element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 11:29:42 -345.604721 1.005485 BFGS: 1 11:29:43 -345.651440 0.972947 BFGS: 2 11:29:44 -345.774184 0.904294 BFGS: 3 11:29:44 -345.881673 0.880436 BFGS: 4 11:29:44 -345.986153 0.852406 BFGS: 5 11:29:44 -346.089929 0.821969 BFGS: 6 11:29:45 -346.193145 0.789896 BFGS: 7 11:29:45 -346.295371 0.756582 BFGS: 8 11:29:45 -346.396001 0.756340 BFGS: 9 11:29:46 -346.494397 0.754554 BFGS: 10 11:29:46 -346.589935 0.742245 BFGS: 11 11:29:46 -346.682046 0.721575 BFGS: 12 11:29:46 -346.770218 0.694230 BFGS: 13 11:29:46 -346.854007 0.661532 BFGS: 14 11:29:46 -346.933032 0.624523 BFGS: 15 11:29:47 -347.006967 0.584018 BFGS: 16 11:29:47 -347.075537 0.540656 BFGS: 17 11:29:47 -347.138504 0.494942 BFGS: 18 11:29:47 -347.195667 0.447273 BFGS: 19 11:29:47 -347.246848 0.397958 BFGS: 20 11:29:47 -347.291893 0.347228 BFGS: 21 11:29:48 -347.330661 0.295245 BFGS: 22 11:29:48 -347.363024 0.242125 BFGS: 23 11:29:48 -347.388862 0.190076 BFGS: 24 11:29:48 -347.408059 0.140946 BFGS: 25 11:29:48 -347.420501 0.089524 BFGS: 26 11:29:49 -347.426075 0.034851 BFGS: 27 11:29:49 -347.426444 0.016260 BFGS: 28 11:29:49 -347.426516 0.014583 BFGS: 29 11:29:50 -347.426743 0.012517 BFGS: 30 11:29:50 -347.426782 0.011316 BFGS: 31 11:29:50 -347.426814 0.012331 BFGS: 32 11:29:50 -347.426852 0.012380 BFGS: 33 11:29:51 -347.426906 0.011569 BFGS: 34 11:29:51 -347.426947 0.011067 BFGS: 35 11:29:51 -347.426968 0.008052 BFGS: 36 11:29:52 -347.426978 0.006366 BFGS: 37 11:29:52 -347.426985 0.006694 BFGS: 38 11:29:52 -347.426991 0.007303 BFGS: 39 11:29:53 -347.426997 0.007822 BFGS: 40 11:29:53 -347.427007 0.008054 BFGS: 41 11:29:53 -347.427025 0.007449 BFGS: 42 11:29:54 -347.427050 0.005196 BFGS: 43 11:29:54 -347.427071 0.002313 BFGS: 44 11:29:54 -347.427078 0.001273 BFGS: 45 11:29:54 -347.427078 0.000681 BFGS: 46 11:29:54 -347.427078 0.000345 BFGS: 47 11:29:54 -347.427079 0.000109 BFGS: 48 11:29:54 -347.427079 0.000029 BFGS: 49 11:29:54 -347.427079 0.000017 BFGS: 50 11:29:54 -347.427079 0.000009 BFGS: 51 11:29:54 -347.427079 0.000005 BFGS: 52 11:29:55 -347.427079 0.000006 BFGS: 53 11:29:55 -347.427079 0.000005 BFGS: 54 11:29:55 -347.427079 0.000002 BFGS: 55 11:29:55 -347.427079 0.000001 BFGS: 56 11:29:55 -347.427079 0.000001 BFGS: 57 11:29:56 -347.427079 0.000001 BFGS: 58 11:29:56 -347.427079 0.000001 BFGS: 59 11:29:56 -347.427079 0.000001 BFGS: 60 11:29:56 -347.427079 0.000000 BFGS: 61 11:29:56 -347.427079 0.000000 BFGS: 62 11:29:56 -347.427079 0.000000 BFGS: 63 11:29:57 -347.427079 0.000000 BFGS: 64 11:29:57 -347.427079 0.000000 BFGS: 65 11:29:57 -347.427079 0.000000 Minimization converged after 65 steps. Maximum force component: 6.939580859029645e-09 eV/Angstrom Maximum stress component: 1.326577964835084e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 6.02021956e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 5.41819760e-30 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 6.02021956e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 4.81617565e-30 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 3.61213173e-30 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [9.96665452e-32 1.88131861e-31 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 0.00000000e+00 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 0.00000000e+00 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 0.00000000e+00 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 2.40808782e-30 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 0.00000000e+00 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 0.00000000e+00 4.48614923e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0261292072624144, 1.105013935091697e-17, -1.7058102680443146e-17], [-1.5130646036312072, 2.620704768623316, -8.703688695325825e-16], [-3.7864534624601857e-16, -2.242411030772988e-14, 66.71225208234674]]) forces = [[-2.25545350e-26 -1.33564376e-24 3.97357412e-09] [-2.25544024e-26 -1.33564376e-24 3.97357412e-09] [-2.25550821e-26 -1.33564376e-24 3.97357412e-09] [ 1.93175474e-26 1.14397496e-24 -3.40335361e-09] [ 1.93172822e-26 1.14397496e-24 -3.40335361e-09] [ 1.93175474e-26 1.14397496e-24 -3.40335361e-09] [-2.66096328e-26 -1.57593771e-24 4.68844879e-09] [-2.66096328e-26 -1.57593771e-24 4.68844879e-09] [-2.66096328e-26 -1.57593771e-24 4.68844879e-09] [ 1.83830637e-27 1.08788602e-25 -3.23651365e-10] [ 1.83824006e-27 1.08788602e-25 -3.23651365e-10] [ 1.83830637e-27 1.08788602e-25 -3.23651365e-10] [ 1.05826063e-26 6.26722430e-25 -1.86451387e-09] [ 1.05826063e-26 6.26722430e-25 -1.86451387e-09] [ 1.05823411e-26 6.26722430e-25 -1.86451387e-09] [-2.95113207e-26 -1.74772146e-24 5.19951218e-09] [-2.95114533e-26 -1.74772146e-24 5.19951218e-09] [-2.95113870e-26 -1.74772146e-24 5.19951218e-09] [ 1.73362293e-26 1.02671693e-24 -3.05450549e-09] [ 1.73361630e-26 1.02671739e-24 -3.05450549e-09] [ 1.73364945e-26 1.02671693e-24 -3.05450549e-09] [ 7.43847830e-27 4.40616711e-25 -1.31084091e-09] [ 7.43914141e-27 4.40616251e-25 -1.31084091e-09] [ 7.43821306e-27 4.40616711e-25 -1.31084091e-09] [ 1.16947823e-27 6.92447897e-26 -2.06005551e-10] [ 1.16924614e-27 6.92450194e-26 -2.06005551e-10] [ 1.16913009e-27 6.92450194e-26 -2.06005551e-10] [ 1.67063443e-26 9.89382045e-25 -2.94343470e-09] [ 1.67064290e-26 9.89382045e-25 -2.94343470e-09] [ 1.67063443e-26 9.89382045e-25 -2.94343470e-09] [-3.90991258e-28 -2.32185516e-26 6.90743666e-11] [-3.91919612e-28 -2.32180921e-26 6.90743666e-11] [-3.90726014e-28 -2.32185516e-26 6.90743666e-11] [-1.13757765e-27 -6.73057986e-26 2.00239057e-10] [-1.13771027e-27 -6.73057986e-26 2.00239057e-10] [-1.13837338e-27 -6.73057986e-26 2.00239057e-10] [ 1.27924325e-27 7.57347804e-26 -2.25315475e-10] [ 1.27964112e-27 7.57347804e-26 -2.25315475e-10] [ 1.27911063e-27 7.57347804e-26 -2.25315475e-10] [ 2.73894014e-26 1.62211712e-24 -4.82583359e-09] [ 2.73894014e-26 1.62211712e-24 -4.82583359e-09] [ 2.73896666e-26 1.62211712e-24 -4.82583359e-09] [-2.40805310e-26 -1.42606424e-24 4.24257443e-09] [-2.40806305e-26 -1.42606378e-24 4.24257443e-09] [-2.40804647e-26 -1.42606424e-24 4.24257443e-09] [-2.00956265e-26 -1.19013378e-24 3.54067442e-09] [-2.00957592e-26 -1.19013378e-24 3.54067442e-09] [-2.00962897e-26 -1.19013332e-24 3.54067442e-09] [-1.80657212e-26 -1.06988698e-24 3.18293876e-09] [-1.80657212e-26 -1.06988698e-24 3.18293876e-09] [-1.80657958e-26 -1.06988698e-24 3.18293876e-09] [ 3.93874022e-26 2.33261390e-24 -6.93958086e-09] [ 3.93874022e-26 2.33261390e-24 -6.93958086e-09] [ 3.93879327e-26 2.33261390e-24 -6.93958086e-09]] stress = [-1.32657796e-11 -1.32657796e-11 -5.54596382e-12 -1.15979456e-26 9.03687379e-27 -2.88676831e-27] energy per atom = -6.433834787534039 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0