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 09:20:22 -298.025873 18.7598 BFGS: 1 09:20:22 -300.922845 18.7685 BFGS: 2 09:20:22 -303.821989 18.7523 BFGS: 3 09:20:22 -306.714685 18.7169 BFGS: 4 09:20:22 -309.579255 18.6342 BFGS: 5 09:20:22 -312.381377 18.5059 BFGS: 6 09:20:22 -315.154000 18.3858 BFGS: 7 09:20:22 -317.848072 18.2068 BFGS: 8 09:20:22 -320.456844 17.9834 BFGS: 9 09:20:22 -323.013905 17.7643 BFGS: 10 09:20:22 -325.502213 17.4977 BFGS: 11 09:20:22 -327.945304 17.2131 BFGS: 12 09:20:22 -330.329196 16.8979 BFGS: 13 09:20:22 -332.666991 16.5668 BFGS: 14 09:20:22 -334.955094 16.2109 BFGS: 15 09:20:22 -337.199066 15.8349 BFGS: 16 09:20:22 -339.399853 15.4469 BFGS: 17 09:20:22 -341.557083 15.0446 BFGS: 18 09:20:22 -343.671429 14.6057 BFGS: 19 09:20:22 -345.751535 14.1469 BFGS: 20 09:20:22 -347.794730 13.6729 BFGS: 21 09:20:22 -349.799060 13.1697 BFGS: 22 09:20:22 -351.771378 12.6484 BFGS: 23 09:20:22 -353.710810 12.1023 BFGS: 24 09:20:22 -355.621169 11.5412 BFGS: 25 09:20:22 -357.502830 10.9528 BFGS: 26 09:20:22 -359.362872 10.3486 BFGS: 27 09:20:22 -361.202746 9.7217 BFGS: 28 09:20:22 -363.028297 9.0771 BFGS: 29 09:20:22 -364.847130 8.4197 BFGS: 30 09:20:22 -366.667793 7.7431 BFGS: 31 09:20:22 -368.503246 7.0572 BFGS: 32 09:20:22 -370.371086 6.7644 BFGS: 33 09:20:22 -372.292466 6.3985 BFGS: 34 09:20:22 -374.287976 5.6982 BFGS: 35 09:20:22 -376.359137 4.4508 BFGS: 36 09:20:22 -378.366524 3.6729 BFGS: 37 09:20:22 -379.655001 2.7541 BFGS: 38 09:20:23 -379.892093 2.2290 BFGS: 39 09:20:23 -379.953585 1.5305 BFGS: 40 09:20:23 -379.969956 1.5369 BFGS: 41 09:20:23 -379.978333 1.6325 BFGS: 42 09:20:23 -379.981655 1.6253 BFGS: 43 09:20:23 -379.985271 1.5842 BFGS: 44 09:20:23 -379.988600 1.5543 BFGS: 45 09:20:23 -380.002595 1.4283 BFGS: 46 09:20:23 -380.029170 1.1943 BFGS: 47 09:20:23 -380.081939 1.1463 BFGS: 48 09:20:23 -380.142139 0.9093 BFGS: 49 09:20:23 -380.173749 0.3496 BFGS: 50 09:20:23 -380.179110 0.0569 BFGS: 51 09:20:23 -380.179429 0.0083 BFGS: 52 09:20:23 -380.179434 0.0006 BFGS: 53 09:20:23 -380.179434 0.0000 BFGS: 54 09:20:23 -380.179434 0.0000 BFGS: 55 09:20:23 -380.179434 0.0000 BFGS: 56 09:20:24 -380.179434 0.0000 BFGS: 57 09:20:24 -380.179434 0.0000 Minimization converged after 57 steps. Maximum force component: 2.8340483579931633e-09 eV/Angstrom Maximum stress component: 5.197680483733703e-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([6.323637281666537, 6.323637281666537, 6.323637281666537]) forces = [[-1.67586447e-09 -1.67586447e-09 -1.67586447e-09] [ 1.67586447e-09 1.67586447e-09 -1.67586447e-09] [ 1.67586447e-09 -1.67586447e-09 1.67586447e-09] [-1.67586447e-09 1.67586447e-09 1.67586447e-09] [-2.83404836e-09 -2.83404836e-09 -2.83404836e-09] [ 2.83404836e-09 2.83404836e-09 -2.83404836e-09] [ 2.83404836e-09 -2.83404836e-09 2.83404836e-09] [-2.83404836e-09 2.83404836e-09 2.83404836e-09] [-2.02893541e-09 2.40429917e-09 -2.05491695e-09] [ 2.02893541e-09 -2.40429917e-09 -2.05491695e-09] [ 2.02893541e-09 2.40429917e-09 2.05491695e-09] [-2.02893541e-09 -2.40429917e-09 2.05491695e-09] [-2.05491695e-09 -2.02893541e-09 2.40429917e-09] [-2.05491695e-09 2.02893541e-09 -2.40429917e-09] [ 2.05491695e-09 2.02893541e-09 2.40429917e-09] [ 2.05491695e-09 -2.02893541e-09 -2.40429917e-09] [ 2.40429917e-09 -2.05491695e-09 -2.02893541e-09] [-2.40429917e-09 -2.05491695e-09 2.02893541e-09] [ 2.40429917e-09 2.05491695e-09 2.02893541e-09] [-2.40429917e-09 2.05491695e-09 -2.02893541e-09]] stress = [5.19768048e-11 5.19768048e-11 5.19768048e-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