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 13:18:51 -345.604721 1.005485 BFGS: 1 13:18:51 -345.651440 0.972947 BFGS: 2 13:18:51 -345.774184 0.904294 BFGS: 3 13:18:51 -345.881673 0.880436 BFGS: 4 13:18:51 -345.986153 0.852406 BFGS: 5 13:18:51 -346.089929 0.821969 BFGS: 6 13:18:51 -346.193145 0.789896 BFGS: 7 13:18:52 -346.295371 0.756582 BFGS: 8 13:18:52 -346.396001 0.756340 BFGS: 9 13:18:52 -346.494397 0.754554 BFGS: 10 13:18:52 -346.589935 0.742245 BFGS: 11 13:18:52 -346.682046 0.721575 BFGS: 12 13:18:52 -346.770218 0.694230 BFGS: 13 13:18:53 -346.854007 0.661532 BFGS: 14 13:18:53 -346.933032 0.624523 BFGS: 15 13:18:53 -347.006967 0.584018 BFGS: 16 13:18:53 -347.075537 0.540656 BFGS: 17 13:18:53 -347.138504 0.494942 BFGS: 18 13:18:53 -347.195667 0.447273 BFGS: 19 13:18:53 -347.246848 0.397958 BFGS: 20 13:18:53 -347.291893 0.347228 BFGS: 21 13:18:54 -347.330661 0.295245 BFGS: 22 13:18:54 -347.363024 0.242125 BFGS: 23 13:18:54 -347.388862 0.190076 BFGS: 24 13:18:54 -347.408059 0.140946 BFGS: 25 13:18:54 -347.420501 0.089524 BFGS: 26 13:18:54 -347.426075 0.034851 BFGS: 27 13:18:55 -347.426444 0.016260 BFGS: 28 13:18:55 -347.426516 0.014583 BFGS: 29 13:18:55 -347.426743 0.012517 BFGS: 30 13:18:55 -347.426782 0.011316 BFGS: 31 13:18:56 -347.426814 0.012331 BFGS: 32 13:18:56 -347.426852 0.012380 BFGS: 33 13:18:56 -347.426906 0.011569 BFGS: 34 13:18:56 -347.426947 0.011067 BFGS: 35 13:18:56 -347.426968 0.008052 BFGS: 36 13:18:56 -347.426978 0.006366 BFGS: 37 13:18:57 -347.426985 0.006694 BFGS: 38 13:18:57 -347.426991 0.007303 BFGS: 39 13:18:57 -347.426997 0.007822 BFGS: 40 13:18:57 -347.427007 0.008054 BFGS: 41 13:18:57 -347.427025 0.007449 BFGS: 42 13:18:57 -347.427050 0.005196 BFGS: 43 13:18:58 -347.427071 0.002313 BFGS: 44 13:18:58 -347.427078 0.001273 BFGS: 45 13:18:58 -347.427078 0.000681 BFGS: 46 13:18:58 -347.427078 0.000345 BFGS: 47 13:18:58 -347.427079 0.000109 BFGS: 48 13:18:59 -347.427079 0.000029 BFGS: 49 13:18:59 -347.427079 0.000017 BFGS: 50 13:18:59 -347.427079 0.000009 BFGS: 51 13:18:59 -347.427079 0.000005 BFGS: 52 13:18:59 -347.427079 0.000006 BFGS: 53 13:19:00 -347.427079 0.000005 BFGS: 54 13:19:00 -347.427079 0.000002 BFGS: 55 13:19:00 -347.427079 0.000001 BFGS: 56 13:19:00 -347.427079 0.000001 BFGS: 57 13:19:00 -347.427079 0.000001 BFGS: 58 13:19:00 -347.427079 0.000001 BFGS: 59 13:19:00 -347.427079 0.000001 BFGS: 60 13:19:00 -347.427079 0.000000 BFGS: 61 13:19:01 -347.427079 0.000000 BFGS: 62 13:19:01 -347.427079 0.000000 BFGS: 63 13:19:01 -347.427079 0.000000 BFGS: 64 13:19:01 -347.427079 0.000000 BFGS: 65 13:19:01 -347.427079 0.000000 Minimization converged after 65 steps. Maximum force component: 6.9394355354616506e-09 eV/Angstrom Maximum stress component: 1.3267106919308488e-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 0.00000000e+00 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 3.01010978e-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 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 4.21415369e-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 1.20404391e-30 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 3.61213173e-30 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 4.48614035e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0261292072624166, 1.236428337816472e-17, -1.705810268044035e-17], [-1.5130646036312083, 2.620704768623316, -8.703688695325851e-16], [-3.7864534624595743e-16, -2.2424110307729937e-14, 66.71225208234674]]) forces = [[-2.25506693e-26 -1.33563704e-24 3.97354730e-09] [-2.25509346e-26 -1.33563704e-24 3.97354730e-09] [-2.25504041e-26 -1.33563750e-24 3.97354730e-09] [ 1.93169230e-26 1.14404932e-24 -3.40357073e-09] [ 1.93163925e-26 1.14404932e-24 -3.40357073e-09] [ 1.93168567e-26 1.14404932e-24 -3.40357073e-09] [-2.66108284e-26 -1.57594385e-24 4.68847250e-09] [-2.66112263e-26 -1.57594385e-24 4.68847250e-09] [-2.66116241e-26 -1.57594385e-24 4.68847250e-09] [ 1.83429890e-27 1.08758235e-25 -3.23552823e-10] [ 1.83429890e-27 1.08758235e-25 -3.23552823e-10] [ 1.83429890e-27 1.08758235e-25 -3.23552823e-10] [ 1.05831505e-26 6.26754659e-25 -1.86460975e-09] [ 1.05834158e-26 6.26754659e-25 -1.86460975e-09] [ 1.05831505e-26 6.26754429e-25 -1.86460975e-09] [-2.95099339e-26 -1.74763540e-24 5.19925616e-09] [-2.95099339e-26 -1.74763540e-24 5.19925616e-09] [-2.95099339e-26 -1.74763540e-24 5.19925616e-09] [ 1.73368703e-26 1.02672256e-24 -3.05452496e-09] [ 1.73371355e-26 1.02672302e-24 -3.05452496e-09] [ 1.73366051e-26 1.02672256e-24 -3.05452496e-09] [ 7.44144384e-27 4.40696708e-25 -1.31108300e-09] [ 7.44170908e-27 4.40696708e-25 -1.31108300e-09] [ 7.44144384e-27 4.40696708e-25 -1.31108300e-09] [ 1.16918339e-27 6.92189682e-26 -2.05928048e-10] [ 1.16933673e-27 6.92189682e-26 -2.05928048e-10] [ 1.16907149e-27 6.92189682e-26 -2.05928048e-10] [ 1.67071031e-26 9.89340128e-25 -2.94331136e-09] [ 1.67069207e-26 9.89339669e-25 -2.94331136e-09] [ 1.67067715e-26 9.89340128e-25 -2.94331136e-09] [-3.92244772e-28 -2.32216405e-26 6.90849230e-11] [-3.91846906e-28 -2.32216405e-26 6.90849230e-11] [-3.92642638e-28 -2.32214108e-26 6.90849230e-11] [-1.13930760e-27 -6.74082493e-26 2.00543850e-10] [-1.13930760e-27 -6.74082493e-26 2.00543850e-10] [-1.13930760e-27 -6.74082493e-26 2.00543850e-10] [ 1.27893352e-27 7.57122332e-26 -2.25247029e-10] [ 1.27898739e-27 7.57122332e-26 -2.25247029e-10] [ 1.27898739e-27 7.57122332e-26 -2.25247029e-10] [ 2.73909176e-26 1.62214293e-24 -4.82591380e-09] [ 2.73914481e-26 1.62214270e-24 -4.82591380e-09] [ 2.73906524e-26 1.62214316e-24 -4.82591380e-09] [-2.40793926e-26 -1.42604394e-24 4.24251405e-09] [-2.40800557e-26 -1.42604440e-24 4.24251405e-09] [-2.40797241e-26 -1.42604394e-24 4.24251405e-09] [-2.00969915e-26 -1.19018273e-24 3.54082144e-09] [-2.00969915e-26 -1.19018273e-24 3.54082144e-09] [-2.00969915e-26 -1.19018273e-24 3.54082144e-09] [-1.80640671e-26 -1.06988511e-24 3.18292772e-09] [-1.80640671e-26 -1.06988511e-24 3.18292772e-09] [-1.80635366e-26 -1.06988465e-24 3.18292772e-09] [ 3.93859805e-26 2.33256551e-24 -6.93943554e-09] [ 3.93860469e-26 2.33256551e-24 -6.93943554e-09] [ 3.93863121e-26 2.33256551e-24 -6.93943554e-09]] stress = [-1.32671069e-11 -1.32671069e-11 -5.54124314e-12 -1.15923152e-26 9.02911006e-27 1.09362851e-27] energy per atom = -6.433834787534026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0