element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 14:55:57 -55.349383 0.1516 BFGS: 1 14:55:57 -55.351820 0.1511 BFGS: 2 14:55:57 -55.405363 0.1390 BFGS: 3 14:55:57 -55.455574 0.1291 BFGS: 4 14:55:57 -55.504265 0.1324 BFGS: 5 14:55:57 -55.552325 0.1594 BFGS: 6 14:55:57 -55.599951 0.1822 BFGS: 7 14:55:57 -55.646857 0.2005 BFGS: 8 14:55:57 -55.692392 0.2139 BFGS: 9 14:55:57 -55.735627 0.2223 BFGS: 10 14:55:57 -55.775445 0.2258 BFGS: 11 14:55:58 -55.810658 0.2245 BFGS: 12 14:55:58 -55.840179 0.2185 BFGS: 13 14:55:58 -55.863328 0.2081 BFGS: 14 14:55:59 -55.880541 0.1932 BFGS: 15 14:55:59 -55.895371 0.1718 BFGS: 16 14:55:59 -55.914755 0.1800 BFGS: 17 14:55:59 -55.954522 0.1876 BFGS: 18 14:55:59 -55.988404 0.1834 BFGS: 19 14:55:59 -55.998461 0.1746 BFGS: 20 14:55:59 -56.004325 0.1660 BFGS: 21 14:55:59 -56.014273 0.1512 BFGS: 22 14:55:59 -56.033873 0.1226 BFGS: 23 14:55:59 -56.050388 0.1020 BFGS: 24 14:55:59 -56.065150 0.0865 BFGS: 25 14:55:59 -56.079004 0.0737 BFGS: 26 14:55:59 -56.091970 0.0627 BFGS: 27 14:55:59 -56.103872 0.0529 BFGS: 28 14:55:59 -56.114482 0.0439 BFGS: 29 14:55:59 -56.123582 0.0356 BFGS: 30 14:55:59 -56.130993 0.0275 BFGS: 31 14:55:59 -56.136584 0.0197 BFGS: 32 14:55:59 -56.140267 0.0118 BFGS: 33 14:55:59 -56.141994 0.0037 BFGS: 34 14:55:59 -56.142135 0.0005 BFGS: 35 14:55:59 -56.142135 0.0002 BFGS: 36 14:55:59 -56.142135 0.0000 BFGS: 37 14:56:00 -56.142135 0.0000 BFGS: 38 14:56:00 -56.142135 0.0000 Minimization converged after 38 steps. Maximum force component: 3.73392896139867e-09 eV/Angstrom Maximum stress component: 2.6079318422962153e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.42290723e-01 1.42290723e-01 5.48968927e-01] [8.57709277e-01 8.57709277e-01 5.48968927e-01] [8.57709277e-01 1.42290723e-01 4.51031073e-01] [1.42290723e-01 8.57709277e-01 4.51031073e-01] [5.48968927e-01 1.42290723e-01 1.42290723e-01] [5.48968927e-01 8.57709277e-01 8.57709277e-01] [4.51031073e-01 8.57709277e-01 1.42290723e-01] [4.51031073e-01 1.42290723e-01 8.57709277e-01] [1.42290723e-01 5.48968927e-01 1.42290723e-01] [8.57709277e-01 5.48968927e-01 8.57709277e-01] [1.42290723e-01 4.51031073e-01 8.57709277e-01] [8.57709277e-01 4.51031073e-01 1.42290723e-01] [6.42290723e-01 6.42290723e-01 4.89689268e-02] [3.57709277e-01 3.57709277e-01 4.89689268e-02] [3.57709277e-01 6.42290723e-01 9.51031073e-01] [6.42290723e-01 3.57709277e-01 9.51031073e-01] [4.89689268e-02 6.42290723e-01 6.42290723e-01] [4.89689268e-02 3.57709277e-01 3.57709277e-01] [9.51031073e-01 3.57709277e-01 6.42290723e-01] [9.51031073e-01 6.42290723e-01 3.57709277e-01] [6.42290723e-01 4.89689268e-02 6.42290723e-01] [3.57709277e-01 4.89689268e-02 3.57709277e-01] [6.42290723e-01 9.51031073e-01 3.57709277e-01] [3.57709277e-01 9.51031073e-01 6.42290723e-01] [2.50000000e-01 5.00000000e-01 9.88754531e-17] [7.50000000e-01 5.00000000e-01 9.88754531e-17] [4.94377265e-17 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 2.47188633e-17 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88754531e-17] [5.00000000e-01 7.50000000e-01 9.88754531e-17] [2.50000000e-01 2.47188633e-17 5.00000000e-01] [7.50000000e-01 4.46185957e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [4.94377265e-17 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.632857726881957, -2.5171896561933795e-32, 4.761886623887622e-33], [1.4543342500895753e-32, 8.632857726881955, 7.270558575677491e-18], [-4.896980855966481e-33, 7.270558575677514e-18, 8.632857726881957]]) forces = [[ 3.73392896e-09 3.73392896e-09 2.12436917e-09] [-3.73392896e-09 -3.73392896e-09 2.12436917e-09] [-3.73392896e-09 3.73392896e-09 -2.12436917e-09] [ 3.73392896e-09 -3.73392896e-09 -2.12436917e-09] [ 2.12436917e-09 3.73392896e-09 3.73392896e-09] [ 2.12436917e-09 -3.73392896e-09 -3.73392896e-09] [-2.12436917e-09 -3.73392896e-09 3.73392896e-09] [-2.12436917e-09 3.73392896e-09 -3.73392896e-09] [ 3.73392896e-09 2.12436917e-09 3.73392896e-09] [-3.73392896e-09 2.12436917e-09 -3.73392896e-09] [ 3.73392896e-09 -2.12436917e-09 -3.73392896e-09] [-3.73392896e-09 -2.12436917e-09 3.73392896e-09] [ 3.73392896e-09 3.73392896e-09 2.12436917e-09] [-3.73392896e-09 -3.73392896e-09 2.12436917e-09] [-3.73392896e-09 3.73392896e-09 -2.12436917e-09] [ 3.73392896e-09 -3.73392896e-09 -2.12436917e-09] [ 2.12436917e-09 3.73392896e-09 3.73392896e-09] [ 2.12436917e-09 -3.73392896e-09 -3.73392896e-09] [-2.12436917e-09 -3.73392896e-09 3.73392896e-09] [-2.12436917e-09 3.73392896e-09 -3.73392896e-09] [ 3.73392896e-09 2.12436917e-09 3.73392896e-09] [-3.73392896e-09 2.12436917e-09 -3.73392896e-09] [ 3.73392896e-09 -2.12436917e-09 -3.73392896e-09] [-3.73392896e-09 -2.12436917e-09 3.73392896e-09] [-2.03949025e-31 5.94679528e-64 -1.12498336e-64] [ 2.12816374e-31 1.41877583e-31 1.19488738e-49] [ 5.57749983e-64 3.28091910e-31 -8.86734891e-33] [ 1.77346978e-32 -3.54693956e-32 -1.77346978e-32] [ 4.43367445e-33 -3.54693956e-32 1.77346978e-32] [-4.02399662e-65 5.97443690e-50 7.09387913e-32] [ 1.77346978e-32 -8.86734891e-32 -7.46804612e-50] [-1.06856230e-64 -7.53724657e-32 -3.54693956e-32] [-1.41877583e-31 3.54693956e-32 2.98721845e-50] [ 4.25632748e-31 7.46804612e-51 8.86734891e-33] [ 2.81679763e-64 -4.18210583e-49 -4.96571539e-31] [-3.54693956e-32 -1.41877583e-31 3.54693956e-31]] stress = [-2.60793184e-10 -2.60793184e-10 -2.60793184e-10 -1.76108997e-27 -3.66454753e-59 -8.42915020e-59] energy per atom = -1.5595037593881689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0