element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:56:52 -416.495811 0.305704 BFGS: 1 15:56:52 -416.536975 0.325028 BFGS: 2 15:56:52 -416.585668 0.363552 BFGS: 3 15:56:52 -416.593580 0.362383 BFGS: 4 15:56:52 -416.624685 0.339331 BFGS: 5 15:56:52 -416.639354 0.321989 BFGS: 6 15:56:52 -416.662888 0.298279 BFGS: 7 15:56:53 -416.685632 0.279690 BFGS: 8 15:56:53 -416.707933 0.264644 BFGS: 9 15:56:53 -416.729396 0.251751 BFGS: 10 15:56:53 -416.749605 0.240014 BFGS: 11 15:56:53 -416.768333 0.228758 BFGS: 12 15:56:53 -416.785557 0.217551 BFGS: 13 15:56:54 -416.801393 0.206123 BFGS: 14 15:56:54 -416.816028 0.194313 BFGS: 15 15:56:54 -416.829671 0.182022 BFGS: 16 15:56:54 -416.842522 0.169194 BFGS: 17 15:56:54 -416.854751 0.155790 BFGS: 18 15:56:54 -416.866487 0.141775 BFGS: 19 15:56:55 -416.877808 0.127113 BFGS: 20 15:56:55 -416.888742 0.111746 BFGS: 21 15:56:55 -416.899250 0.095571 BFGS: 22 15:56:56 -416.909216 0.078364 BFGS: 23 15:56:56 -416.918000 0.087635 BFGS: 24 15:56:56 -416.922879 0.076196 BFGS: 25 15:56:56 -416.928751 0.062734 BFGS: 26 15:56:57 -416.931643 0.067610 BFGS: 27 15:56:57 -416.934743 0.069897 BFGS: 28 15:56:57 -416.937801 0.065765 BFGS: 29 15:56:58 -416.940213 0.055532 BFGS: 30 15:56:58 -416.941411 0.051676 BFGS: 31 15:56:58 -416.942097 0.053842 BFGS: 32 15:56:58 -416.942724 0.052545 BFGS: 33 15:56:59 -416.943308 0.048850 BFGS: 34 15:56:59 -416.943762 0.045288 BFGS: 35 15:56:59 -416.944173 0.043787 BFGS: 36 15:56:59 -416.944677 0.043922 BFGS: 37 15:56:59 -416.945345 0.045328 BFGS: 38 15:57:00 -416.946192 0.048776 BFGS: 39 15:57:00 -416.947291 0.051878 BFGS: 40 15:57:00 -416.948795 0.052312 BFGS: 41 15:57:00 -416.950743 0.047368 BFGS: 42 15:57:00 -416.952841 0.050257 BFGS: 43 15:57:00 -416.954785 0.058422 BFGS: 44 15:57:01 -416.956778 0.054281 BFGS: 45 15:57:01 -416.959306 0.039068 BFGS: 46 15:57:01 -416.961761 0.039564 BFGS: 47 15:57:01 -416.963761 0.035093 BFGS: 48 15:57:01 -416.965437 0.028774 BFGS: 49 15:57:01 -416.966776 0.025934 BFGS: 50 15:57:02 -416.967743 0.021301 BFGS: 51 15:57:02 -416.968175 0.015811 BFGS: 52 15:57:02 -416.968476 0.009731 BFGS: 53 15:57:02 -416.968580 0.006589 BFGS: 54 15:57:02 -416.968609 0.004232 BFGS: 55 15:57:02 -416.968632 0.004237 BFGS: 56 15:57:03 -416.968667 0.005131 BFGS: 57 15:57:03 -416.968708 0.004821 BFGS: 58 15:57:03 -416.968742 0.003915 BFGS: 59 15:57:03 -416.968760 0.002686 BFGS: 60 15:57:03 -416.968769 0.002023 BFGS: 61 15:57:04 -416.968776 0.002146 BFGS: 62 15:57:04 -416.968781 0.002483 BFGS: 63 15:57:04 -416.968786 0.002166 BFGS: 64 15:57:04 -416.968789 0.001252 BFGS: 65 15:57:05 -416.968790 0.000872 BFGS: 66 15:57:05 -416.968791 0.000729 BFGS: 67 15:57:05 -416.968791 0.000676 BFGS: 68 15:57:05 -416.968791 0.000667 BFGS: 69 15:57:05 -416.968791 0.000670 BFGS: 70 15:57:05 -416.968791 0.000678 BFGS: 71 15:57:05 -416.968791 0.000683 BFGS: 72 15:57:05 -416.968791 0.000670 BFGS: 73 15:57:06 -416.968792 0.000800 BFGS: 74 15:57:06 -416.968792 0.000962 BFGS: 75 15:57:06 -416.968793 0.000839 BFGS: 76 15:57:06 -416.968794 0.000450 BFGS: 77 15:57:06 -416.968794 0.000376 BFGS: 78 15:57:06 -416.968794 0.000244 BFGS: 79 15:57:07 -416.968794 0.000103 BFGS: 80 15:57:07 -416.968794 0.000026 BFGS: 81 15:57:07 -416.968794 0.000011 BFGS: 82 15:57:07 -416.968794 0.000005 BFGS: 83 15:57:07 -416.968794 0.000002 BFGS: 84 15:57:07 -416.968794 0.000001 BFGS: 85 15:57:08 -416.968794 0.000000 BFGS: 86 15:57:08 -416.968794 0.000000 BFGS: 87 15:57:08 -416.968794 0.000000 BFGS: 88 15:57:08 -416.968794 0.000000 BFGS: 89 15:57:08 -416.968794 0.000000 Minimization converged after 89 steps. Maximum force component: 6.245128494203336e-09 eV/Angstrom Maximum stress component: 1.079772595050376e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.44457835e-01 2.50000000e-01] [0.00000000e+00 8.55542165e-01 7.50000000e-01] [5.00000000e-01 6.44457835e-01 2.50000000e-01] [5.00000000e-01 3.55542165e-01 7.50000000e-01] [3.98262172e-01 1.38122874e-16 0.00000000e+00] [6.01737828e-01 1.38122874e-16 5.00000000e-01] [8.98262172e-01 5.00000000e-01 0.00000000e+00] [1.01737828e-01 5.00000000e-01 5.00000000e-01] [6.01737828e-01 1.38122874e-16 2.50710905e-37] [3.98262172e-01 1.38122874e-16 5.00000000e-01] [1.01737828e-01 5.00000000e-01 1.15198446e-36] [8.98262172e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.52803601e-01 5.59857436e-01] [3.40154261e-37 2.47196399e-01 5.98574364e-02] [0.00000000e+00 7.52803601e-01 9.40142564e-01] [7.71435914e-37 2.47196399e-01 4.40142564e-01] [5.00000000e-01 2.52803601e-01 5.59857436e-01] [5.00000000e-01 7.47196399e-01 5.98574364e-02] [5.00000000e-01 2.52803601e-01 9.40142564e-01] [5.00000000e-01 7.47196399e-01 4.40142564e-01] [9.85300168e-37 5.81246572e-01 6.30885356e-01] [0.00000000e+00 4.18753428e-01 1.30885356e-01] [5.18095731e-37 5.81246572e-01 8.69114644e-01] [0.00000000e+00 4.18753428e-01 3.69114644e-01] [5.00000000e-01 8.12465721e-02 6.30885356e-01] [5.00000000e-01 9.18753428e-01 1.30885356e-01] [5.00000000e-01 8.12465721e-02 8.69114644e-01] [5.00000000e-01 9.18753428e-01 3.69114644e-01] [1.16243169e-01 4.31885999e-02 2.50000000e-01] [8.83756831e-01 9.56811400e-01 7.50000000e-01] [8.83756831e-01 4.31885999e-02 2.50000000e-01] [1.16243169e-01 9.56811400e-01 7.50000000e-01] [6.16243169e-01 5.43188600e-01 2.50000000e-01] [3.83756831e-01 4.56811400e-01 7.50000000e-01] [3.83756831e-01 5.43188600e-01 2.50000000e-01] [6.16243169e-01 4.56811400e-01 7.50000000e-01] [4.28745300e-01 3.70816298e-01 2.50000000e-01] [5.71254700e-01 6.29183702e-01 7.50000000e-01] [5.71254700e-01 3.70816298e-01 2.50000000e-01] [4.28745300e-01 6.29183702e-01 7.50000000e-01] [9.28745300e-01 8.70816298e-01 2.50000000e-01] [7.12547004e-02 1.29183702e-01 7.50000000e-01] [7.12547004e-02 8.70816298e-01 2.50000000e-01] [9.28745300e-01 1.29183702e-01 7.50000000e-01] [6.20392765e-01 2.87148485e-01 4.40695777e-01] [3.79607235e-01 7.12851515e-01 9.40695777e-01] [3.79607235e-01 2.87148485e-01 5.93042232e-02] [6.20392765e-01 7.12851515e-01 5.59304223e-01] [1.20392765e-01 7.87148485e-01 4.40695777e-01] [8.79607235e-01 2.12851515e-01 9.40695777e-01] [8.79607235e-01 7.87148485e-01 5.93042232e-02] [1.20392765e-01 2.12851515e-01 5.59304223e-01] [3.79607235e-01 7.12851515e-01 5.59304223e-01] [6.20392765e-01 2.87148485e-01 5.93042232e-02] [6.20392765e-01 7.12851515e-01 9.40695777e-01] [3.79607235e-01 2.87148485e-01 4.40695777e-01] [8.79607235e-01 2.12851515e-01 5.59304223e-01] [1.20392765e-01 7.87148485e-01 5.93042232e-02] [1.20392765e-01 2.12851515e-01 9.40695777e-01] [8.79607235e-01 7.87148485e-01 4.40695777e-01] [6.75289754e-01 1.24249299e-01 3.71144201e-01] [3.24710246e-01 8.75750701e-01 8.71144201e-01] [3.24710246e-01 1.24249299e-01 1.28855799e-01] [6.75289754e-01 8.75750701e-01 6.28855799e-01] [1.75289754e-01 6.24249299e-01 3.71144201e-01] [8.24710246e-01 3.75750701e-01 8.71144201e-01] [8.24710246e-01 6.24249299e-01 1.28855799e-01] [1.75289754e-01 3.75750701e-01 6.28855799e-01] [3.24710246e-01 8.75750701e-01 6.28855799e-01] [6.75289754e-01 1.24249299e-01 1.28855799e-01] [6.75289754e-01 8.75750701e-01 8.71144201e-01] [3.24710246e-01 1.24249299e-01 3.71144201e-01] [8.24710246e-01 3.75750701e-01 6.28855799e-01] [1.75289754e-01 6.24249299e-01 1.28855799e-01] [1.75289754e-01 3.75750701e-01 8.71144201e-01] [8.24710246e-01 6.24249299e-01 3.71144201e-01] [8.07533866e-01 8.06926740e-02 4.41390727e-01] [1.92466134e-01 9.19307326e-01 9.41390727e-01] [1.92466134e-01 8.06926740e-02 5.86092725e-02] [8.07533866e-01 9.19307326e-01 5.58609273e-01] [3.07533866e-01 5.80692674e-01 4.41390727e-01] [6.92466134e-01 4.19307326e-01 9.41390727e-01] [6.92466134e-01 5.80692674e-01 5.86092725e-02] [3.07533866e-01 4.19307326e-01 5.58609273e-01] [1.92466134e-01 9.19307326e-01 5.58609273e-01] [8.07533866e-01 8.06926740e-02 5.86092725e-02] [8.07533866e-01 9.19307326e-01 9.41390727e-01] [1.92466134e-01 8.06926740e-02 4.41390727e-01] [6.92466134e-01 4.19307326e-01 5.58609273e-01] [3.07533866e-01 5.80692674e-01 5.86092725e-02] [3.07533866e-01 4.19307326e-01 9.41390727e-01] [6.92466134e-01 5.80692674e-01 4.41390727e-01]] cellpar = Cell([[16.519447916192362, 5.083808837075776e-37, 0.0], [-1.232001879630935e-37, 12.835977932786298, 0.0], [0.0, 0.0, 9.9726242011748]]) forces = [[ 3.05494594e-47 -3.18288627e-09 -9.83376669e-31] [-3.05494594e-47 3.18288627e-09 9.83376669e-31] [ 3.05494594e-47 -3.18288627e-09 9.83376669e-31] [-3.05494594e-47 3.18288627e-09 -9.83376669e-31] [ 4.58937228e-11 1.41236508e-48 0.00000000e+00] [-4.58937228e-11 -1.41236508e-48 3.68766251e-31] [ 4.58937228e-11 1.41236508e-48 0.00000000e+00] [-4.58937228e-11 -1.41236508e-48 4.91688335e-31] [-4.58937228e-11 -1.41236508e-48 0.00000000e+00] [ 4.58937228e-11 1.41236508e-48 6.14610418e-31] [-4.58937228e-11 7.91078217e-32 0.00000000e+00] [ 4.58937228e-11 -3.95539108e-32 -4.91688335e-31] [ 6.87631550e-48 -7.16429378e-10 3.27706116e-10] [ 2.03617916e-31 7.16429378e-10 3.27706116e-10] [ 2.03617916e-31 -7.16429378e-10 -3.27706116e-10] [-2.03617916e-31 7.16429378e-10 -3.27706116e-10] [ 6.87631550e-48 -7.16429378e-10 3.27706116e-10] [-6.87631550e-48 7.16429378e-10 3.27706116e-10] [ 6.87631550e-48 -7.16429378e-10 -3.27706116e-10] [-6.87631550e-48 7.16429378e-10 -3.27706116e-10] [-3.54682976e-48 3.69537006e-10 -3.69059714e-09] [ 3.54682976e-48 -3.69537006e-10 -3.69059714e-09] [-3.54682976e-48 3.69537006e-10 3.69059714e-09] [ 3.54682976e-48 -3.69537006e-10 3.69059714e-09] [-3.54682976e-48 3.69537006e-10 -3.69059714e-09] [ 3.54682976e-48 -3.69537006e-10 -3.69059714e-09] [-3.54682976e-48 3.69537006e-10 3.69059714e-09] [ 2.54522395e-32 -3.69537006e-10 3.69059714e-09] [ 9.65708419e-10 -8.86487116e-10 4.91688335e-31] [-9.65708419e-10 8.86487116e-10 -1.22922084e-31] [-9.65708419e-10 -8.86487116e-10 0.00000000e+00] [ 9.65708419e-10 8.86487116e-10 -2.45844167e-31] [ 9.65708419e-10 -8.86487116e-10 4.91688335e-31] [-9.65708419e-10 8.86487116e-10 1.22922084e-31] [-9.65708419e-10 -8.86487116e-10 0.00000000e+00] [ 9.65708419e-10 8.86487116e-10 -4.91688335e-31] [ 6.24512849e-09 4.15235164e-09 0.00000000e+00] [-6.24512849e-09 -4.15235164e-09 0.00000000e+00] [-6.24512849e-09 4.15235164e-09 0.00000000e+00] [ 6.24512849e-09 -4.15235164e-09 0.00000000e+00] [ 6.24512849e-09 4.15235164e-09 0.00000000e+00] [-6.24512849e-09 -4.15235164e-09 0.00000000e+00] [-6.24512849e-09 4.15235164e-09 0.00000000e+00] [ 6.24512849e-09 -4.15235164e-09 0.00000000e+00] [ 1.93006797e-09 -4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 -4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 -4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 -4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 4.49413374e-09 9.25152319e-10] [-1.93006797e-09 4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 -4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 -4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 -4.49413374e-09 9.25152319e-10] [ 1.93006797e-09 4.49413374e-09 -9.25152319e-10] [-1.93006797e-09 -4.49413374e-09 -9.25152319e-10] [-1.21998069e-09 2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 -2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 -2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 -2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 -2.59936903e-09 -1.91712064e-09] [ 1.21998069e-09 -2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 -2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 -2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 2.59936903e-09 -1.91712064e-09] [-1.21998069e-09 -2.59936903e-09 1.91712064e-09] [ 1.21998069e-09 2.59936903e-09 1.91712064e-09] [ 6.46017229e-10 -2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 -2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 -2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 -2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 2.29998755e-09 3.22541505e-09] [-6.46017229e-10 2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 -2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 -2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 -2.29998755e-09 3.22541505e-09] [ 6.46017229e-10 2.29998755e-09 -3.22541505e-09] [-6.46017229e-10 -2.29998755e-09 -3.22541505e-09]] stress = [ 1.06073074e-11 -1.07977260e-11 9.70551512e-13 0.00000000e+00 0.00000000e+00 1.64381548e-49] energy per atom = -4.532269500382656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0