element(s): ['Al', 'Pt'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4265', '1.9859209', '0.73459873', '0.92081273', '0.77049895', '0.67210799', '0.858283', '0.70178863', '0.60629175'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.67210799 0.858283 0.5 ] [0. 0.5 0. ] [0.92081273 0.77049895 0. ] [0.70178863 0.60629175 0.5 ]] spacegroup = 55 cell = [[5.4265, 0, 0], [0, 10.7766, 0], [0, 0, 3.9863]] ========================================= Step Time Energy fmax BFGS: 0 02:02:36 -336.224732 20.7865 BFGS: 1 02:02:36 -339.787660 20.8443 BFGS: 2 02:02:36 -342.979484 20.6676 BFGS: 3 02:02:36 -346.031882 20.4172 BFGS: 4 02:02:36 -348.990145 20.1056 BFGS: 5 02:02:36 -351.875548 19.7514 BFGS: 6 02:02:36 -354.691817 19.3377 BFGS: 7 02:02:36 -357.445889 18.8678 BFGS: 8 02:02:36 -360.133208 18.3384 BFGS: 9 02:02:36 -362.752335 17.7335 BFGS: 10 02:02:36 -365.303299 17.0634 BFGS: 11 02:02:36 -367.778937 16.2992 BFGS: 12 02:02:36 -370.175342 15.4497 BFGS: 13 02:02:36 -372.482343 14.4973 BFGS: 14 02:02:36 -374.688839 13.4346 BFGS: 15 02:02:36 -376.744270 12.2729 BFGS: 16 02:02:36 -378.630465 11.0196 BFGS: 17 02:02:36 -380.336103 9.6409 BFGS: 18 02:02:36 -381.772868 8.4816 BFGS: 19 02:02:36 -382.938806 7.3505 BFGS: 20 02:02:36 -383.864449 6.1907 BFGS: 21 02:02:36 -384.568426 5.0122 BFGS: 22 02:02:36 -385.075000 3.8329 BFGS: 23 02:02:36 -385.408558 2.6592 BFGS: 24 02:02:36 -385.599030 1.5502 BFGS: 25 02:02:36 -385.672016 0.9950 BFGS: 26 02:02:36 -385.672048 1.4337 BFGS: 27 02:02:36 -385.715275 0.9019 BFGS: 28 02:02:36 -385.734664 0.6253 BFGS: 29 02:02:36 -385.760925 0.8433 BFGS: 30 02:02:36 -385.768355 0.5501 BFGS: 31 02:02:36 -385.773531 0.1021 BFGS: 32 02:02:36 -385.773698 0.0536 BFGS: 33 02:02:36 -385.773777 0.0096 BFGS: 34 02:02:36 -385.773782 0.0089 BFGS: 35 02:02:36 -385.773788 0.0023 BFGS: 36 02:02:36 -385.773788 0.0006 BFGS: 37 02:02:36 -385.773788 0.0003 BFGS: 38 02:02:36 -385.773788 0.0002 BFGS: 39 02:02:36 -385.773788 0.0000 BFGS: 40 02:02:36 -385.773788 0.0000 BFGS: 41 02:02:36 -385.773788 0.0000 BFGS: 42 02:02:36 -385.773788 0.0000 BFGS: 43 02:02:36 -385.773788 0.0000 BFGS: 44 02:02:36 -385.773788 0.0000 Minimization converged after 44 steps. Maximum force component: 2.8694495307407188e-09 eV/Angstrom Maximum stress component: 6.56414994312725e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.24008595e-01 8.71605353e-01 5.00000000e-01] [2.75991405e-01 1.28394647e-01 5.00000000e-01] [7.75991405e-01 3.71605353e-01 5.00000000e-01] [2.24008595e-01 6.28394647e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.64331306e-52 0.00000000e+00] [9.65457284e-01 7.55431665e-01 4.20804048e-36] [3.45427164e-02 2.44568335e-01 1.07516264e-36] [5.34542716e-01 2.55431665e-01 2.78926105e-36] [4.65457284e-01 7.44568335e-01 0.00000000e+00] [7.22164390e-01 6.17744876e-01 5.00000000e-01] [2.77835610e-01 3.82255124e-01 5.00000000e-01] [7.77835610e-01 1.17744876e-01 5.00000000e-01] [2.22164390e-01 8.82255124e-01 5.00000000e-01]] cellpar = Cell([[5.085236593243601, -1.1314701725660271e-35, 0.0], [4.030688346384184e-36, 10.111419469865279, 0.0], [0.0, 0.0, 3.681340625204726]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.66199986e-10 1.86498754e-10 0.00000000e+00] [-1.66199986e-10 -1.86498754e-10 0.00000000e+00] [-1.66199986e-10 1.86498754e-10 0.00000000e+00] [ 1.66199986e-10 -1.86498754e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.20074418e-09 -1.12503620e-09 0.00000000e+00] [ 1.20074418e-09 1.12503620e-09 0.00000000e+00] [ 1.20074418e-09 -1.12503620e-09 0.00000000e+00] [-1.20074418e-09 1.12503620e-09 0.00000000e+00] [ 1.46476128e-09 2.86944953e-09 0.00000000e+00] [-1.46476128e-09 -2.86944953e-09 0.00000000e+00] [-1.46476128e-09 2.86944953e-09 0.00000000e+00] [ 1.46476128e-09 -2.86944953e-09 0.00000000e+00]] stress = [ 6.56414994e-11 4.95840737e-11 -6.06906803e-12 0.00000000e+00 0.00000000e+00 5.19803076e-47] energy per atom = -24.110861754099496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0