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 15:25:36 -28.327501 0.250726 BFGS: 1 15:25:36 -28.330742 0.250203 BFGS: 2 15:25:36 -28.360704 0.240837 BFGS: 3 15:25:36 -28.368198 0.230604 BFGS: 4 15:25:36 -28.369624 0.226661 BFGS: 5 15:25:36 -28.377780 0.203572 BFGS: 6 15:25:36 -28.385901 0.178427 BFGS: 7 15:25:36 -28.393915 0.151574 BFGS: 8 15:25:36 -28.401444 0.123110 BFGS: 9 15:25:36 -28.407994 0.093015 BFGS: 10 15:25:36 -28.413024 0.082881 BFGS: 11 15:25:36 -28.415971 0.092218 BFGS: 12 15:25:36 -28.416687 0.096469 BFGS: 13 15:25:36 -28.417429 0.097266 BFGS: 14 15:25:36 -28.419188 0.094864 BFGS: 15 15:25:36 -28.421918 0.087903 BFGS: 16 15:25:36 -28.426506 0.074431 BFGS: 17 15:25:36 -28.431477 0.069965 BFGS: 18 15:25:36 -28.434783 0.067676 BFGS: 19 15:25:36 -28.436365 0.068674 BFGS: 20 15:25:36 -28.437986 0.066441 BFGS: 21 15:25:36 -28.440433 0.053385 BFGS: 22 15:25:36 -28.443643 0.049704 BFGS: 23 15:25:36 -28.446052 0.040836 BFGS: 24 15:25:36 -28.446902 0.035113 BFGS: 25 15:25:36 -28.447094 0.040665 BFGS: 26 15:25:36 -28.447288 0.044317 BFGS: 27 15:25:36 -28.447710 0.049677 BFGS: 28 15:25:36 -28.448315 0.054447 BFGS: 29 15:25:36 -28.448884 0.055334 BFGS: 30 15:25:36 -28.449169 0.052044 BFGS: 31 15:25:36 -28.449340 0.048264 BFGS: 32 15:25:36 -28.449628 0.042709 BFGS: 33 15:25:36 -28.450271 0.033117 BFGS: 34 15:25:36 -28.451600 0.031441 BFGS: 35 15:25:36 -28.453500 0.032025 BFGS: 36 15:25:36 -28.455209 0.021889 BFGS: 37 15:25:36 -28.456020 0.007013 BFGS: 38 15:25:36 -28.456097 0.002025 BFGS: 39 15:25:36 -28.456102 0.001353 BFGS: 40 15:25:36 -28.456102 0.001371 BFGS: 41 15:25:36 -28.456102 0.001369 BFGS: 42 15:25:36 -28.456103 0.001275 BFGS: 43 15:25:36 -28.456104 0.000956 BFGS: 44 15:25:36 -28.456105 0.000490 BFGS: 45 15:25:36 -28.456106 0.000164 BFGS: 46 15:25:36 -28.456106 0.000029 BFGS: 47 15:25:36 -28.456106 0.000005 BFGS: 48 15:25:36 -28.456106 0.000000 BFGS: 49 15:25:36 -28.456106 0.000000 BFGS: 50 15:25:36 -28.456106 0.000000 BFGS: 51 15:25:36 -28.456106 0.000000 Minimization converged after 51 steps. Maximum force component: 2.607641257762993e-09 eV/Angstrom Maximum stress component: 1.1404799582752632e-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] [0.00000000e+00 8.60625544e-01 9.36860618e-01] [0.00000000e+00 1.39374456e-01 4.36860618e-01] [8.22846090e-37 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] [3.76158103e-37 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([[3.874887253240822, 2.6953651012371087e-37, 0.0], [1.8895778121711438e-36, 13.800139929344226, 0.0], [0.0, 0.0, 10.094789090001482]]) forces = [[ 3.39902288e-46 2.48240592e-09 0.00000000e+00] [-3.39902288e-46 -2.48240592e-09 2.33302279e-32] [ 3.39902288e-46 2.48240592e-09 0.00000000e+00] [-3.39902288e-46 -2.48240592e-09 1.16651140e-32] [ 2.94262929e-46 2.14908832e-09 -2.60764126e-09] [-2.94262929e-46 -2.14908832e-09 -2.60764126e-09] [ 2.94262929e-46 2.14908832e-09 2.60764126e-09] [-2.94262929e-46 -2.14908832e-09 2.60764126e-09] [ 2.94262929e-46 2.14908832e-09 -2.60764126e-09] [-2.94262929e-46 -2.14908832e-09 -2.60764126e-09] [ 2.94262929e-46 2.14908832e-09 2.60764126e-09] [-2.94262929e-46 -2.14908832e-09 2.60764126e-09] [ 4.77616729e-32 -2.11839885e-09 0.00000000e+00] [-4.77616729e-32 2.11839885e-09 0.00000000e+00] [ 2.38808365e-32 -2.11839885e-09 0.00000000e+00] [-2.38808365e-32 2.11839885e-09 0.00000000e+00]] stress = [-1.14047996e-10 -8.00569253e-11 -1.10815141e-11 0.00000000e+00 0.00000000e+00 5.76259248e-35] energy per atom = -1.7785066143997024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0