element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 03:37:11 -61.696327 0.5527 BFGS: 1 03:37:11 -61.729489 0.5065 BFGS: 2 03:37:11 -61.879160 0.2835 BFGS: 3 03:37:11 -61.951841 0.4026 BFGS: 4 03:37:11 -61.989248 0.4269 BFGS: 5 03:37:11 -62.063579 0.3529 BFGS: 6 03:37:11 -62.118962 0.3253 BFGS: 7 03:37:11 -62.143574 0.2309 BFGS: 8 03:37:11 -62.153483 0.1198 BFGS: 9 03:37:11 -62.156961 0.1187 BFGS: 10 03:37:11 -62.161848 0.0924 BFGS: 11 03:37:11 -62.164162 0.0950 BFGS: 12 03:37:11 -62.165135 0.0951 BFGS: 13 03:37:11 -62.166034 0.0916 BFGS: 14 03:37:11 -62.168046 0.0773 BFGS: 15 03:37:11 -62.171011 0.0805 BFGS: 16 03:37:11 -62.173848 0.0719 BFGS: 17 03:37:11 -62.175103 0.0804 BFGS: 18 03:37:11 -62.175500 0.0769 BFGS: 19 03:37:11 -62.175836 0.0722 BFGS: 20 03:37:11 -62.176593 0.0644 BFGS: 21 03:37:11 -62.177920 0.0558 BFGS: 22 03:37:11 -62.179857 0.0710 BFGS: 23 03:37:11 -62.181979 0.0758 BFGS: 24 03:37:11 -62.183995 0.0855 BFGS: 25 03:37:11 -62.185804 0.0822 BFGS: 26 03:37:11 -62.187590 0.0626 BFGS: 27 03:37:11 -62.189138 0.0654 BFGS: 28 03:37:11 -62.190194 0.0611 BFGS: 29 03:37:11 -62.191029 0.0502 BFGS: 30 03:37:11 -62.191841 0.0366 BFGS: 31 03:37:11 -62.192437 0.0352 BFGS: 32 03:37:11 -62.192724 0.0371 BFGS: 33 03:37:11 -62.192895 0.0380 BFGS: 34 03:37:11 -62.193160 0.0391 BFGS: 35 03:37:11 -62.193733 0.0414 BFGS: 36 03:37:11 -62.194745 0.0453 BFGS: 37 03:37:11 -62.195935 0.0499 BFGS: 38 03:37:11 -62.196733 0.0522 BFGS: 39 03:37:11 -62.197055 0.0515 BFGS: 40 03:37:11 -62.197254 0.0497 BFGS: 41 03:37:11 -62.197707 0.0448 BFGS: 42 03:37:11 -62.198563 0.0368 BFGS: 43 03:37:11 -62.199800 0.0360 BFGS: 44 03:37:11 -62.200700 0.0209 BFGS: 45 03:37:11 -62.200948 0.0053 BFGS: 46 03:37:11 -62.200972 0.0027 BFGS: 47 03:37:11 -62.200973 0.0025 BFGS: 48 03:37:11 -62.200973 0.0025 BFGS: 49 03:37:11 -62.200975 0.0025 BFGS: 50 03:37:11 -62.200979 0.0024 BFGS: 51 03:37:11 -62.200987 0.0021 BFGS: 52 03:37:11 -62.201000 0.0023 BFGS: 53 03:37:11 -62.201011 0.0016 BFGS: 54 03:37:11 -62.201014 0.0005 BFGS: 55 03:37:11 -62.201015 0.0001 BFGS: 56 03:37:11 -62.201015 0.0000 BFGS: 57 03:37:11 -62.201015 0.0000 BFGS: 58 03:37:11 -62.201015 0.0000 BFGS: 59 03:37:11 -62.201015 0.0000 BFGS: 60 03:37:11 -62.201015 0.0000 Minimization converged after 60 steps. Maximum force component: 7.617454540241406e-10 eV/Angstrom Maximum stress component: 1.2211239790603312e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.03558235 0.25 0.40690876] [0.46441765 0.75 0.90690876] [0.96441765 0.75 0.59309124] [0.53558235 0.25 0.09309124] [0.81742599 0.94499775 0.10804083] [0.68257401 0.05500225 0.60804083] [0.18257401 0.44499775 0.89195917] [0.31742599 0.55500225 0.39195917] [0.18257401 0.05500225 0.89195917] [0.31742599 0.94499775 0.39195917] [0.81742599 0.55500225 0.10804083] [0.68257401 0.44499775 0.60804083] [0.39115878 0.25 0.58950261] [0.10884122 0.75 0.08950261] [0.60884122 0.75 0.41049739] [0.89115878 0.25 0.91049739]] cellpar = Cell([[6.770120014163898, 3.1892609345192705e-36, 0.0], [-1.1750727391104654e-35, 7.445141986382851, 0.0], [0.0, 0.0, 4.702575472607099]]) forces = [[ 6.47931874e-10 -9.17684601e-32 6.25143110e-10] [-6.47931874e-10 -9.17684601e-32 6.25143110e-10] [-6.47931874e-10 1.83536920e-31 -6.25143110e-10] [ 6.47931874e-10 -4.58842301e-32 -6.25143110e-10] [-3.01234343e-10 -7.61745454e-10 -2.22710486e-10] [ 3.01234343e-10 7.61745454e-10 -2.22710486e-10] [ 3.01234343e-10 -7.61745454e-10 2.22710486e-10] [-3.01234343e-10 7.61745454e-10 2.22710486e-10] [ 3.01234343e-10 7.61745454e-10 2.22710486e-10] [-3.01234343e-10 -7.61745454e-10 2.22710486e-10] [-3.01234343e-10 7.61745454e-10 -2.22710486e-10] [ 3.01234343e-10 -7.61745454e-10 -2.22710486e-10] [ 3.59261074e-10 1.69240324e-46 -3.16351829e-10] [-3.59261074e-10 -1.69240324e-46 -3.16351829e-10] [-3.59261074e-10 -1.69240324e-46 3.16351829e-10] [ 3.59261074e-10 2.29421150e-31 3.16351829e-10]] stress = [-2.33171081e-11 1.22112398e-10 7.24168402e-11 0.00000000e+00 0.00000000e+00 -2.69881445e-46] energy per atom = -3.887563410529902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0