element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP24_51_afj_cf2ij Parameter names: ['a', 'b/a', 'c/a', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3621', '0.24056814', '0.33424194', '0.20782942', '0.73012655', '0.84403786', '0.051512221', '0.83236812', '0.55590079', '0.90774611', '0.31354974', '0.93170079', '0.7991004'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.5 0.20782942] [0.90774611 0.5 0.31354974] [0. 0. 0.5 ] [0.25 0.5 0.73012655] [0.84403786 0. 0.05151222] [0.83236812 0. 0.55590079] [0.93170079 0.5 0.7991004 ]] spacegroup = 51 cell = [[16.3621, 0, 0], [0, 3.9362, 0], [0, 0, 5.4689]] ========================================= Step Time Energy fmax BFGS: 0 14:33:36 -512.435245 20.985182 BFGS: 1 14:33:37 -515.936187 20.800233 BFGS: 2 14:33:37 -519.322521 20.600547 BFGS: 3 14:33:37 -522.658672 20.371075 BFGS: 4 14:33:37 -525.965482 20.113245 BFGS: 5 14:33:38 -529.224708 19.841727 BFGS: 6 14:33:38 -532.408886 19.542625 BFGS: 7 14:33:38 -535.521796 19.221394 BFGS: 8 14:33:39 -538.560939 18.879764 BFGS: 9 14:33:40 -541.522134 18.512743 BFGS: 10 14:33:41 -544.412129 18.108977 BFGS: 11 14:33:41 -547.219642 17.697229 BFGS: 12 14:33:42 -549.954975 17.238789 BFGS: 13 14:33:42 -552.607688 16.780469 BFGS: 14 14:33:43 -555.188710 16.256810 BFGS: 15 14:33:43 -557.684682 15.720067 BFGS: 16 14:33:43 -560.095680 15.130486 BFGS: 17 14:33:44 -562.401925 14.522622 BFGS: 18 14:33:44 -564.588725 13.867762 BFGS: 19 14:33:44 -566.653940 13.195555 BFGS: 20 14:33:45 -568.594934 12.480945 BFGS: 21 14:33:45 -570.415009 11.751567 BFGS: 22 14:33:46 -572.109182 10.967104 BFGS: 23 14:33:46 -573.673041 10.145736 BFGS: 24 14:33:46 -575.100457 9.284864 BFGS: 25 14:33:47 -576.385666 8.388375 BFGS: 26 14:33:47 -577.528453 7.461825 BFGS: 27 14:33:47 -578.521113 6.509017 BFGS: 28 14:33:47 -579.372675 5.565901 BFGS: 29 14:33:48 -580.071572 4.552609 BFGS: 30 14:33:48 -580.619435 3.545552 BFGS: 31 14:33:49 -581.012568 2.479647 BFGS: 32 14:33:49 -581.258476 1.432145 BFGS: 33 14:33:50 -581.363445 0.602353 BFGS: 34 14:33:51 -581.375302 0.400535 BFGS: 35 14:33:51 -581.381348 0.380999 BFGS: 36 14:33:52 -581.394693 0.376904 BFGS: 37 14:33:52 -581.405622 0.308735 BFGS: 38 14:33:53 -581.407759 0.198521 BFGS: 39 14:33:53 -581.408409 0.097989 BFGS: 40 14:33:54 -581.408703 0.065945 BFGS: 41 14:33:54 -581.409101 0.050164 BFGS: 42 14:33:55 -581.409281 0.028803 BFGS: 43 14:33:55 -581.409305 0.020042 BFGS: 44 14:33:55 -581.409321 0.013079 BFGS: 45 14:33:56 -581.409332 0.009438 BFGS: 46 14:33:56 -581.409336 0.005065 BFGS: 47 14:33:57 -581.409336 0.000804 BFGS: 48 14:33:57 -581.409336 0.000387 BFGS: 49 14:33:57 -581.409336 0.000015 BFGS: 50 14:33:57 -581.409336 0.000001 BFGS: 51 14:33:58 -581.409336 0.000000 BFGS: 52 14:33:58 -581.409336 0.000000 Minimization converged after 52 steps. Maximum force component: 5.723697235036918e-09 eV/Angstrom Maximum stress component: 1.512965247127721e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 2.21348433e-01] [7.50000000e-01 5.00000000e-01 7.78651567e-01] [9.16204567e-01 5.00000000e-01 2.69945640e-01] [5.83795433e-01 5.00000000e-01 2.69945640e-01] [8.37954329e-02 5.00000000e-01 7.30054360e-01] [4.16204567e-01 5.00000000e-01 7.30054360e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 5.00000000e-01 7.24504112e-01] [7.50000000e-01 5.00000000e-01 2.75495888e-01] [8.36132885e-01 0.00000000e+00 2.75053987e-02] [6.63867115e-01 5.62400614e-36 2.75053987e-02] [1.63867115e-01 2.94124813e-35 9.72494601e-01] [3.36132885e-01 0.00000000e+00 9.72494601e-01] [8.33604325e-01 2.27660048e-35 5.29283988e-01] [6.66395675e-01 0.00000000e+00 5.29283988e-01] [1.66395675e-01 3.45301824e-37 4.70716012e-01] [3.33604325e-01 0.00000000e+00 4.70716012e-01] [9.21418815e-01 5.00000000e-01 7.76132751e-01] [5.78581185e-01 5.00000000e-01 7.76132751e-01] [7.85811849e-02 5.00000000e-01 2.23867249e-01] [4.21418815e-01 5.00000000e-01 2.23867249e-01]] cellpar = Cell([[15.359973430165978, -1.0369719882991401e-35, 0.0], [-1.3417161607995554e-36, 3.657138333131351, 0.0], [0.0, 0.0, 5.1290611768477925]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -8.11312942e-10] [ 0.00000000e+00 0.00000000e+00 8.11312942e-10] [ 8.35252396e-11 -7.21243364e-31 -2.33412124e-09] [-8.35252396e-11 7.21243364e-31 -2.33412124e-09] [-8.35252396e-11 3.60621682e-31 2.33412124e-09] [ 8.35252396e-11 -5.63889867e-47 2.33412124e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.02922064e-30 2.04506665e-66 -1.82785531e-09] [ 0.00000000e+00 0.00000000e+00 1.82785531e-09] [ 1.96110104e-09 7.21243364e-31 5.72369724e-09] [-1.96110104e-09 1.32396508e-45 5.72369724e-09] [-1.96110104e-09 1.32396508e-45 -5.72369724e-09] [ 1.96110104e-09 -7.21243364e-31 -5.72369724e-09] [-1.98146220e-09 -1.80310841e-31 -5.18659130e-09] [ 1.98146220e-09 -1.33771117e-45 -5.18659130e-09] [ 1.98146220e-09 -1.33771117e-45 5.18659130e-09] [-1.98146220e-09 7.21243364e-31 5.18659130e-09] [-2.87300543e-09 1.93960372e-45 5.02248088e-11] [ 2.87300543e-09 7.21243364e-31 5.02248088e-11] [ 2.87300543e-09 -3.60621682e-31 -5.02248088e-11] [-2.87300543e-09 1.93960372e-45 -5.02248088e-11]] stress = [-1.51296525e-10 -1.01529560e-10 -1.10926480e-10 0.00000000e+00 0.00000000e+00 1.40432808e-32] energy per atom = -24.22538901824112 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0