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_001 ==== 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 16:22:53 -28.327501 0.250726 BFGS: 1 16:22:53 -28.330742 0.250203 BFGS: 2 16:22:54 -28.360704 0.240837 BFGS: 3 16:22:54 -28.368198 0.230604 BFGS: 4 16:22:54 -28.369624 0.226661 BFGS: 5 16:22:54 -28.377780 0.203572 BFGS: 6 16:22:54 -28.385901 0.178427 BFGS: 7 16:22:54 -28.393915 0.151574 BFGS: 8 16:22:54 -28.401444 0.123110 BFGS: 9 16:22:54 -28.407994 0.093015 BFGS: 10 16:22:54 -28.413024 0.082881 BFGS: 11 16:22:55 -28.415971 0.092218 BFGS: 12 16:22:55 -28.416687 0.096469 BFGS: 13 16:22:55 -28.417429 0.097266 BFGS: 14 16:22:55 -28.419188 0.094864 BFGS: 15 16:22:55 -28.421918 0.087903 BFGS: 16 16:22:55 -28.426506 0.074431 BFGS: 17 16:22:55 -28.431477 0.069965 BFGS: 18 16:22:55 -28.434783 0.067676 BFGS: 19 16:22:55 -28.436365 0.068674 BFGS: 20 16:22:56 -28.437986 0.066441 BFGS: 21 16:22:56 -28.440433 0.053385 BFGS: 22 16:22:56 -28.443643 0.049704 BFGS: 23 16:22:56 -28.446052 0.040836 BFGS: 24 16:22:56 -28.446902 0.035113 BFGS: 25 16:22:56 -28.447094 0.040665 BFGS: 26 16:22:56 -28.447288 0.044317 BFGS: 27 16:22:56 -28.447710 0.049677 BFGS: 28 16:22:57 -28.448315 0.054447 BFGS: 29 16:22:57 -28.448884 0.055334 BFGS: 30 16:22:57 -28.449169 0.052044 BFGS: 31 16:22:57 -28.449340 0.048264 BFGS: 32 16:22:57 -28.449628 0.042709 BFGS: 33 16:22:57 -28.450271 0.033117 BFGS: 34 16:22:57 -28.451600 0.031441 BFGS: 35 16:22:57 -28.453500 0.032025 BFGS: 36 16:22:57 -28.455209 0.021889 BFGS: 37 16:22:58 -28.456020 0.007013 BFGS: 38 16:22:58 -28.456097 0.002025 BFGS: 39 16:22:58 -28.456102 0.001353 BFGS: 40 16:22:58 -28.456102 0.001371 BFGS: 41 16:22:58 -28.456102 0.001369 BFGS: 42 16:22:58 -28.456103 0.001275 BFGS: 43 16:22:58 -28.456104 0.000956 BFGS: 44 16:22:58 -28.456105 0.000490 BFGS: 45 16:22:58 -28.456106 0.000164 BFGS: 46 16:22:59 -28.456106 0.000029 BFGS: 47 16:22:59 -28.456106 0.000005 BFGS: 48 16:22:59 -28.456106 0.000000 BFGS: 49 16:22:59 -28.456106 0.000000 BFGS: 50 16:22:59 -28.456106 0.000000 BFGS: 51 16:22:59 -28.456106 0.000000 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