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 12:25:58 -336.224732 20.786545 BFGS: 1 12:25:58 -339.787660 20.844288 BFGS: 2 12:25:58 -342.979484 20.667573 BFGS: 3 12:25:58 -346.031882 20.417212 BFGS: 4 12:25:59 -348.990145 20.105643 BFGS: 5 12:25:59 -351.875548 19.751436 BFGS: 6 12:25:59 -354.691817 19.337729 BFGS: 7 12:26:00 -357.445889 18.867757 BFGS: 8 12:26:00 -360.133208 18.338445 BFGS: 9 12:26:00 -362.752335 17.733517 BFGS: 10 12:26:01 -365.303299 17.063438 BFGS: 11 12:26:01 -367.778937 16.299200 BFGS: 12 12:26:01 -370.175342 15.449719 BFGS: 13 12:26:02 -372.482343 14.497271 BFGS: 14 12:26:02 -374.688839 13.434627 BFGS: 15 12:26:02 -376.744270 12.272944 BFGS: 16 12:26:02 -378.630465 11.019617 BFGS: 17 12:26:03 -380.336103 9.640903 BFGS: 18 12:26:03 -381.772868 8.481568 BFGS: 19 12:26:03 -382.938806 7.350484 BFGS: 20 12:26:04 -383.864449 6.190651 BFGS: 21 12:26:04 -384.568426 5.012235 BFGS: 22 12:26:04 -385.075000 3.832869 BFGS: 23 12:26:05 -385.408558 2.659250 BFGS: 24 12:26:05 -385.599030 1.550186 BFGS: 25 12:26:05 -385.672016 0.994982 BFGS: 26 12:26:06 -385.672048 1.433732 BFGS: 27 12:26:06 -385.715275 0.901931 BFGS: 28 12:26:06 -385.734664 0.625285 BFGS: 29 12:26:07 -385.760925 0.843339 BFGS: 30 12:26:07 -385.768355 0.550134 BFGS: 31 12:26:07 -385.773531 0.102133 BFGS: 32 12:26:08 -385.773698 0.053610 BFGS: 33 12:26:08 -385.773777 0.009575 BFGS: 34 12:26:09 -385.773782 0.008947 BFGS: 35 12:26:09 -385.773788 0.002318 BFGS: 36 12:26:09 -385.773788 0.000637 BFGS: 37 12:26:10 -385.773788 0.000266 BFGS: 38 12:26:10 -385.773788 0.000179 BFGS: 39 12:26:10 -385.773788 0.000039 BFGS: 40 12:26:11 -385.773788 0.000007 BFGS: 41 12:26:11 -385.773788 0.000000 BFGS: 42 12:26:11 -385.773788 0.000000 BFGS: 43 12:26:12 -385.773788 0.000000 BFGS: 44 12:26:12 -385.773788 0.000000 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