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 13:40:12 -512.435245 20.9852 BFGS: 1 13:40:12 -515.936187 20.8002 BFGS: 2 13:40:12 -519.322521 20.6005 BFGS: 3 13:40:12 -522.658672 20.3711 BFGS: 4 13:40:12 -525.965482 20.1132 BFGS: 5 13:40:12 -529.224708 19.8417 BFGS: 6 13:40:12 -532.408886 19.5426 BFGS: 7 13:40:13 -535.521796 19.2214 BFGS: 8 13:40:13 -538.560939 18.8798 BFGS: 9 13:40:13 -541.522134 18.5127 BFGS: 10 13:40:13 -544.412129 18.1090 BFGS: 11 13:40:13 -547.219642 17.6972 BFGS: 12 13:40:13 -549.954975 17.2388 BFGS: 13 13:40:13 -552.607688 16.7805 BFGS: 14 13:40:13 -555.188710 16.2568 BFGS: 15 13:40:13 -557.684682 15.7201 BFGS: 16 13:40:13 -560.095680 15.1305 BFGS: 17 13:40:13 -562.401925 14.5226 BFGS: 18 13:40:13 -564.588725 13.8678 BFGS: 19 13:40:13 -566.653940 13.1956 BFGS: 20 13:40:13 -568.594934 12.4809 BFGS: 21 13:40:13 -570.415009 11.7516 BFGS: 22 13:40:13 -572.109182 10.9671 BFGS: 23 13:40:13 -573.673041 10.1457 BFGS: 24 13:40:13 -575.100457 9.2849 BFGS: 25 13:40:13 -576.385666 8.3884 BFGS: 26 13:40:13 -577.528453 7.4618 BFGS: 27 13:40:13 -578.521113 6.5090 BFGS: 28 13:40:14 -579.372675 5.5659 BFGS: 29 13:40:14 -580.071572 4.5526 BFGS: 30 13:40:14 -580.619435 3.5456 BFGS: 31 13:40:14 -581.012568 2.4796 BFGS: 32 13:40:14 -581.258476 1.4321 BFGS: 33 13:40:14 -581.363445 0.6024 BFGS: 34 13:40:14 -581.375302 0.4005 BFGS: 35 13:40:14 -581.381348 0.3810 BFGS: 36 13:40:14 -581.394693 0.3769 BFGS: 37 13:40:14 -581.405622 0.3087 BFGS: 38 13:40:14 -581.407759 0.1985 BFGS: 39 13:40:14 -581.408409 0.0980 BFGS: 40 13:40:14 -581.408703 0.0659 BFGS: 41 13:40:14 -581.409101 0.0502 BFGS: 42 13:40:15 -581.409281 0.0288 BFGS: 43 13:40:15 -581.409305 0.0200 BFGS: 44 13:40:15 -581.409321 0.0131 BFGS: 45 13:40:15 -581.409332 0.0094 BFGS: 46 13:40:15 -581.409336 0.0051 BFGS: 47 13:40:15 -581.409336 0.0008 BFGS: 48 13:40:15 -581.409336 0.0004 BFGS: 49 13:40:15 -581.409336 0.0000 BFGS: 50 13:40:15 -581.409336 0.0000 BFGS: 51 13:40:15 -581.409336 0.0000 BFGS: 52 13:40:15 -581.409336 0.0000 Minimization converged after 52 steps. Maximum force component: 5.723741006406368e-09 eV/Angstrom Maximum stress component: 1.5129899089244186e-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 2.81968032e-35 2.75053987e-02] [6.63867115e-01 1.11142990e-35 2.75053987e-02] [1.63867115e-01 0.00000000e+00 9.72494601e-01] [3.36132885e-01 5.04639954e-35 9.72494601e-01] [8.33604325e-01 5.59534212e-36 5.29283988e-01] [6.66395675e-01 5.13688735e-36 5.29283988e-01] [1.66395675e-01 0.00000000e+00 4.70716012e-01] [3.33604325e-01 2.37739356e-36 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, 2.6331052541792106e-35, 0.0], [-4.932983955445583e-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] [-1.51461032e-30 -2.59644224e-66 -8.11361711e-10] [ 1.51461032e-30 2.59644224e-66 8.11361711e-10] [ 8.33631583e-11 1.42906478e-46 -2.33412889e-09] [-8.33631583e-11 -1.42906478e-46 -2.33412889e-09] [-8.33631583e-11 -1.42906478e-46 2.33412889e-09] [ 8.33631583e-11 1.42906478e-46 2.33412889e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.05844127e-30 -1.03857690e-65 -1.82785909e-09] [ 9.08766191e-30 1.55786535e-65 1.82785909e-09] [ 1.96126332e-09 3.36212349e-45 5.72374101e-09] [-1.96126332e-09 -3.36212349e-45 5.72374101e-09] [-1.96126332e-09 -3.36212349e-45 -5.72374101e-09] [ 1.96126332e-09 3.36212349e-45 -5.72374101e-09] [-1.98117167e-09 7.21243364e-31 -5.18665905e-09] [ 1.98117167e-09 1.44248673e-30 -5.18665905e-09] [ 1.98117167e-09 1.44248673e-30 5.18665905e-09] [-1.98117167e-09 -1.44248673e-30 5.18665905e-09] [-2.87313564e-09 1.44248673e-30 5.02185148e-11] [ 2.87313564e-09 4.92531357e-45 5.02185148e-11] [ 2.87313564e-09 -1.44248673e-30 -5.02185148e-11] [-2.87313564e-09 -4.92531357e-45 -5.02185148e-11]] stress = [-1.51298991e-10 -1.01532302e-10 -1.10928213e-10 0.00000000e+00 0.00000000e+00 -3.51082021e-33] energy per atom = -24.225389018241128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0