element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_oC24_63_acg_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0192', '1.7439632', '1.6306383', '0.8336312', '0.66503338', '0.94252422', '0.25221723', '0.086011558'] model name: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.8336312 0.25 ] [0.25221723 0.08601156 0.25 ] [0. 0.66503338 0.94252422]] spacegroup = 63 cell = [[5.0192, 0, 0], [0, 8.7533, 0], [0, 0, 8.1845]] ========================================= Step Time Energy fmax BFGS: 0 16:05:59 -133.011616 1.384616 BFGS: 1 16:05:59 -133.097534 1.354954 BFGS: 2 16:06:00 -133.297604 1.277491 BFGS: 3 16:06:00 -133.478440 1.196994 BFGS: 4 16:06:01 -133.643073 1.114058 BFGS: 5 16:06:01 -133.793516 1.029081 BFGS: 6 16:06:02 -133.931057 0.942314 BFGS: 7 16:06:02 -134.056452 0.862819 BFGS: 8 16:06:02 -134.170051 0.782807 BFGS: 9 16:06:03 -134.271905 0.699537 BFGS: 10 16:06:04 -134.361828 0.612957 BFGS: 11 16:06:04 -134.439469 0.522981 BFGS: 12 16:06:05 -134.504349 0.429505 BFGS: 13 16:06:06 -134.555916 0.332528 BFGS: 14 16:06:06 -134.593568 0.231415 BFGS: 15 16:06:07 -134.616714 0.125647 BFGS: 16 16:06:07 -134.624979 0.103169 BFGS: 17 16:06:08 -134.626784 0.093487 BFGS: 18 16:06:08 -134.631811 0.055560 BFGS: 19 16:06:08 -134.632591 0.054982 BFGS: 20 16:06:09 -134.633297 0.035319 BFGS: 21 16:06:09 -134.633625 0.027936 BFGS: 22 16:06:10 -134.633754 0.026721 BFGS: 23 16:06:11 -134.633791 0.030169 BFGS: 24 16:06:12 -134.633844 0.033120 BFGS: 25 16:06:13 -134.633956 0.035508 BFGS: 26 16:06:13 -134.634167 0.034506 BFGS: 27 16:06:14 -134.634457 0.026314 BFGS: 28 16:06:15 -134.634716 0.021403 BFGS: 29 16:06:15 -134.634868 0.018524 BFGS: 30 16:06:16 -134.634957 0.011734 BFGS: 31 16:06:16 -134.635015 0.005404 BFGS: 32 16:06:17 -134.635040 0.003024 BFGS: 33 16:06:17 -134.635046 0.002284 BFGS: 34 16:06:17 -134.635047 0.001939 BFGS: 35 16:06:18 -134.635048 0.001514 BFGS: 36 16:06:18 -134.635051 0.001548 BFGS: 37 16:06:19 -134.635055 0.001623 BFGS: 38 16:06:19 -134.635057 0.001008 BFGS: 39 16:06:19 -134.635057 0.000465 BFGS: 40 16:06:20 -134.635057 0.000391 BFGS: 41 16:06:21 -134.635057 0.000406 BFGS: 42 16:06:21 -134.635057 0.000421 BFGS: 43 16:06:22 -134.635057 0.000413 BFGS: 44 16:06:23 -134.635057 0.000359 BFGS: 45 16:06:23 -134.635057 0.000272 BFGS: 46 16:06:24 -134.635057 0.000231 BFGS: 47 16:06:24 -134.635057 0.000217 BFGS: 48 16:06:24 -134.635057 0.000215 BFGS: 49 16:06:25 -134.635057 0.000171 BFGS: 50 16:06:25 -134.635057 0.000104 BFGS: 51 16:06:25 -134.635057 0.000029 BFGS: 52 16:06:26 -134.635057 0.000005 BFGS: 53 16:06:26 -134.635057 0.000000 BFGS: 54 16:06:27 -134.635057 0.000000 BFGS: 55 16:06:27 -134.635057 0.000000 Minimization converged after 55 steps. Maximum force component: 1.2479956412909943e-09 eV/Angstrom Maximum stress component: 1.514857745300843e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.30107994e-01 2.50000000e-01] [0.00000000e+00 1.69892006e-01 7.50000000e-01] [5.00000000e-01 3.30107994e-01 2.50000000e-01] [5.00000000e-01 6.69892006e-01 7.50000000e-01] [2.54838009e-01 8.49460028e-02 2.50000000e-01] [7.45161991e-01 9.15053997e-01 7.50000000e-01] [7.45161991e-01 8.49460028e-02 2.50000000e-01] [2.54838009e-01 9.15053997e-01 7.50000000e-01] [7.54838009e-01 5.84946003e-01 2.50000000e-01] [2.45161991e-01 4.15053997e-01 7.50000000e-01] [2.45161991e-01 5.84946003e-01 2.50000000e-01] [7.54838009e-01 4.15053997e-01 7.50000000e-01] [0.00000000e+00 6.66666667e-01 9.36828317e-01] [0.00000000e+00 3.33333333e-01 4.36828317e-01] [2.88454935e-37 6.66666667e-01 5.63171683e-01] [0.00000000e+00 3.33333333e-01 6.31716828e-02] [5.00000000e-01 1.66666667e-01 9.36828317e-01] [5.00000000e-01 8.33333333e-01 4.36828317e-01] [5.00000000e-01 1.66666667e-01 5.63171683e-01] [5.00000000e-01 8.33333333e-01 6.31716828e-02]] cellpar = Cell([[4.885068008160589, 6.965410403940204e-38, 0.0], [2.8730108212800708e-36, 8.461185988095435, 0.0], [0.0, 0.0, 7.9247654189651415]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.75073164e-46 5.15600774e-10 0.00000000e+00] [ 3.01065560e-32 -5.15600774e-10 2.44200688e-32] [ 1.75073164e-46 5.15600774e-10 0.00000000e+00] [ 1.88165975e-32 -5.15600774e-10 0.00000000e+00] [-6.64199962e-10 1.24799564e-09 0.00000000e+00] [ 6.64199962e-10 -1.24799564e-09 2.44200688e-32] [ 6.64199962e-10 1.24799564e-09 0.00000000e+00] [-6.64199962e-10 -1.24799564e-09 7.32602065e-32] [-6.64199962e-10 1.24799564e-09 0.00000000e+00] [ 6.64199962e-10 -1.24799564e-09 -2.44200688e-32] [ 6.64199962e-10 1.24799564e-09 0.00000000e+00] [-6.64199962e-10 -1.24799564e-09 2.44200688e-32] [-3.01065560e-32 1.16080994e-09 -2.01316015e-10] [ 7.52663901e-33 -1.16080994e-09 -2.01316015e-10] [ 3.01065560e-32 1.16080994e-09 2.01316015e-10] [ 6.02131120e-32 -1.16080994e-09 2.01316015e-10] [-3.01065560e-32 1.16080994e-09 -2.01316015e-10] [ 3.01065560e-32 -1.16080994e-09 -2.01316015e-10] [ 4.51598340e-32 1.16080994e-09 2.01316015e-10] [ 6.02131120e-32 -1.16080994e-09 2.01316015e-10]] stress = [-1.79099247e-11 -3.45056121e-11 1.51485775e-10 0.00000000e+00 0.00000000e+00 -2.90679798e-47] energy per atom = -5.609794060124293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.