element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 16:08:03 -316.614977 0.856575 BFGS: 1 16:08:03 -316.866541 0.667667 BFGS: 2 16:08:03 -317.156792 0.684980 BFGS: 3 16:08:04 -317.338589 0.693866 BFGS: 4 16:08:04 -317.498495 0.395162 BFGS: 5 16:08:04 -317.565208 0.454404 BFGS: 6 16:08:04 -317.629287 0.442727 BFGS: 7 16:08:04 -317.684571 0.308995 BFGS: 8 16:08:05 -317.718851 0.192546 BFGS: 9 16:08:05 -317.731504 0.189183 BFGS: 10 16:08:05 -317.739343 0.208115 BFGS: 11 16:08:05 -317.752991 0.215694 BFGS: 12 16:08:05 -317.773133 0.255574 BFGS: 13 16:08:05 -317.790053 0.182426 BFGS: 14 16:08:05 -317.797334 0.125531 BFGS: 15 16:08:05 -317.800218 0.124554 BFGS: 16 16:08:06 -317.803617 0.121301 BFGS: 17 16:08:06 -317.810355 0.161079 BFGS: 18 16:08:06 -317.820101 0.188320 BFGS: 19 16:08:06 -317.828670 0.128675 BFGS: 20 16:08:06 -317.831969 0.064448 BFGS: 21 16:08:06 -317.832678 0.062773 BFGS: 22 16:08:07 -317.833254 0.061052 BFGS: 23 16:08:08 -317.834514 0.056113 BFGS: 24 16:08:08 -317.836267 0.068066 BFGS: 25 16:08:09 -317.837779 0.047289 BFGS: 26 16:08:10 -317.838313 0.019288 BFGS: 27 16:08:11 -317.838386 0.018998 BFGS: 28 16:08:11 -317.838407 0.019419 BFGS: 29 16:08:11 -317.838462 0.020211 BFGS: 30 16:08:12 -317.838588 0.021575 BFGS: 31 16:08:12 -317.838901 0.026465 BFGS: 32 16:08:13 -317.839543 0.037766 BFGS: 33 16:08:13 -317.840456 0.040141 BFGS: 34 16:08:14 -317.841251 0.028590 BFGS: 35 16:08:14 -317.841626 0.008626 BFGS: 36 16:08:15 -317.841667 0.001379 BFGS: 37 16:08:15 -317.841670 0.000379 BFGS: 38 16:08:16 -317.841670 0.000393 BFGS: 39 16:08:16 -317.841670 0.000392 BFGS: 40 16:08:17 -317.841670 0.000382 BFGS: 41 16:08:17 -317.841670 0.000361 BFGS: 42 16:08:17 -317.841670 0.000310 BFGS: 43 16:08:18 -317.841670 0.000423 BFGS: 44 16:08:18 -317.841671 0.000399 BFGS: 45 16:08:18 -317.841671 0.000201 BFGS: 46 16:08:19 -317.841671 0.000040 BFGS: 47 16:08:19 -317.841671 0.000003 BFGS: 48 16:08:20 -317.841671 0.000000 BFGS: 49 16:08:20 -317.841671 0.000000 BFGS: 50 16:08:20 -317.841671 0.000000 Minimization converged after 50 steps. Maximum force component: 1.7290475003367905e-09 eV/Angstrom Maximum stress component: 2.528749487026796e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.03147449e-35] [7.92771745e-01 8.58840431e-17 2.18905976e-36] [2.07228255e-01 5.00000000e-01 5.00000000e-01] [2.92771745e-01 5.00000000e-01 2.13939685e-36] [7.07228255e-01 8.58840431e-17 5.00000000e-01] [2.07228255e-01 8.58840431e-17 0.00000000e+00] [7.92771745e-01 5.00000000e-01 5.00000000e-01] [7.07228255e-01 5.00000000e-01 0.00000000e+00] [2.92771745e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.95937392e-01 2.50000000e-01] [7.50000000e-01 1.04062608e-01 7.50000000e-01] [7.50000000e-01 8.95937392e-01 2.50000000e-01] [2.50000000e-01 6.04062608e-01 7.50000000e-01] [7.50000000e-01 6.04062608e-01 7.50000000e-01] [2.50000000e-01 8.95937392e-01 2.50000000e-01] [2.50000000e-01 1.04062608e-01 7.50000000e-01] [7.50000000e-01 3.95937392e-01 2.50000000e-01] [1.00000000e+00 3.36930846e-01 3.85616680e-01] [1.00000000e+00 1.63069154e-01 8.85616680e-01] [1.00000000e+00 8.36930846e-01 1.14383320e-01] [1.00000000e+00 6.63069154e-01 6.14383320e-01] [5.00000000e-01 8.36930846e-01 3.85616680e-01] [5.00000000e-01 6.63069154e-01 8.85616680e-01] [5.00000000e-01 3.36930846e-01 1.14383320e-01] [5.00000000e-01 1.63069154e-01 6.14383320e-01] [6.73452827e-01 1.31799359e-01 5.90492099e-01] [3.26547173e-01 3.68200641e-01 9.04920987e-02] [3.26547173e-01 6.31799359e-01 9.09507901e-01] [6.73452827e-01 8.68200641e-01 4.09507901e-01] [1.73452827e-01 6.31799359e-01 5.90492099e-01] [8.26547173e-01 8.68200641e-01 9.04920987e-02] [8.26547173e-01 1.31799359e-01 9.09507901e-01] [1.73452827e-01 3.68200641e-01 4.09507901e-01] [3.26547173e-01 8.68200641e-01 4.09507901e-01] [6.73452827e-01 6.31799359e-01 9.09507901e-01] [6.73452827e-01 3.68200641e-01 9.04920987e-02] [3.26547173e-01 1.31799359e-01 5.90492099e-01] [8.26547173e-01 3.68200641e-01 4.09507901e-01] [1.73452827e-01 1.31799359e-01 9.09507901e-01] [1.73452827e-01 8.68200641e-01 9.04920987e-02] [8.26547173e-01 6.31799359e-01 5.90492099e-01]] cellpar = Cell([[9.151873971464061, -1.8280260329160424e-36, 0.0], [5.050986364114874e-37, 10.482238315205205, 0.0], [0.0, 0.0, 9.132235145892171]]) forces = [[-7.89638892e-31 6.46017813e-30 -2.36383327e-30] [ 4.48259138e-67 9.30265651e-30 -5.40304746e-30] [ 4.51222224e-31 7.23539951e-30 5.40304746e-30] [ 2.98839426e-67 6.20177100e-30 5.40304746e-30] [ 9.02444448e-31 -3.10088550e-30 4.05228560e-30] [-1.49419713e-67 -3.10088550e-30 5.40304746e-30] [-2.25611112e-30 -8.78584226e-30 -3.15177769e-30] [-9.02444448e-31 -2.06725700e-30 1.80101582e-30] [ 3.21252483e-10 -6.41680495e-47 0.00000000e+00] [-3.21252483e-10 6.41680495e-47 0.00000000e+00] [ 3.21252483e-10 -6.41680495e-47 -4.50253955e-31] [-3.21252483e-10 6.41680495e-47 0.00000000e+00] [-3.21252483e-10 6.41680495e-47 9.00507910e-31] [ 3.21252483e-10 -6.41680495e-47 0.00000000e+00] [-3.21252483e-10 6.41680495e-47 4.50253955e-31] [ 3.21252483e-10 -6.41680495e-47 0.00000000e+00] [ 1.12805556e-31 4.98003581e-10 -3.37690466e-31] [-2.25611112e-31 -4.98003581e-10 -4.50253955e-31] [ 2.39968719e-47 4.98003581e-10 -9.00507910e-31] [-2.39968719e-47 -4.98003581e-10 0.00000000e+00] [-2.39968719e-47 -4.98003581e-10 0.00000000e+00] [ 2.25611112e-31 4.98003581e-10 4.50253955e-31] [-2.39968719e-47 -4.98003581e-10 0.00000000e+00] [ 2.39968719e-47 4.98003581e-10 9.00507910e-31] [-9.02444448e-31 7.96238239e-10 5.33717497e-10] [-3.83676498e-47 -7.96238239e-10 5.33717497e-10] [ 3.83676498e-47 7.96238239e-10 -5.33717497e-10] [ 9.02444448e-31 -7.96238239e-10 -5.33717497e-10] [-4.51222224e-31 7.96238239e-10 5.33717497e-10] [ 4.51222224e-31 -7.96238239e-10 5.33717497e-10] [-4.51222224e-31 7.96238239e-10 -5.33717497e-10] [ 4.51222224e-31 -7.96238239e-10 -5.33717497e-10] [ 5.27466754e-10 1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 -1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 -1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 -1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 -1.72904750e-09 7.19571798e-10] [-5.27466754e-10 -1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 -1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 -1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 1.72904750e-09 7.19571798e-10] [ 5.27466754e-10 -1.72904750e-09 -7.19571798e-10] [-5.27466754e-10 1.72904750e-09 -7.19571798e-10]] stress = [-1.15133560e-11 2.52874949e-11 -3.13785975e-12 0.00000000e+00 0.00000000e+00 5.13944699e-34] energy per atom = -6.621701474519792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0