element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] 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. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 15:07:13 -307.732875 2.851320 BFGS: 1 15:07:13 -308.867245 1.324798 BFGS: 2 15:07:13 -309.180840 1.254369 BFGS: 3 15:07:13 -309.453303 1.261118 BFGS: 4 15:07:13 -309.672453 1.178886 BFGS: 5 15:07:13 -309.828026 1.065222 BFGS: 6 15:07:13 -309.940164 0.951078 BFGS: 7 15:07:13 -310.031476 0.848122 BFGS: 8 15:07:14 -310.114762 0.757425 BFGS: 9 15:07:14 -310.194431 0.677292 BFGS: 10 15:07:14 -310.271151 0.606521 BFGS: 11 15:07:14 -310.344124 0.556018 BFGS: 12 15:07:14 -310.411758 0.504768 BFGS: 13 15:07:14 -310.471913 0.454651 BFGS: 14 15:07:14 -310.522725 0.427666 BFGS: 15 15:07:14 -310.564432 0.411196 BFGS: 16 15:07:14 -310.600452 0.399920 BFGS: 17 15:07:14 -310.634913 0.387407 BFGS: 18 15:07:14 -310.669813 0.370181 BFGS: 19 15:07:14 -310.705419 0.347674 BFGS: 20 15:07:14 -310.741345 0.320388 BFGS: 21 15:07:14 -310.776983 0.328946 BFGS: 22 15:07:14 -310.811612 0.326748 BFGS: 23 15:07:14 -310.844419 0.310973 BFGS: 24 15:07:14 -310.874503 0.282809 BFGS: 25 15:07:14 -310.900886 0.242901 BFGS: 26 15:07:14 -310.922494 0.191190 BFGS: 27 15:07:14 -310.938092 0.143728 BFGS: 28 15:07:14 -310.946042 0.108804 BFGS: 29 15:07:14 -310.946854 0.097139 BFGS: 30 15:07:14 -310.947508 0.088743 BFGS: 31 15:07:14 -310.948735 0.077133 BFGS: 32 15:07:14 -310.950359 0.073734 BFGS: 33 15:07:14 -310.953358 0.098236 BFGS: 34 15:07:14 -310.957991 0.105203 BFGS: 35 15:07:14 -310.962592 0.083460 BFGS: 36 15:07:14 -310.966074 0.073953 BFGS: 37 15:07:14 -310.967020 0.076628 BFGS: 38 15:07:15 -310.967370 0.075035 BFGS: 39 15:07:15 -310.967830 0.071229 BFGS: 40 15:07:15 -310.968997 0.062361 BFGS: 41 15:07:15 -310.971605 0.055080 BFGS: 42 15:07:15 -310.974351 0.067504 BFGS: 43 15:07:15 -310.977343 0.074737 BFGS: 44 15:07:15 -310.980524 0.079010 BFGS: 45 15:07:16 -310.983831 0.081329 BFGS: 46 15:07:16 -310.987211 0.082231 BFGS: 47 15:07:16 -310.990620 0.082052 BFGS: 48 15:07:16 -310.994019 0.081026 BFGS: 49 15:07:16 -310.997374 0.079327 BFGS: 50 15:07:17 -311.000656 0.077093 BFGS: 51 15:07:17 -311.003843 0.074434 BFGS: 52 15:07:17 -311.006914 0.071437 BFGS: 53 15:07:17 -311.009855 0.068172 BFGS: 54 15:07:17 -311.012653 0.064696 BFGS: 55 15:07:17 -311.015301 0.061053 BFGS: 56 15:07:17 -311.017790 0.057278 BFGS: 57 15:07:18 -311.020118 0.053398 BFGS: 58 15:07:18 -311.022279 0.049437 BFGS: 59 15:07:18 -311.024272 0.045410 BFGS: 60 15:07:18 -311.026096 0.041331 BFGS: 61 15:07:18 -311.027749 0.037212 BFGS: 62 15:07:18 -311.029232 0.033306 BFGS: 63 15:07:18 -311.030544 0.032362 BFGS: 64 15:07:18 -311.031685 0.031417 BFGS: 65 15:07:19 -311.032657 0.030476 BFGS: 66 15:07:19 -311.033461 0.029543 BFGS: 67 15:07:19 -311.034098 0.028623 BFGS: 68 15:07:19 -311.034571 0.027726 BFGS: 69 15:07:19 -311.034883 0.026867 BFGS: 70 15:07:19 -311.035042 0.026085 BFGS: 71 15:07:19 -311.035079 0.025861 BFGS: 72 15:07:19 -311.035115 0.025843 BFGS: 73 15:07:20 -311.035252 0.025830 BFGS: 74 15:07:20 -311.035511 0.025532 BFGS: 75 15:07:20 -311.036039 0.024060 BFGS: 76 15:07:20 -311.036780 0.020477 BFGS: 77 15:07:20 -311.037516 0.014768 BFGS: 78 15:07:20 -311.037942 0.012445 BFGS: 79 15:07:20 -311.038178 0.009349 BFGS: 80 15:07:20 -311.038228 0.005193 BFGS: 81 15:07:20 -311.038248 0.000899 BFGS: 82 15:07:20 -311.038250 0.000244 BFGS: 83 15:07:20 -311.038250 0.000050 BFGS: 84 15:07:20 -311.038250 0.000015 BFGS: 85 15:07:20 -311.038250 0.000003 BFGS: 86 15:07:20 -311.038250 0.000001 BFGS: 87 15:07:21 -311.038250 0.000000 BFGS: 88 15:07:21 -311.038250 0.000000 BFGS: 89 15:07:21 -311.038250 0.000000 Minimization converged after 89 steps. Maximum force component: 7.664762472284203e-09 eV/Angstrom Maximum stress component: 3.2448916153977336e-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', '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 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 4.73211781e-35 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.12400430e-36 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [2.22284859e-01 5.31360181e-37 0.00000000e+00] [2.77715141e-01 5.00000000e-01 0.00000000e+00] [7.77715141e-01 1.09504650e-36 0.00000000e+00] [7.22284859e-01 5.00000000e-01 0.00000000e+00] [7.77715141e-01 5.00000000e-01 5.00000000e-01] [7.22284859e-01 1.00468750e-37 5.00000000e-01] [2.22284859e-01 5.00000000e-01 5.00000000e-01] [2.77715141e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.95787465e-01] [5.00000000e-01 5.00000000e-01 5.95787465e-01] [1.00000000e+00 0.00000000e+00 4.04212535e-01] [5.00000000e-01 5.00000000e-01 4.04212535e-01] [1.00000000e+00 5.00000000e-01 9.04212535e-01] [5.00000000e-01 0.00000000e+00 9.04212535e-01] [1.00000000e+00 5.00000000e-01 9.57874650e-02] [5.00000000e-01 0.00000000e+00 9.57874650e-02] [2.50000000e-01 2.50000000e-01 6.15385892e-01] [7.50000000e-01 2.50000000e-01 3.84614108e-01] [7.50000000e-01 2.50000000e-01 8.84614108e-01] [2.50000000e-01 2.50000000e-01 1.15385892e-01] [7.50000000e-01 7.50000000e-01 6.15385892e-01] [2.50000000e-01 7.50000000e-01 3.84614108e-01] [2.50000000e-01 7.50000000e-01 8.84614108e-01] [7.50000000e-01 7.50000000e-01 1.15385892e-01] [6.99961875e-01 6.66902509e-02 8.77485867e-01] [8.00038125e-01 4.33309749e-01 8.77485867e-01] [3.00038125e-01 6.66902509e-02 1.22514133e-01] [1.99961875e-01 4.33309749e-01 1.22514133e-01] [3.00038125e-01 4.33309749e-01 6.22514133e-01] [1.99961875e-01 6.66902509e-02 6.22514133e-01] [6.99961875e-01 4.33309749e-01 3.77485867e-01] [8.00038125e-01 6.66902509e-02 3.77485867e-01] [1.99961875e-01 5.66690251e-01 8.77485867e-01] [3.00038125e-01 9.33309749e-01 8.77485867e-01] [8.00038125e-01 5.66690251e-01 1.22514133e-01] [6.99961875e-01 9.33309749e-01 1.22514133e-01] [8.00038125e-01 9.33309749e-01 6.22514133e-01] [6.99961875e-01 5.66690251e-01 6.22514133e-01] [1.99961875e-01 9.33309749e-01 3.77485867e-01] [3.00038125e-01 5.66690251e-01 3.77485867e-01]] cellpar = Cell([7.6084034463156245, 8.728509507151719, 11.618702846770388]) forces = [[-1.87561626e-31 -2.15174372e-31 0.00000000e+00] [-7.03356097e-31 1.61380779e-31 0.00000000e+00] [ 0.00000000e+00 8.60697489e-31 0.00000000e+00] [-2.81342439e-31 -3.22761558e-31 0.00000000e+00] [ 3.75123252e-31 -2.15174372e-31 -5.72846278e-31] [-2.81342439e-31 2.15174372e-31 5.72846278e-31] [-2.81342439e-31 2.15174372e-31 5.72846278e-31] [-5.62684878e-31 0.00000000e+00 5.72846278e-31] [ 4.60302847e-09 1.72139498e-30 9.16554045e-30] [-4.60302847e-09 8.60697489e-31 4.58277022e-30] [-4.60302847e-09 -5.59453368e-30 9.16554045e-30] [ 4.60302847e-09 -8.60697489e-31 4.58277022e-30] [-4.60302847e-09 1.72139498e-30 -4.58277022e-30] [ 4.60302847e-09 1.72139498e-30 -9.16554045e-30] [ 4.60302847e-09 1.72139498e-30 -4.58277022e-30] [-4.60302847e-09 1.72139498e-30 -9.16554045e-30] [ 0.00000000e+00 0.00000000e+00 2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 -2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 -2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 -2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 -2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 2.90460413e-09] [ 0.00000000e+00 0.00000000e+00 2.90460413e-09] [-5.62684878e-31 6.02488242e-30 -3.47635756e-10] [-7.50246504e-31 1.72139498e-30 3.47635756e-10] [-9.37808130e-31 8.60697489e-31 3.47635756e-10] [ 3.75123252e-31 -5.16418493e-30 -3.47635756e-10] [-1.87561626e-31 8.60697489e-31 -3.47635756e-10] [ 1.12536976e-30 1.72139498e-30 3.47635756e-10] [ 3.75123252e-31 5.16418493e-30 3.47635756e-10] [ 7.50246504e-31 0.00000000e+00 -3.47635756e-10] [ 7.66476247e-09 6.42778782e-09 1.10232438e-10] [-7.66476247e-09 -6.42778782e-09 1.10232438e-10] [-7.66476247e-09 6.42778782e-09 -1.10232438e-10] [ 7.66476247e-09 -6.42778782e-09 -1.10232438e-10] [-7.66476247e-09 -6.42778782e-09 -1.10232438e-10] [ 7.66476247e-09 6.42778782e-09 -1.10232438e-10] [ 7.66476247e-09 -6.42778782e-09 1.10232438e-10] [-7.66476247e-09 6.42778782e-09 1.10232438e-10] [ 7.66476247e-09 6.42778782e-09 1.10232438e-10] [-7.66476247e-09 -6.42778782e-09 1.10232438e-10] [-7.66476247e-09 6.42778782e-09 -1.10232438e-10] [ 7.66476247e-09 -6.42778782e-09 -1.10232438e-10] [-7.66476247e-09 -6.42778782e-09 -1.10232438e-10] [ 7.66476247e-09 6.42778782e-09 -1.10232438e-10] [ 7.66476247e-09 -6.42778782e-09 1.10232438e-10] [-7.66476247e-09 6.42778782e-09 1.10232438e-10]] stress = [-2.44963111e-10 -3.24489162e-10 -2.13829285e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.479963536537698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0