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: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 09:43:38 -414.414737 0.418784 BFGS: 1 09:43:38 -414.464600 0.288103 BFGS: 2 09:43:39 -414.516017 0.285422 BFGS: 3 09:43:39 -414.523082 0.281794 BFGS: 4 09:43:40 -414.543046 0.257656 BFGS: 5 09:43:40 -414.550098 0.246367 BFGS: 6 09:43:41 -414.565060 0.224615 BFGS: 7 09:43:41 -414.578613 0.210033 BFGS: 8 09:43:41 -414.593097 0.200372 BFGS: 9 09:43:42 -414.606789 0.194318 BFGS: 10 09:43:43 -414.621428 0.186347 BFGS: 11 09:43:44 -414.636764 0.174605 BFGS: 12 09:43:44 -414.652183 0.159773 BFGS: 13 09:43:44 -414.667104 0.142820 BFGS: 14 09:43:44 -414.681060 0.124481 BFGS: 15 09:43:44 -414.693678 0.105827 BFGS: 16 09:43:45 -414.704633 0.094571 BFGS: 17 09:43:45 -414.713614 0.077586 BFGS: 18 09:43:46 -414.720297 0.053909 BFGS: 19 09:43:47 -414.724295 0.041343 BFGS: 20 09:43:48 -414.725510 0.034972 BFGS: 21 09:43:49 -414.727193 0.027588 BFGS: 22 09:43:50 -414.727902 0.031650 BFGS: 23 09:43:51 -414.728881 0.035779 BFGS: 24 09:43:52 -414.729925 0.036025 BFGS: 25 09:43:52 -414.730825 0.031079 BFGS: 26 09:43:53 -414.731243 0.025224 BFGS: 27 09:43:53 -414.731442 0.021885 BFGS: 28 09:43:53 -414.731616 0.021306 BFGS: 29 09:43:53 -414.731806 0.020818 BFGS: 30 09:43:54 -414.731983 0.022824 BFGS: 31 09:43:54 -414.732157 0.025352 BFGS: 32 09:43:54 -414.732363 0.027548 BFGS: 33 09:43:55 -414.732612 0.028460 BFGS: 34 09:43:56 -414.732866 0.027298 BFGS: 35 09:43:56 -414.733092 0.024683 BFGS: 36 09:43:57 -414.733318 0.021892 BFGS: 37 09:43:57 -414.733601 0.021817 BFGS: 38 09:43:57 -414.733973 0.020961 BFGS: 39 09:43:58 -414.734400 0.019463 BFGS: 40 09:43:58 -414.734816 0.019196 BFGS: 41 09:43:59 -414.735206 0.020443 BFGS: 42 09:43:59 -414.735605 0.020353 BFGS: 43 09:44:00 -414.736039 0.019062 BFGS: 44 09:44:00 -414.736476 0.026494 BFGS: 45 09:44:00 -414.736854 0.028290 BFGS: 46 09:44:01 -414.737158 0.024762 BFGS: 47 09:44:01 -414.737446 0.022692 BFGS: 48 09:44:01 -414.737785 0.020791 BFGS: 49 09:44:01 -414.738172 0.016725 BFGS: 50 09:44:01 -414.738494 0.013497 BFGS: 51 09:44:02 -414.738654 0.009098 BFGS: 52 09:44:02 -414.738704 0.006260 BFGS: 53 09:44:02 -414.738720 0.003090 BFGS: 54 09:44:02 -414.738726 0.001589 BFGS: 55 09:44:02 -414.738729 0.001012 BFGS: 56 09:44:02 -414.738729 0.000843 BFGS: 57 09:44:02 -414.738730 0.000530 BFGS: 58 09:44:03 -414.738730 0.000396 BFGS: 59 09:44:03 -414.738730 0.000269 BFGS: 60 09:44:03 -414.738730 0.000162 BFGS: 61 09:44:03 -414.738730 0.000115 BFGS: 62 09:44:03 -414.738730 0.000075 BFGS: 63 09:44:03 -414.738730 0.000072 BFGS: 64 09:44:04 -414.738730 0.000072 BFGS: 65 09:44:04 -414.738730 0.000074 BFGS: 66 09:44:04 -414.738730 0.000076 BFGS: 67 09:44:05 -414.738730 0.000078 BFGS: 68 09:44:05 -414.738730 0.000077 BFGS: 69 09:44:05 -414.738730 0.000099 BFGS: 70 09:44:06 -414.738730 0.000107 BFGS: 71 09:44:06 -414.738730 0.000072 BFGS: 72 09:44:07 -414.738730 0.000027 BFGS: 73 09:44:07 -414.738730 0.000009 BFGS: 74 09:44:08 -414.738730 0.000005 BFGS: 75 09:44:08 -414.738730 0.000002 BFGS: 76 09:44:08 -414.738730 0.000000 BFGS: 77 09:44:08 -414.738730 0.000000 BFGS: 78 09:44:09 -414.738730 0.000000 BFGS: 79 09:44:09 -414.738730 0.000000 BFGS: 80 09:44:09 -414.738730 0.000000 Minimization converged after 80 steps. Maximum force component: 3.95232543741464e-09 eV/Angstrom Maximum stress component: 1.1416087424773306e-10 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 1.45066312e-01 2.50000000e-01] [0.00000000e+00 8.54933688e-01 7.50000000e-01] [5.00000000e-01 6.45066312e-01 2.50000000e-01] [5.00000000e-01 3.54933688e-01 7.50000000e-01] [3.98141571e-01 1.38122874e-16 0.00000000e+00] [6.01858429e-01 1.38122874e-16 5.00000000e-01] [8.98141571e-01 5.00000000e-01 0.00000000e+00] [1.01858429e-01 5.00000000e-01 5.00000000e-01] [6.01858429e-01 1.38122874e-16 0.00000000e+00] [3.98141571e-01 1.38122874e-16 5.00000000e-01] [1.01858429e-01 5.00000000e-01 0.00000000e+00] [8.98141571e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.52608074e-01 5.60326599e-01] [4.54469118e-38 2.47391926e-01 6.03265985e-02] [0.00000000e+00 7.52608074e-01 9.39673401e-01] [4.83387255e-37 2.47391926e-01 4.39673401e-01] [5.00000000e-01 2.52608074e-01 5.60326599e-01] [5.00000000e-01 7.47391926e-01 6.03265985e-02] [5.00000000e-01 2.52608074e-01 9.39673401e-01] [5.00000000e-01 7.47391926e-01 4.39673401e-01] [0.00000000e+00 5.80533793e-01 6.29695046e-01] [2.64123909e-38 4.19466207e-01 1.29695046e-01] [0.00000000e+00 5.80533793e-01 8.70304954e-01] [3.27516230e-37 4.19466207e-01 3.70304954e-01] [5.00000000e-01 8.05337929e-02 6.29695046e-01] [5.00000000e-01 9.19466207e-01 1.29695046e-01] [5.00000000e-01 8.05337929e-02 8.70304954e-01] [5.00000000e-01 9.19466207e-01 3.70304954e-01] [1.15796563e-01 4.41531028e-02 2.50000000e-01] [8.84203437e-01 9.55846897e-01 7.50000000e-01] [8.84203437e-01 4.41531028e-02 2.50000000e-01] [1.15796563e-01 9.55846897e-01 7.50000000e-01] [6.15796563e-01 5.44153103e-01 2.50000000e-01] [3.84203437e-01 4.55846897e-01 7.50000000e-01] [3.84203437e-01 5.44153103e-01 2.50000000e-01] [6.15796563e-01 4.55846897e-01 7.50000000e-01] [4.28997085e-01 3.71484864e-01 2.50000000e-01] [5.71002915e-01 6.28515136e-01 7.50000000e-01] [5.71002915e-01 3.71484864e-01 2.50000000e-01] [4.28997085e-01 6.28515136e-01 7.50000000e-01] [9.28997085e-01 8.71484864e-01 2.50000000e-01] [7.10029147e-02 1.28515136e-01 7.50000000e-01] [7.10029147e-02 8.71484864e-01 2.50000000e-01] [9.28997085e-01 1.28515136e-01 7.50000000e-01] [6.19202362e-01 2.87749150e-01 4.40263475e-01] [3.80797638e-01 7.12250850e-01 9.40263475e-01] [3.80797638e-01 2.87749150e-01 5.97365248e-02] [6.19202362e-01 7.12250850e-01 5.59736525e-01] [1.19202362e-01 7.87749150e-01 4.40263475e-01] [8.80797638e-01 2.12250850e-01 9.40263475e-01] [8.80797638e-01 7.87749150e-01 5.97365248e-02] [1.19202362e-01 2.12250850e-01 5.59736525e-01] [3.80797638e-01 7.12250850e-01 5.59736525e-01] [6.19202362e-01 2.87749150e-01 5.97365248e-02] [6.19202362e-01 7.12250850e-01 9.40263475e-01] [3.80797638e-01 2.87749150e-01 4.40263475e-01] [8.80797638e-01 2.12250850e-01 5.59736525e-01] [1.19202362e-01 7.87749150e-01 5.97365248e-02] [1.19202362e-01 2.12250850e-01 9.40263475e-01] [8.80797638e-01 7.87749150e-01 4.40263475e-01] [6.76129377e-01 1.24221417e-01 3.72269264e-01] [3.23870623e-01 8.75778583e-01 8.72269264e-01] [3.23870623e-01 1.24221417e-01 1.27730736e-01] [6.76129377e-01 8.75778583e-01 6.27730736e-01] [1.76129377e-01 6.24221417e-01 3.72269264e-01] [8.23870623e-01 3.75778583e-01 8.72269264e-01] [8.23870623e-01 6.24221417e-01 1.27730736e-01] [1.76129377e-01 3.75778583e-01 6.27730736e-01] [3.23870623e-01 8.75778583e-01 6.27730736e-01] [6.76129377e-01 1.24221417e-01 1.27730736e-01] [6.76129377e-01 8.75778583e-01 8.72269264e-01] [3.23870623e-01 1.24221417e-01 3.72269264e-01] [8.23870623e-01 3.75778583e-01 6.27730736e-01] [1.76129377e-01 6.24221417e-01 1.27730736e-01] [1.76129377e-01 3.75778583e-01 8.72269264e-01] [8.23870623e-01 6.24221417e-01 3.72269264e-01] [8.08346870e-01 8.09478434e-02 4.40873665e-01] [1.91653130e-01 9.19052157e-01 9.40873665e-01] [1.91653130e-01 8.09478434e-02 5.91263349e-02] [8.08346870e-01 9.19052157e-01 5.59126335e-01] [3.08346870e-01 5.80947843e-01 4.40873665e-01] [6.91653130e-01 4.19052157e-01 9.40873665e-01] [6.91653130e-01 5.80947843e-01 5.91263349e-02] [3.08346870e-01 4.19052157e-01 5.59126335e-01] [1.91653130e-01 9.19052157e-01 5.59126335e-01] [8.08346870e-01 8.09478434e-02 5.91263349e-02] [8.08346870e-01 9.19052157e-01 9.40873665e-01] [1.91653130e-01 8.09478434e-02 4.40873665e-01] [6.91653130e-01 4.19052157e-01 5.59126335e-01] [3.08346870e-01 5.80947843e-01 5.91263349e-02] [3.08346870e-01 4.19052157e-01 9.40873665e-01] [6.91653130e-01 5.80947843e-01 4.40873665e-01]] cellpar = Cell([[16.624685347392095, -1.2283457217284163e-37, 0.0], [6.997191088394976e-37, 12.814030260225874, 0.0], [0.0, 0.0, 9.985219489206557]]) forces = [[ 7.05573597e-47 1.29212441e-09 0.00000000e+00] [ 8.19660271e-31 -1.29212441e-09 -1.35385066e-30] [ 7.05573597e-47 1.29212441e-09 0.00000000e+00] [ 8.19660271e-31 -1.29212441e-09 -7.69233329e-31] [ 1.85896748e-09 -1.37353261e-47 -2.46154665e-31] [-1.85896748e-09 1.37353261e-47 0.00000000e+00] [ 1.85896748e-09 -1.37353261e-47 2.46154665e-31] [-1.85896748e-09 1.37353261e-47 0.00000000e+00] [-1.85896748e-09 1.37353261e-47 2.46154665e-31] [ 1.85896748e-09 -1.37353261e-47 0.00000000e+00] [-1.85896748e-09 1.37353261e-47 -2.46154665e-31] [ 1.85896748e-09 -1.37353261e-47 0.00000000e+00] [ 2.04751481e-46 3.74963558e-09 -3.95232544e-09] [-2.04751481e-46 -3.74963558e-09 -3.95232544e-09] [ 2.04751481e-46 3.74963558e-09 3.95232544e-09] [-2.04751481e-46 -3.74963558e-09 3.95232544e-09] [ 2.04751481e-46 3.74963558e-09 -3.95232544e-09] [-2.04751481e-46 -3.74963558e-09 -3.95232544e-09] [ 2.04751481e-46 3.74963558e-09 3.95232544e-09] [-2.04751481e-46 -3.74963558e-09 3.95232544e-09] [-1.82582389e-46 -3.34365066e-09 1.44151302e-09] [ 1.82582389e-46 3.34365066e-09 1.44151302e-09] [-1.82582389e-46 -3.34365066e-09 -1.44151302e-09] [ 1.82582389e-46 3.34365066e-09 -1.44151302e-09] [-5.12287669e-32 -3.34365066e-09 1.44151302e-09] [ 5.12287669e-32 3.34365066e-09 1.44151302e-09] [-5.12287669e-32 -3.34365066e-09 -1.44151302e-09] [ 1.82582389e-46 3.34365066e-09 -1.44151302e-09] [ 2.05204281e-09 -1.82329262e-09 0.00000000e+00] [-2.05204281e-09 1.82329262e-09 0.00000000e+00] [-2.05204281e-09 -1.82329262e-09 0.00000000e+00] [ 2.05204281e-09 1.82329262e-09 0.00000000e+00] [ 2.05204281e-09 -1.82329262e-09 0.00000000e+00] [-2.05204281e-09 1.82329262e-09 0.00000000e+00] [-2.05204281e-09 -1.82329262e-09 0.00000000e+00] [ 2.05204281e-09 1.82329262e-09 0.00000000e+00] [-1.12375346e-09 3.68045128e-10 0.00000000e+00] [ 1.12375346e-09 -3.68045128e-10 0.00000000e+00] [ 1.12375346e-09 3.68045128e-10 0.00000000e+00] [-1.12375346e-09 -3.68045128e-10 0.00000000e+00] [-1.12375346e-09 3.68045128e-10 0.00000000e+00] [ 1.12375346e-09 -3.68045128e-10 0.00000000e+00] [ 1.12375346e-09 3.68045128e-10 0.00000000e+00] [-1.12375346e-09 -3.68045128e-10 0.00000000e+00] [-1.00879509e-09 3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 -3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 -3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 -3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 -3.14329108e-09 -2.03844705e-09] [ 1.00879509e-09 -3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 -3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 -3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 3.14329108e-09 -2.03844705e-09] [-1.00879509e-09 -3.14329108e-09 2.03844705e-09] [ 1.00879509e-09 3.14329108e-09 2.03844705e-09] [ 9.83521746e-10 -9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 -9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 -9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 -9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 9.50085313e-10 2.10930917e-09] [-9.83521746e-10 9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 -9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 -9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 -9.50085313e-10 2.10930917e-09] [ 9.83521746e-10 9.50085313e-10 -2.10930917e-09] [-9.83521746e-10 -9.50085313e-10 -2.10930917e-09] [ 1.73775637e-09 3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 -3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 -3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 -3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 -3.78220121e-09 1.19516646e-09] [-1.73775637e-09 -3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 -3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 -3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 3.78220121e-09 1.19516646e-09] [ 1.73775637e-09 -3.78220121e-09 -1.19516646e-09] [-1.73775637e-09 3.78220121e-09 -1.19516646e-09]] stress = [-2.63945124e-11 -1.14160874e-10 3.94135808e-11 0.00000000e+00 0.00000000e+00 -2.26227351e-48] energy per atom = -4.508029677397157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0