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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_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 15:45:33 -61.696327 0.5527 BFGS: 1 15:45:33 -61.729489 0.5065 BFGS: 2 15:45:33 -61.879160 0.2835 BFGS: 3 15:45:33 -61.951841 0.4026 BFGS: 4 15:45:33 -61.989248 0.4269 BFGS: 5 15:45:33 -62.063579 0.3529 BFGS: 6 15:45:33 -62.118962 0.3253 BFGS: 7 15:45:33 -62.143574 0.2309 BFGS: 8 15:45:33 -62.153483 0.1198 BFGS: 9 15:45:33 -62.156961 0.1187 BFGS: 10 15:45:33 -62.161848 0.0924 BFGS: 11 15:45:33 -62.164162 0.0950 BFGS: 12 15:45:33 -62.165135 0.0951 BFGS: 13 15:45:33 -62.166034 0.0916 BFGS: 14 15:45:33 -62.168046 0.0773 BFGS: 15 15:45:33 -62.171011 0.0805 BFGS: 16 15:45:33 -62.173848 0.0719 BFGS: 17 15:45:33 -62.175103 0.0804 BFGS: 18 15:45:33 -62.175500 0.0769 BFGS: 19 15:45:33 -62.175836 0.0722 BFGS: 20 15:45:33 -62.176593 0.0644 BFGS: 21 15:45:33 -62.177920 0.0558 BFGS: 22 15:45:33 -62.179857 0.0710 BFGS: 23 15:45:33 -62.181979 0.0758 BFGS: 24 15:45:33 -62.183995 0.0855 BFGS: 25 15:45:33 -62.185804 0.0822 BFGS: 26 15:45:33 -62.187590 0.0626 BFGS: 27 15:45:33 -62.189138 0.0654 BFGS: 28 15:45:33 -62.190194 0.0611 BFGS: 29 15:45:33 -62.191029 0.0502 BFGS: 30 15:45:33 -62.191841 0.0366 BFGS: 31 15:45:33 -62.192437 0.0352 BFGS: 32 15:45:33 -62.192724 0.0371 BFGS: 33 15:45:33 -62.192895 0.0380 BFGS: 34 15:45:33 -62.193160 0.0391 BFGS: 35 15:45:33 -62.193733 0.0414 BFGS: 36 15:45:33 -62.194745 0.0453 BFGS: 37 15:45:33 -62.195935 0.0499 BFGS: 38 15:45:33 -62.196733 0.0522 BFGS: 39 15:45:33 -62.197055 0.0515 BFGS: 40 15:45:33 -62.197254 0.0497 BFGS: 41 15:45:33 -62.197707 0.0448 BFGS: 42 15:45:33 -62.198563 0.0368 BFGS: 43 15:45:33 -62.199800 0.0360 BFGS: 44 15:45:33 -62.200700 0.0209 BFGS: 45 15:45:33 -62.200948 0.0053 BFGS: 46 15:45:33 -62.200972 0.0027 BFGS: 47 15:45:33 -62.200973 0.0025 BFGS: 48 15:45:33 -62.200973 0.0025 BFGS: 49 15:45:33 -62.200975 0.0025 BFGS: 50 15:45:33 -62.200979 0.0024 BFGS: 51 15:45:33 -62.200987 0.0021 BFGS: 52 15:45:33 -62.201000 0.0023 BFGS: 53 15:45:33 -62.201011 0.0016 BFGS: 54 15:45:33 -62.201014 0.0005 BFGS: 55 15:45:33 -62.201015 0.0001 BFGS: 56 15:45:33 -62.201015 0.0000 BFGS: 57 15:45:33 -62.201015 0.0000 BFGS: 58 15:45:33 -62.201015 0.0000 BFGS: 59 15:45:33 -62.201015 0.0000 BFGS: 60 15:45:33 -62.201015 0.0000 Minimization converged after 60 steps. Maximum force component: 7.543250896985649e-10 eV/Angstrom Maximum stress component: 1.2165196799040997e-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 0.10804084] [0.68257401 0.05500225 0.60804084] [0.18257401 0.44499775 0.89195916] [0.31742599 0.55500225 0.39195916] [0.18257401 0.05500225 0.89195916] [0.31742599 0.94499775 0.39195916] [0.81742599 0.55500225 0.10804084] [0.68257401 0.44499775 0.60804084] [0.39115878 0.25 0.58950262] [0.10884122 0.75 0.08950262] [0.60884122 0.75 0.41049738] [0.89115878 0.25 0.91049738]] cellpar = Cell([[6.770120110101398, 7.829485854785794e-37, 0.0], [-2.9344465632930506e-36, 7.445141942681113, 0.0], [0.0, 0.0, 4.702575471930642]]) forces = [[ 6.48600156e-10 -1.37652689e-31 6.45169198e-10] [-6.48600156e-10 -1.83536919e-31 6.45169198e-10] [-6.48600156e-10 -1.83536919e-31 -6.45169198e-10] [ 6.48600156e-10 -1.37652689e-31 -6.45169198e-10] [-3.02483773e-10 -7.54325090e-10 -2.17148062e-10] [ 3.02483773e-10 7.54325090e-10 -2.17148062e-10] [ 3.02483773e-10 -7.54325090e-10 2.17148062e-10] [-3.02483773e-10 7.54325090e-10 2.17148062e-10] [ 3.02483773e-10 7.54325090e-10 2.17148062e-10] [-3.02483773e-10 -7.54325090e-10 2.17148062e-10] [-3.02483773e-10 7.54325090e-10 -2.17148062e-10] [ 3.02483773e-10 -7.54325090e-10 -2.17148062e-10] [ 3.56308046e-10 4.12061938e-47 -3.14856959e-10] [-3.56308046e-10 -1.83536919e-31 -3.14856959e-10] [-3.56308046e-10 -3.67073838e-31 3.14856959e-10] [ 3.56308046e-10 -1.83536919e-31 3.14856959e-10]] stress = [-2.32057123e-11 1.21651968e-10 7.24867867e-11 0.00000000e+00 0.00000000e+00 -6.71326807e-47] energy per atom = -3.887563410572205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0