element(s): ['Ni', 'O'] AFLOW prototype label: AB2_mC6_12_a_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8573', '0.57746073', '1.1863999', '124.705', '0.53120423', '0.79949168'] model name: Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.53120423 0. 0.79949168]] spacegroup = 12 cell = [[4.8573, 0, 0], [0, 2.8049, 0], [-3.2810005455647, 0, 4.7374831619758]] ========================================= Step Time Energy fmax BFGS: 0 13:30:51 -131.891250 3.3974 BFGS: 1 13:30:51 -131.964023 3.0937 BFGS: 2 13:30:51 -131.994815 2.7727 BFGS: 3 13:30:51 -131.992408 2.4561 BFGS: 4 13:30:51 -131.960511 2.1480 BFGS: 5 13:30:51 -131.900836 1.8501 BFGS: 6 13:30:51 -131.814401 1.5630 BFGS: 7 13:30:51 -131.702128 1.2865 BFGS: 8 13:30:51 -131.562451 1.0205 BFGS: 9 13:30:51 -131.388968 0.8488 BFGS: 10 13:30:51 -131.203175 0.7649 BFGS: 11 13:30:51 -130.992798 0.6810 BFGS: 12 13:30:51 -130.756703 0.5956 BFGS: 13 13:30:51 -130.508742 0.5106 BFGS: 14 13:30:51 -130.379556 0.4614 BFGS: 15 13:30:51 -130.243281 0.3982 BFGS: 16 13:30:51 -130.144729 0.3676 BFGS: 17 13:30:51 -130.073777 0.3825 BFGS: 18 13:30:51 -130.022774 0.3786 BFGS: 19 13:30:51 -129.986953 0.3588 BFGS: 20 13:30:51 -129.963052 0.3255 BFGS: 21 13:30:51 -129.948359 0.2802 BFGS: 22 13:30:51 -129.940803 0.2236 BFGS: 23 13:30:51 -129.938919 0.1561 BFGS: 24 13:30:51 -129.942555 0.0762 BFGS: 25 13:30:51 -129.953078 0.0106 BFGS: 26 13:30:51 -129.959788 0.0077 BFGS: 27 13:30:51 -129.970942 0.0034 BFGS: 28 13:30:51 -129.971019 0.0034 BFGS: 29 13:30:51 -129.971360 0.0047 BFGS: 30 13:30:51 -129.971078 0.0039 BFGS: 31 13:30:51 -129.970658 0.0029 BFGS: 32 13:30:51 -129.970587 0.0029 BFGS: 33 13:30:51 -129.970536 0.0027 BFGS: 34 13:30:51 -129.970523 0.0043 BFGS: 35 13:30:51 -129.970581 0.0053 BFGS: 36 13:30:51 -129.970703 0.0050 BFGS: 37 13:30:51 -129.970833 0.0047 BFGS: 38 13:30:51 -129.970956 0.0061 BFGS: 39 13:30:51 -129.971091 0.0090 BFGS: 40 13:30:51 -129.971184 0.0113 BFGS: 41 13:30:51 -129.971149 0.0093 BFGS: 42 13:30:51 -129.970995 0.0039 BFGS: 43 13:30:51 -129.970893 0.0006 BFGS: 44 13:30:51 -129.970885 0.0000 BFGS: 45 13:30:51 -129.970887 0.0000 BFGS: 46 13:30:51 -129.970887 0.0000 BFGS: 47 13:30:51 -129.970891 0.0000 BFGS: 48 13:30:51 -129.970884 0.0000 BFGS: 49 13:30:51 -129.970889 0.0000 BFGS: 50 13:30:51 -129.970891 0.0000 BFGS: 51 13:30:51 -129.970862 0.0001 BFGS: 52 13:30:51 -129.970889 0.0000 BFGS: 53 13:30:51 -129.970889 0.0000 BFGS: 54 13:30:51 -129.970889 0.0000 BFGS: 55 13:30:51 -129.970889 0.0000 BFGS: 56 13:30:51 -129.970889 0.0000 BFGS: 57 13:30:51 -129.970889 0.0000 BFGS: 58 13:30:51 -129.970889 0.0000 BFGS: 59 13:30:51 -129.970889 0.0000 BFGS: 60 13:30:51 -129.970889 0.0000 BFGS: 61 13:30:51 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0.0000 BFGS: 9986 13:31:53 -129.970889 0.0000 BFGS: 9987 13:31:53 -129.970889 0.0000 BFGS: 9988 13:31:53 -129.970889 0.0000 BFGS: 9989 13:31:53 -129.970889 0.0000 BFGS: 9990 13:31:53 -129.970889 0.0000 BFGS: 9991 13:31:53 -129.970889 0.0000 BFGS: 9992 13:31:53 -129.970889 0.0000 BFGS: 9993 13:31:53 -129.970889 0.0000 BFGS: 9994 13:31:53 -129.970889 0.0000 BFGS: 9995 13:31:53 -129.970889 0.0000 BFGS: 9996 13:31:53 -129.970889 0.0000 BFGS: 9997 13:31:53 -129.970889 0.0000 BFGS: 9998 13:31:53 -129.970889 0.0000 BFGS: 9999 13:31:53 -129.970889 0.0000 BFGS: 10000 13:31:53 -129.970889 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6619561565188825e-07 eV/Angstrom Maximum stress component: 6.843088381691178e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0.54990875 0. 0.82486164] [0.45009125 0. 0.17513836] [0.04990875 0.5 0.82486164] [0.95009125 0.5 0.17513836]] cellpar = Cell([[5.31328274486846, 3.2586834219923366e-20, 0.023517336017068798], [1.6267670967617993e-20, 3.0676512555318194, -1.2553157931130723e-18], [-3.5665636610716307, -1.6344724035895426e-18, 5.498019724411556]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62824992e-07 4.98158911e-26 -1.66195616e-07] [-1.62824992e-07 -4.98158911e-26 1.66195616e-07] [ 1.62824992e-07 4.98158911e-26 -1.66195616e-07] [-1.62824992e-07 -4.98158911e-26 1.66195616e-07]] stress = [-5.35346185e-09 5.21925316e-10 -6.76785208e-09 1.15845425e-25 6.84308838e-09 3.85145298e-29] energy per atom = -21.661814752405594 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mC6_12_a_i, while relaxed is AB2_hR3_166_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.