element(s): ['Al', 'Au'] AFLOW prototype label: AB4_cP20_198_a_ab Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0081', '0.6867471', '0.066527384', '0.13602861', '0.19842063', '0.46440369'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au', 'Au'] representative atom coordinates = [[0.6867471 0.6867471 0.6867471 ] [0.06652738 0.06652738 0.06652738] [0.13602861 0.19842063 0.46440369]] spacegroup = 198 cell = [[7.0081, 0, 0], [0, 7.0081, 0], [0, 0, 7.0081]] ========================================= Step Time Energy fmax BFGS: 0 17:47:30 -298.025873 18.759849 BFGS: 1 17:47:31 -300.922845 18.768499 BFGS: 2 17:47:31 -303.821989 18.752263 BFGS: 3 17:47:31 -306.714685 18.716868 BFGS: 4 17:47:31 -309.579255 18.634240 BFGS: 5 17:47:32 -312.381377 18.505934 BFGS: 6 17:47:32 -315.154000 18.385837 BFGS: 7 17:47:32 -317.848072 18.206808 BFGS: 8 17:47:33 -320.456844 17.983440 BFGS: 9 17:47:33 -323.013905 17.764258 BFGS: 10 17:47:33 -325.502213 17.497655 BFGS: 11 17:47:33 -327.945304 17.213101 BFGS: 12 17:47:34 -330.329196 16.897876 BFGS: 13 17:47:34 -332.666991 16.566780 BFGS: 14 17:47:34 -334.955094 16.210883 BFGS: 15 17:47:34 -337.199066 15.834891 BFGS: 16 17:47:34 -339.399853 15.446861 BFGS: 17 17:47:34 -341.557083 15.044601 BFGS: 18 17:47:35 -343.671429 14.605679 BFGS: 19 17:47:35 -345.751535 14.146943 BFGS: 20 17:47:35 -347.794730 13.672944 BFGS: 21 17:47:35 -349.799060 13.169697 BFGS: 22 17:47:36 -351.771378 12.648388 BFGS: 23 17:47:36 -353.710810 12.102285 BFGS: 24 17:47:36 -355.621169 11.541210 BFGS: 25 17:47:37 -357.502830 10.952820 BFGS: 26 17:47:37 -359.362872 10.348574 BFGS: 27 17:47:37 -361.202746 9.721674 BFGS: 28 17:47:37 -363.028297 9.077081 BFGS: 29 17:47:37 -364.847130 8.419708 BFGS: 30 17:47:37 -366.667793 7.743142 BFGS: 31 17:47:37 -368.503246 7.057195 BFGS: 32 17:47:37 -370.371086 6.764399 BFGS: 33 17:47:37 -372.292466 6.398493 BFGS: 34 17:47:37 -374.287976 5.698203 BFGS: 35 17:47:37 -376.359137 4.450784 BFGS: 36 17:47:38 -378.366524 3.672902 BFGS: 37 17:47:38 -379.655001 2.754086 BFGS: 38 17:47:38 -379.892093 2.229026 BFGS: 39 17:47:38 -379.953585 1.530536 BFGS: 40 17:47:38 -379.969956 1.536935 BFGS: 41 17:47:38 -379.978333 1.632463 BFGS: 42 17:47:38 -379.981655 1.625264 BFGS: 43 17:47:38 -379.985271 1.584153 BFGS: 44 17:47:38 -379.988600 1.554331 BFGS: 45 17:47:38 -380.002595 1.428315 BFGS: 46 17:47:38 -380.029170 1.194331 BFGS: 47 17:47:38 -380.081939 1.146285 BFGS: 48 17:47:38 -380.142139 0.909348 BFGS: 49 17:47:38 -380.173749 0.349551 BFGS: 50 17:47:38 -380.179110 0.056909 BFGS: 51 17:47:38 -380.179429 0.008289 BFGS: 52 17:47:38 -380.179434 0.000560 BFGS: 53 17:47:38 -380.179434 0.000037 BFGS: 54 17:47:38 -380.179434 0.000004 BFGS: 55 17:47:38 -380.179434 0.000000 BFGS: 56 17:47:38 -380.179434 0.000000 BFGS: 57 17:47:39 -380.179434 0.000000 Minimization converged after 57 steps. Maximum force component: 2.834181185408318e-09 eV/Angstrom Maximum stress component: 5.19861668824759e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.69156025 0.69156025 0.69156025] [0.80843975 0.30843975 0.19156025] [0.30843975 0.19156025 0.80843975] [0.19156025 0.80843975 0.30843975] [0.06204521 0.06204521 0.06204521] [0.43795479 0.93795479 0.56204521] [0.93795479 0.56204521 0.43795479] [0.56204521 0.43795479 0.93795479] [0.12751956 0.19838374 0.45324566] [0.37248044 0.80161626 0.95324566] [0.87248044 0.69838374 0.04675434] [0.62751956 0.30161626 0.54675434] [0.45324566 0.12751956 0.19838374] [0.95324566 0.37248044 0.80161626] [0.04675434 0.87248044 0.69838374] [0.54675434 0.62751956 0.30161626] [0.19838374 0.45324566 0.12751956] [0.80161626 0.95324566 0.37248044] [0.69838374 0.04675434 0.87248044] [0.30161626 0.54675434 0.62751956]] cellpar = Cell([6.323637281666539, 6.323637281666539, 6.323637281666539]) forces = [[-1.67584104e-09 -1.67584104e-09 -1.67584104e-09] [ 1.67584104e-09 1.67584104e-09 -1.67584104e-09] [ 1.67584104e-09 -1.67584104e-09 1.67584104e-09] [-1.67584104e-09 1.67584104e-09 1.67584104e-09] [-2.83418119e-09 -2.83418119e-09 -2.83418119e-09] [ 2.83418119e-09 2.83418119e-09 -2.83418119e-09] [ 2.83418119e-09 -2.83418119e-09 2.83418119e-09] [-2.83418119e-09 2.83418119e-09 2.83418119e-09] [-2.02899934e-09 2.40438329e-09 -2.05482059e-09] [ 2.02899934e-09 -2.40438329e-09 -2.05482059e-09] [ 2.02899934e-09 2.40438329e-09 2.05482059e-09] [-2.02899934e-09 -2.40438329e-09 2.05482059e-09] [-2.05482059e-09 -2.02899934e-09 2.40438329e-09] [-2.05482059e-09 2.02899934e-09 -2.40438329e-09] [ 2.05482059e-09 2.02899934e-09 2.40438329e-09] [ 2.05482059e-09 -2.02899934e-09 -2.40438329e-09] [ 2.40438329e-09 -2.05482059e-09 -2.02899934e-09] [-2.40438329e-09 -2.05482059e-09 2.02899934e-09] [ 2.40438329e-09 2.05482059e-09 2.02899934e-09] [-2.40438329e-09 2.05482059e-09 -2.02899934e-09]] stress = [5.19861669e-11 5.19861669e-11 5.19861669e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.008971685415403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0