element(s): ['Nb', 'Ni'] AFLOW prototype label: AB2_hP24_194_ef_fgh Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8195', '3.260276', '0.094640355', '0.34331428', '0.62535379', '0.83455024'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.09464035] [0.33333333 0.66666667 0.34331428] [0.33333333 0.66666667 0.62535379] [0.5 0. 0. ] [0.83455024 0.66910048 0.25 ]] spacegroup = 194 cell = [[4.8195, 0, 0], [-2.40975, 4.1738094335391, 0], [0, 0, 15.7129]] ========================================= Step Time Energy fmax BFGS: 0 13:12:16 -630.660721 17.548815 BFGS: 1 13:12:16 -633.299749 16.323932 BFGS: 2 13:12:16 -635.504305 14.068137 BFGS: 3 13:12:17 -637.288347 13.426462 BFGS: 4 13:12:17 -638.915475 10.858380 BFGS: 5 13:12:17 -640.359482 9.195636 BFGS: 6 13:12:17 -641.489089 7.492612 BFGS: 7 13:12:17 -642.385692 5.880904 BFGS: 8 13:12:17 -643.066794 4.346848 BFGS: 9 13:12:17 -643.537736 2.898348 BFGS: 10 13:12:17 -643.821243 1.512849 BFGS: 11 13:12:17 -643.921870 0.180650 BFGS: 12 13:12:17 -643.922703 0.055678 BFGS: 13 13:12:17 -643.922778 0.039958 BFGS: 14 13:12:17 -643.922928 0.026356 BFGS: 15 13:12:17 -643.923001 0.021958 BFGS: 16 13:12:17 -643.923010 0.007189 BFGS: 17 13:12:17 -643.923011 0.001066 BFGS: 18 13:12:17 -643.923011 0.000135 BFGS: 19 13:12:17 -643.923011 0.000014 BFGS: 20 13:12:17 -643.923011 0.000001 BFGS: 21 13:12:17 -643.923011 0.000000 BFGS: 22 13:12:17 -643.923011 0.000000 Minimization converged after 22 steps. Maximum force component: 5.209506274563123e-09 eV/Angstrom Maximum stress component: 1.9920579161192494e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[4.18864362e-34 0.00000000e+00 9.37519943e-02] [0.00000000e+00 3.41238204e-34 5.93751994e-01] [0.00000000e+00 2.97683650e-34 9.06248006e-01] [2.72679427e-34 0.00000000e+00 4.06248006e-01] [3.33333333e-01 6.66666667e-01 3.43746500e-01] [6.66666667e-01 3.33333333e-01 8.43746500e-01] [6.66666667e-01 3.33333333e-01 6.56253500e-01] [3.33333333e-01 6.66666667e-01 1.56253500e-01] [3.33333333e-01 6.66666667e-01 6.24982331e-01] [6.66666667e-01 3.33333333e-01 1.24982331e-01] [6.66666667e-01 3.33333333e-01 3.75017669e-01] [3.33333333e-01 6.66666667e-01 8.75017669e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.33324646e-01 6.66649292e-01 2.50000000e-01] [3.33350708e-01 1.66675354e-01 2.50000000e-01] [8.33324646e-01 1.66675354e-01 2.50000000e-01] [1.66675354e-01 3.33350708e-01 7.50000000e-01] [6.66649292e-01 8.33324646e-01 7.50000000e-01] [1.66675354e-01 8.33324646e-01 7.50000000e-01]] cellpar = Cell([[4.923266841731618, -6.734409995629971e-18, 2.8667690169568444e-36], [-2.461633420865809, 4.2636741545491645, 4.9374728023534e-36], [1.6315386616303926e-36, 6.554828548093165e-35, 16.080320839172373]]) forces = [[-1.29459091e-30 1.43787490e-44 3.52696366e-09] [-4.85471592e-30 2.80287154e-30 3.52696366e-09] [-3.88377274e-30 4.48459447e-30 -3.52696366e-09] [-6.47295456e-31 1.12114862e-30 -3.52696366e-09] [-3.88377274e-30 2.24229724e-30 5.20950627e-09] [ 6.47295456e-31 -3.36344585e-30 5.20950627e-09] [ 2.58918182e-30 -2.12390760e-44 -5.20950627e-09] [-3.23647728e-30 3.36344585e-30 -5.20950627e-09] [-6.47295456e-31 5.60574309e-31 -7.01558185e-10] [ 3.33761720e-31 -1.13866656e-30 -7.01558185e-10] [ 3.23647728e-31 5.60574309e-31 7.01558185e-10] [-1.29459091e-30 2.86153568e-45 7.01558185e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.19681199e-26 -8.10528894e-10 -7.59786819e-31] [ 7.01938613e-10 4.05264447e-10 -4.95513143e-32] [-7.01938613e-10 4.05264447e-10 -3.96410514e-31] [-3.19681199e-26 8.10528894e-10 1.21110660e-45] [-7.01938613e-10 -4.05264447e-10 -1.01428513e-45] [ 7.01938613e-10 -4.05264447e-10 -1.96821472e-46]] stress = [ 1.99205792e-10 1.99205792e-10 -1.72659223e-10 -2.30118594e-32 1.32859032e-32 -1.07762797e-25] energy per atom = -26.830125457611164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0