element(s): ['Al', 'Pt'] AFLOW prototype label: A3B2_hP10_164_abcd_2d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1124', '2.6878951', '0.22831489', '0.33657854', '0.10567094', '0.59254441'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.22831489] [0.33333333 0.66666667 0.66342146] [0.33333333 0.66666667 0.89432906] [0.33333333 0.66666667 0.40745559]] spacegroup = 164 cell = [[4.1124, 0, 0], [-2.0562, 3.5614428705231, 0], [0, 0, 11.0537]] ========================================= Step Time Energy fmax BFGS: 0 18:09:27 -161.260456 18.2358 BFGS: 1 18:09:27 -163.682771 18.1758 BFGS: 2 18:09:27 -165.902188 18.0692 BFGS: 3 18:09:27 -167.934414 17.9271 BFGS: 4 18:09:27 -169.804136 17.7669 BFGS: 5 18:09:27 -171.532058 17.5870 BFGS: 6 18:09:27 -173.134930 17.4139 BFGS: 7 18:09:27 -174.619217 17.1908 BFGS: 8 18:09:27 -176.000841 16.9461 BFGS: 9 18:09:27 -177.292974 16.6827 BFGS: 10 18:09:27 -178.502600 16.3874 BFGS: 11 18:09:27 -179.636773 16.0740 BFGS: 12 18:09:27 -180.701524 15.7320 BFGS: 13 18:09:27 -181.704560 15.3814 BFGS: 14 18:09:27 -182.649404 14.9742 BFGS: 15 18:09:27 -183.542528 14.5544 BFGS: 16 18:09:27 -184.382540 14.0698 BFGS: 17 18:09:27 -185.178498 13.5929 BFGS: 18 18:09:27 -185.926697 13.0298 BFGS: 19 18:09:27 -186.634917 12.4753 BFGS: 20 18:09:27 -187.293949 11.8051 BFGS: 21 18:09:27 -187.919403 11.2169 BFGS: 22 18:09:27 -188.490285 10.3951 BFGS: 23 18:09:27 -189.032255 9.7479 BFGS: 24 18:09:27 -189.516616 8.8286 BFGS: 25 18:09:27 -189.964060 8.0254 BFGS: 26 18:09:27 -190.355932 7.0069 BFGS: 27 18:09:27 -190.699446 6.0196 BFGS: 28 18:09:27 -190.985148 4.8774 BFGS: 29 18:09:27 -191.213281 3.7277 BFGS: 30 18:09:27 -191.377457 2.4185 BFGS: 31 18:09:27 -191.475190 1.0903 BFGS: 32 18:09:27 -191.502521 0.3621 BFGS: 33 18:09:27 -191.503878 0.3384 BFGS: 34 18:09:27 -191.505892 0.2445 BFGS: 35 18:09:27 -191.508373 0.1465 BFGS: 36 18:09:27 -191.508957 0.0609 BFGS: 37 18:09:27 -191.509122 0.0334 BFGS: 38 18:09:27 -191.509164 0.0168 BFGS: 39 18:09:27 -191.509172 0.0074 BFGS: 40 18:09:27 -191.509172 0.0005 BFGS: 41 18:09:27 -191.509172 0.0001 BFGS: 42 18:09:27 -191.509172 0.0000 BFGS: 43 18:09:27 -191.509172 0.0000 BFGS: 44 18:09:27 -191.509172 0.0000 BFGS: 45 18:09:27 -191.509172 0.0000 Minimization converged after 45 steps. Maximum force component: 6.842903485737788e-10 eV/Angstrom Maximum stress component: 5.20574606279537e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.94276727e-50 9.88553453e-50 5.00000000e-01] [0.00000000e+00 1.40180150e-35 2.49675091e-01] [6.85353383e-35 5.28981695e-36 7.50324909e-01] [3.33333333e-01 6.66666667e-01 6.61873547e-01] [6.66666667e-01 3.33333333e-01 3.38126453e-01] [3.33333333e-01 6.66666667e-01 9.19036732e-01] [6.66666667e-01 3.33333333e-01 8.09632683e-02] [3.33333333e-01 6.66666667e-01 3.98301634e-01] [6.66666667e-01 3.33333333e-01 6.01698366e-01]] cellpar = Cell([[3.9961327683635, -5.0041803588528894e-18, 2.576794088019191e-34], [-1.99806638418175, 3.460752494298228, 5.1714913617638525e-34], [6.498804327482995e-34, 1.8791829975741107e-33, 9.280832741452315]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.05079764e-30 8.81474883e-44 4.35345737e-10] [ 1.31349705e-31 2.27504362e-31 -4.35345737e-10] [-2.10159528e-30 -1.09202094e-29 3.89760510e-10] [ 6.30478583e-30 3.64006979e-30 -3.89760510e-10] [-1.80775868e-44 -5.22728367e-44 -2.58162965e-10] [ 1.80775868e-44 5.22728367e-44 2.58162965e-10] [-4.79167032e-44 -1.38555109e-43 -6.84290349e-10] [ 4.79167032e-44 1.38555109e-43 6.84290349e-10]] stress = [-5.20574606e-11 -5.20574606e-11 -3.19682612e-11 1.63738832e-32 2.83603976e-32 -1.45120122e-26] energy per atom = -19.15091723161169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0