element(s): ['Ca', 'Zn'] AFLOW prototype label: A3B_oC16_63_cf_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0607', '3.2916246', '2.4897924', '0.43210679', '0.75248635', '0.85899044', '0.93985616'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Zn'] representative atom coordinates = [[0. 0.43210679 0.25 ] [0. 0.85899044 0.93985616] [0. 0.75248635 0.25 ]] spacegroup = 63 cell = [[4.0607, 0, 0], [0, 13.3663, 0], [0, 0, 10.1103]] ========================================= Step Time Energy fmax BFGS: 0 03:34:03 -28.327501 0.2507 BFGS: 1 03:34:03 -28.330742 0.2502 BFGS: 2 03:34:03 -28.360704 0.2408 BFGS: 3 03:34:03 -28.368198 0.2306 BFGS: 4 03:34:03 -28.369624 0.2267 BFGS: 5 03:34:03 -28.377780 0.2036 BFGS: 6 03:34:03 -28.385901 0.1784 BFGS: 7 03:34:03 -28.393915 0.1516 BFGS: 8 03:34:03 -28.401444 0.1231 BFGS: 9 03:34:03 -28.407994 0.0930 BFGS: 10 03:34:03 -28.413024 0.0829 BFGS: 11 03:34:03 -28.415971 0.0922 BFGS: 12 03:34:03 -28.416687 0.0965 BFGS: 13 03:34:03 -28.417429 0.0973 BFGS: 14 03:34:03 -28.419188 0.0949 BFGS: 15 03:34:03 -28.421918 0.0879 BFGS: 16 03:34:03 -28.426506 0.0744 BFGS: 17 03:34:03 -28.431477 0.0700 BFGS: 18 03:34:03 -28.434783 0.0677 BFGS: 19 03:34:03 -28.436365 0.0687 BFGS: 20 03:34:03 -28.437986 0.0664 BFGS: 21 03:34:03 -28.440433 0.0534 BFGS: 22 03:34:03 -28.443643 0.0497 BFGS: 23 03:34:03 -28.446052 0.0408 BFGS: 24 03:34:03 -28.446902 0.0351 BFGS: 25 03:34:03 -28.447094 0.0407 BFGS: 26 03:34:03 -28.447288 0.0443 BFGS: 27 03:34:03 -28.447710 0.0497 BFGS: 28 03:34:03 -28.448315 0.0544 BFGS: 29 03:34:03 -28.448884 0.0553 BFGS: 30 03:34:03 -28.449169 0.0520 BFGS: 31 03:34:03 -28.449340 0.0483 BFGS: 32 03:34:03 -28.449628 0.0427 BFGS: 33 03:34:03 -28.450271 0.0331 BFGS: 34 03:34:03 -28.451600 0.0314 BFGS: 35 03:34:03 -28.453500 0.0320 BFGS: 36 03:34:03 -28.455209 0.0219 BFGS: 37 03:34:03 -28.456020 0.0070 BFGS: 38 03:34:03 -28.456097 0.0020 BFGS: 39 03:34:03 -28.456102 0.0014 BFGS: 40 03:34:03 -28.456102 0.0014 BFGS: 41 03:34:03 -28.456102 0.0014 BFGS: 42 03:34:03 -28.456103 0.0013 BFGS: 43 03:34:03 -28.456104 0.0010 BFGS: 44 03:34:03 -28.456105 0.0005 BFGS: 45 03:34:03 -28.456106 0.0002 BFGS: 46 03:34:03 -28.456106 0.0000 BFGS: 47 03:34:03 -28.456106 0.0000 BFGS: 48 03:34:03 -28.456106 0.0000 BFGS: 49 03:34:03 -28.456106 0.0000 BFGS: 50 03:34:03 -28.456106 0.0000 BFGS: 51 03:34:03 -28.456106 0.0000 Minimization converged after 51 steps. Maximum force component: 2.6076390748303382e-09 eV/Angstrom Maximum stress component: 1.1404796374304523e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 4.35463821e-01 2.50000000e-01] [0.00000000e+00 5.64536179e-01 7.50000000e-01] [5.00000000e-01 9.35463821e-01 2.50000000e-01] [5.00000000e-01 6.45361795e-02 7.50000000e-01] [4.46690768e-37 8.60625544e-01 9.36860618e-01] [2.70366571e-37 1.39374456e-01 4.36860618e-01] [0.00000000e+00 8.60625544e-01 5.63139382e-01] [0.00000000e+00 1.39374456e-01 6.31393824e-02] [5.00000000e-01 3.60625544e-01 9.36860618e-01] [5.00000000e-01 6.39374456e-01 4.36860618e-01] [5.00000000e-01 3.60625544e-01 5.63139382e-01] [5.00000000e-01 6.39374456e-01 6.31393824e-02] [0.00000000e+00 7.56052350e-01 2.50000000e-01] [0.00000000e+00 2.43947650e-01 7.50000000e-01] [5.00000000e-01 2.56052350e-01 2.50000000e-01] [5.00000000e-01 7.43947650e-01 7.50000000e-01]] cellpar = Cell([[3.8748872532408223, 2.543249496823349e-37, 0.0], [8.537169757399758e-37, 13.800139929344224, 0.0], [0.0, 0.0, 10.094789090001482]]) forces = [[-1.86569035e-33 2.48240299e-09 0.00000000e+00] [-1.53568702e-46 -2.48240299e-09 0.00000000e+00] [ 8.95531367e-33 2.48240299e-09 6.22139411e-32] [ 7.46276139e-33 -2.48240299e-09 0.00000000e+00] [-5.97020911e-33 2.14908820e-09 -2.60763907e-09] [-5.97020911e-33 -2.14908820e-09 -2.60763907e-09] [-2.98510456e-33 2.14908820e-09 2.60763907e-09] [-8.20903753e-33 -2.14908820e-09 2.60763907e-09] [-5.97020911e-33 2.14908820e-09 -2.60763907e-09] [-2.98510456e-33 -2.14908820e-09 -2.60763907e-09] [ 1.11941421e-32 2.14908820e-09 2.60763907e-09] [-1.49255228e-32 -2.14908820e-09 2.60763907e-09] [-4.47765684e-33 -2.11839606e-09 0.00000000e+00] [-6.06349363e-33 2.11839606e-09 0.00000000e+00] [-3.73138070e-33 -2.11839606e-09 0.00000000e+00] [-5.97020911e-33 2.11839606e-09 0.00000000e+00]] stress = [-1.14047964e-10 -8.00569434e-11 -1.10815289e-11 0.00000000e+00 0.00000000e+00 -5.57618159e-47] energy per atom = -1.7785066143997033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0