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 16:35:27 -161.260456 18.235790 BFGS: 1 16:35:27 -163.682771 18.175789 BFGS: 2 16:35:27 -165.902188 18.069167 BFGS: 3 16:35:27 -167.934414 17.927071 BFGS: 4 16:35:27 -169.804136 17.766883 BFGS: 5 16:35:27 -171.532058 17.586996 BFGS: 6 16:35:27 -173.134930 17.413856 BFGS: 7 16:35:27 -174.619217 17.190765 BFGS: 8 16:35:27 -176.000841 16.946142 BFGS: 9 16:35:27 -177.292974 16.682744 BFGS: 10 16:35:27 -178.502600 16.387383 BFGS: 11 16:35:27 -179.636773 16.073974 BFGS: 12 16:35:27 -180.701524 15.732024 BFGS: 13 16:35:27 -181.704560 15.381436 BFGS: 14 16:35:27 -182.649404 14.974161 BFGS: 15 16:35:27 -183.542528 14.554390 BFGS: 16 16:35:27 -184.382540 14.069840 BFGS: 17 16:35:27 -185.178498 13.592927 BFGS: 18 16:35:27 -185.926697 13.029810 BFGS: 19 16:35:27 -186.634917 12.475321 BFGS: 20 16:35:27 -187.293949 11.805145 BFGS: 21 16:35:27 -187.919403 11.216904 BFGS: 22 16:35:27 -188.490285 10.395124 BFGS: 23 16:35:27 -189.032255 9.747885 BFGS: 24 16:35:28 -189.516616 8.828608 BFGS: 25 16:35:28 -189.964060 8.025436 BFGS: 26 16:35:28 -190.355932 7.006857 BFGS: 27 16:35:28 -190.699446 6.019555 BFGS: 28 16:35:28 -190.985148 4.877405 BFGS: 29 16:35:28 -191.213281 3.727732 BFGS: 30 16:35:28 -191.377457 2.418486 BFGS: 31 16:35:28 -191.475190 1.090315 BFGS: 32 16:35:28 -191.502521 0.362087 BFGS: 33 16:35:28 -191.503878 0.338417 BFGS: 34 16:35:28 -191.505892 0.244535 BFGS: 35 16:35:28 -191.508373 0.146475 BFGS: 36 16:35:28 -191.508957 0.060911 BFGS: 37 16:35:28 -191.509122 0.033397 BFGS: 38 16:35:28 -191.509164 0.016804 BFGS: 39 16:35:28 -191.509172 0.007424 BFGS: 40 16:35:28 -191.509172 0.000542 BFGS: 41 16:35:28 -191.509172 0.000063 BFGS: 42 16:35:28 -191.509172 0.000015 BFGS: 43 16:35:28 -191.509172 0.000000 BFGS: 44 16:35:28 -191.509172 0.000000 BFGS: 45 16:35:28 -191.509172 0.000000 Minimization converged after 45 steps. Maximum force component: 6.843702358831117e-10 eV/Angstrom Maximum stress component: 5.2050826154985473e-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] [0.00000000e+00 4.94276727e-50 5.00000000e-01] [7.96671446e-36 0.00000000e+00 2.49675091e-01] [0.00000000e+00 0.00000000e+00 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([[3.9961327683635024, -1.6684519907760832e-18, 2.741303532393643e-34], [-1.9980663841817512, 3.4607524942982275, 5.498177017545979e-34], [6.805677181244678e-34, 1.965245444371007e-33, 9.280832741452315]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.31349705e-30 4.55008724e-31 4.35203505e-10] [ 5.25398819e-31 -9.21559266e-44 -4.35203505e-10] [ 2.85724431e-44 8.25073862e-44 3.89639499e-10] [-2.85724431e-44 -8.25073862e-44 -3.89639499e-10] [ 2.10159528e-30 3.64006979e-30 -2.58026086e-10] [-2.10159528e-30 -3.64006979e-30 2.58026086e-10] [-5.01851830e-44 -1.44917544e-43 -6.84370236e-10] [ 5.01851830e-44 1.44917544e-43 6.84370236e-10]] stress = [-5.20508262e-11 -5.20508262e-11 -3.19733821e-11 -8.18694160e-33 -1.41801988e-32 1.43873395e-26] energy per atom = -19.150917231611697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0