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 20:05:02 -61.696327 0.552742 BFGS: 1 20:05:02 -61.729489 0.506461 BFGS: 2 20:05:02 -61.879160 0.283456 BFGS: 3 20:05:02 -61.951841 0.402596 BFGS: 4 20:05:02 -61.989248 0.426861 BFGS: 5 20:05:02 -62.063579 0.352948 BFGS: 6 20:05:02 -62.118962 0.325340 BFGS: 7 20:05:02 -62.143574 0.230889 BFGS: 8 20:05:02 -62.153483 0.119845 BFGS: 9 20:05:02 -62.156961 0.118709 BFGS: 10 20:05:02 -62.161848 0.092391 BFGS: 11 20:05:02 -62.164162 0.094953 BFGS: 12 20:05:02 -62.165135 0.095076 BFGS: 13 20:05:02 -62.166034 0.091558 BFGS: 14 20:05:02 -62.168046 0.077318 BFGS: 15 20:05:02 -62.171011 0.080490 BFGS: 16 20:05:02 -62.173848 0.071935 BFGS: 17 20:05:02 -62.175103 0.080365 BFGS: 18 20:05:02 -62.175500 0.076858 BFGS: 19 20:05:02 -62.175836 0.072197 BFGS: 20 20:05:02 -62.176593 0.064445 BFGS: 21 20:05:02 -62.177920 0.055820 BFGS: 22 20:05:02 -62.179857 0.070956 BFGS: 23 20:05:02 -62.181979 0.075769 BFGS: 24 20:05:02 -62.183995 0.085513 BFGS: 25 20:05:02 -62.185804 0.082194 BFGS: 26 20:05:03 -62.187590 0.062604 BFGS: 27 20:05:03 -62.189138 0.065373 BFGS: 28 20:05:03 -62.190194 0.061055 BFGS: 29 20:05:03 -62.191029 0.050225 BFGS: 30 20:05:03 -62.191841 0.036565 BFGS: 31 20:05:03 -62.192437 0.035214 BFGS: 32 20:05:03 -62.192724 0.037095 BFGS: 33 20:05:03 -62.192895 0.037972 BFGS: 34 20:05:03 -62.193160 0.039092 BFGS: 35 20:05:03 -62.193733 0.041385 BFGS: 36 20:05:03 -62.194745 0.045321 BFGS: 37 20:05:03 -62.195935 0.049864 BFGS: 38 20:05:03 -62.196733 0.052163 BFGS: 39 20:05:03 -62.197055 0.051460 BFGS: 40 20:05:03 -62.197254 0.049748 BFGS: 41 20:05:03 -62.197707 0.044801 BFGS: 42 20:05:03 -62.198563 0.036834 BFGS: 43 20:05:03 -62.199800 0.036022 BFGS: 44 20:05:03 -62.200700 0.020899 BFGS: 45 20:05:03 -62.200948 0.005254 BFGS: 46 20:05:03 -62.200972 0.002679 BFGS: 47 20:05:03 -62.200973 0.002466 BFGS: 48 20:05:03 -62.200973 0.002451 BFGS: 49 20:05:03 -62.200975 0.002475 BFGS: 50 20:05:03 -62.200979 0.002410 BFGS: 51 20:05:03 -62.200987 0.002080 BFGS: 52 20:05:03 -62.201000 0.002299 BFGS: 53 20:05:03 -62.201011 0.001578 BFGS: 54 20:05:03 -62.201014 0.000481 BFGS: 55 20:05:03 -62.201015 0.000059 BFGS: 56 20:05:03 -62.201015 0.000005 BFGS: 57 20:05:03 -62.201015 0.000000 BFGS: 58 20:05:03 -62.201015 0.000000 BFGS: 59 20:05:03 -62.201015 0.000000 BFGS: 60 20:05:03 -62.201015 0.000000 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