19:18:47 -376.015788 0.000001 BFGS: 71 19:18:47 -376.015786 0.000001 BFGS: 72 19:18:47 -376.015786 0.000000 BFGS: 73 19:18:47 -376.015788 0.000001 BFGS: 74 19:18:48 -376.015786 0.000001 BFGS: 75 19:18:48 -376.015786 0.000000 BFGS: 76 19:18:48 -376.015788 0.000001 BFGS: 77 19:18:48 -376.015786 0.000001 BFGS: 78 19:18:48 -376.015786 0.000000 BFGS: 79 19:18:48 -376.015788 0.000001 BFGS: 80 19:18:48 -376.015786 0.000001 BFGS: 81 19:18:48 -376.015786 0.000000 BFGS: 82 19:18:48 -376.015788 0.000001 BFGS: 83 19:18:48 -376.015786 0.000001 BFGS: 84 19:18:48 -376.015786 0.000000 BFGS: 85 19:18:48 -376.015788 0.000001 BFGS: 86 19:18:48 -376.015786 0.000001 BFGS: 87 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-376.015786 0.000000 BFGS: 9943 19:21:52 -376.015788 0.000001 BFGS: 9944 19:21:52 -376.015786 0.000001 BFGS: 9945 19:21:52 -376.015786 0.000000 BFGS: 9946 19:21:52 -376.015788 0.000001 BFGS: 9947 19:21:52 -376.015786 0.000001 BFGS: 9948 19:21:52 -376.015786 0.000000 BFGS: 9949 19:21:52 -376.015788 0.000001 BFGS: 9950 19:21:52 -376.015786 0.000001 BFGS: 9951 19:21:52 -376.015786 0.000000 BFGS: 9952 19:21:52 -376.015788 0.000001 BFGS: 9953 19:21:52 -376.015786 0.000001 BFGS: 9954 19:21:52 -376.015786 0.000000 BFGS: 9955 19:21:52 -376.015788 0.000001 BFGS: 9956 19:21:52 -376.015786 0.000001 BFGS: 9957 19:21:52 -376.015786 0.000000 BFGS: 9958 19:21:52 -376.015788 0.000001 BFGS: 9959 19:21:52 -376.015786 0.000001 BFGS: 9960 19:21:52 -376.015786 0.000000 BFGS: 9961 19:21:52 -376.015788 0.000001 BFGS: 9962 19:21:52 -376.015786 0.000001 BFGS: 9963 19:21:52 -376.015786 0.000000 BFGS: 9964 19:21:52 -376.015788 0.000001 BFGS: 9965 19:21:52 -376.015786 0.000001 BFGS: 9966 19:21:52 -376.015786 0.000000 BFGS: 9967 19:21:52 -376.015788 0.000001 BFGS: 9968 19:21:52 -376.015786 0.000001 BFGS: 9969 19:21:52 -376.015786 0.000000 BFGS: 9970 19:21:52 -376.015788 0.000001 BFGS: 9971 19:21:52 -376.015786 0.000001 BFGS: 9972 19:21:52 -376.015786 0.000000 BFGS: 9973 19:21:52 -376.015788 0.000001 BFGS: 9974 19:21:52 -376.015786 0.000001 BFGS: 9975 19:21:52 -376.015786 0.000000 BFGS: 9976 19:21:52 -376.015788 0.000001 BFGS: 9977 19:21:52 -376.015786 0.000001 BFGS: 9978 19:21:52 -376.015786 0.000000 BFGS: 9979 19:21:52 -376.015788 0.000001 BFGS: 9980 19:21:52 -376.015786 0.000001 BFGS: 9981 19:21:52 -376.015786 0.000000 BFGS: 9982 19:21:52 -376.015788 0.000001 BFGS: 9983 19:21:52 -376.015786 0.000001 BFGS: 9984 19:21:52 -376.015786 0.000000 BFGS: 9985 19:21:52 -376.015788 0.000001 BFGS: 9986 19:21:52 -376.015786 0.000001 BFGS: 9987 19:21:52 -376.015786 0.000000 BFGS: 9988 19:21:53 -376.015788 0.000001 BFGS: 9989 19:21:53 -376.015786 0.000001 BFGS: 9990 19:21:53 -376.015786 0.000000 BFGS: 9991 19:21:53 -376.015788 0.000001 BFGS: 9992 19:21:53 -376.015786 0.000001 BFGS: 9993 19:21:53 -376.015786 0.000000 BFGS: 9994 19:21:53 -376.015788 0.000001 BFGS: 9995 19:21:53 -376.015786 0.000001 BFGS: 9996 19:21:53 -376.015786 0.000000 BFGS: 9997 19:21:53 -376.015788 0.000001 BFGS: 9998 19:21:53 -376.015786 0.000001 BFGS: 9999 19:21:53 -376.015786 0.000000 BFGS: 10000 19:21:53 -376.015788 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.121135574061133e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.72461685e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.76667956e-47] [0.00000000e+00 5.00000000e-01 2.14491114e-32] [1.06065713e-46 4.63764570e-32 5.00000000e-01]] cellpar = Cell([[5.31560728939256, -3.4718436194101564e-31, 1.07210023184084e-31], [-3.6061269243912046e-31, 5.31560728939256, 2.935088227685763e-17], [-7.524606126084828e-32, 2.9350882276857535e-17, 5.31560728939256]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-6.12113557e-08 -6.12113557e-08 -6.12113557e-08 6.83198196e-25 5.84007725e-55 -4.31984142e-55] energy per atom = -47.00197352861678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0