element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 09:08:08 -275.807471 15.197379 BFGS: 1 09:08:08 -278.110293 14.862314 BFGS: 2 09:08:08 -280.309945 14.472518 BFGS: 3 09:08:08 -282.431636 14.057675 BFGS: 4 09:08:08 -284.457876 13.593326 BFGS: 5 09:08:08 -286.322915 13.136831 BFGS: 6 09:08:08 -288.043231 12.655240 BFGS: 7 09:08:08 -289.634820 12.176680 BFGS: 8 09:08:08 -291.111893 11.686994 BFGS: 9 09:08:09 -292.479718 11.201762 BFGS: 10 09:08:09 -293.748257 10.706239 BFGS: 11 09:08:09 -294.923212 10.202293 BFGS: 12 09:08:09 -296.011187 9.686155 BFGS: 13 09:08:09 -297.017069 9.172955 BFGS: 14 09:08:09 -297.947828 8.645286 BFGS: 15 09:08:09 -298.805271 8.119740 BFGS: 16 09:08:09 -299.598243 7.568640 BFGS: 17 09:08:09 -300.328916 7.033084 BFGS: 18 09:08:09 -300.999915 6.460531 BFGS: 19 09:08:09 -301.613695 5.877606 BFGS: 20 09:08:09 -302.174023 5.298474 BFGS: 21 09:08:09 -302.683924 4.682198 BFGS: 22 09:08:09 -303.143308 4.049100 BFGS: 23 09:08:09 -303.552109 3.405980 BFGS: 24 09:08:09 -303.909347 2.782836 BFGS: 25 09:08:09 -304.216984 2.129094 BFGS: 26 09:08:09 -304.478885 2.373626 BFGS: 27 09:08:09 -304.700168 2.638424 BFGS: 28 09:08:09 -304.880220 2.827007 BFGS: 29 09:08:09 -305.017351 2.920432 BFGS: 30 09:08:09 -305.123231 2.911050 BFGS: 31 09:08:09 -305.208659 2.802983 BFGS: 32 09:08:09 -305.281773 2.598983 BFGS: 33 09:08:09 -305.347613 2.304209 BFGS: 34 09:08:09 -305.408824 1.920317 BFGS: 35 09:08:09 -305.465815 1.444106 BFGS: 36 09:08:09 -305.515929 1.063374 BFGS: 37 09:08:09 -305.550359 0.493933 BFGS: 38 09:08:09 -305.555770 0.234878 BFGS: 39 09:08:09 -305.557778 0.116137 BFGS: 40 09:08:09 -305.558182 0.107343 BFGS: 41 09:08:09 -305.558435 0.079515 BFGS: 42 09:08:10 -305.558880 0.036827 BFGS: 43 09:08:10 -305.558983 0.019170 BFGS: 44 09:08:10 -305.559000 0.002639 BFGS: 45 09:08:10 -305.559001 0.000297 BFGS: 46 09:08:10 -305.559001 0.000007 BFGS: 47 09:08:10 -305.559001 0.000000 BFGS: 48 09:08:10 -305.559001 0.000000 BFGS: 49 09:08:10 -305.559001 0.000000 Minimization converged after 49 steps. Maximum force component: 1.6315989224296478e-09 eV/Angstrom Maximum stress component: 3.397323416974471e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50933736e-01 0.00000000e+00 5.00000000e-01] [2.49066264e-01 4.36931250e-35 5.00000000e-01] [2.50933736e-01 5.00000000e-01 5.00000000e-01] [7.49066264e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [7.41529388e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 1.07263859e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.21073622e-36] [2.50000000e-01 7.50000000e-01 3.19881400e-36] [0.00000000e+00 7.50699872e-01 5.00000000e-01] [1.46936345e-38 2.49300128e-01 5.00000000e-01] [5.00000000e-01 2.50699872e-01 5.00000000e-01] [5.00000000e-01 7.49300128e-01 5.00000000e-01]] cellpar = Cell([[6.7582403493377905, -3.612981143248818e-36, 0.0], [-2.8594165866460053e-36, 6.760816413059748, 0.0], [0.0, 0.0, 3.3783284437504655]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.63159892e-09 -8.72259025e-46 0.00000000e+00] [-1.63159892e-09 8.72259025e-46 0.00000000e+00] [ 1.63159892e-09 -8.72259025e-46 0.00000000e+00] [-1.63159892e-09 8.72259025e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.33206975e-31 -1.33333594e-30 0.00000000e+00] [-9.99620925e-30 1.33333594e-30 0.00000000e+00] [-2.66565580e-30 1.42506979e-66 0.00000000e+00] [-2.66565580e-30 4.16667481e-31 0.00000000e+00] [ 3.27379131e-46 -7.74056573e-10 0.00000000e+00] [-3.27379131e-46 7.74056573e-10 0.00000000e+00] [ 3.27379131e-46 -7.74056573e-10 0.00000000e+00] [-3.27379131e-46 7.74056573e-10 0.00000000e+00]] stress = [-3.39732342e-11 -2.09356194e-11 -2.31527913e-11 0.00000000e+00 0.00000000e+00 -5.47382213e-48] energy per atom = -19.097437538586973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0