element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:25 -311.726689 0.2810 BFGS: 1 15:39:25 -311.732948 0.2789 BFGS: 2 15:39:25 -311.764160 0.2565 BFGS: 3 15:39:25 -311.774038 0.2467 BFGS: 4 15:39:25 -311.802135 0.2189 BFGS: 5 15:39:26 -311.826043 0.1912 BFGS: 6 15:39:26 -311.845725 0.1636 BFGS: 7 15:39:26 -311.862190 0.1373 BFGS: 8 15:39:26 -311.877808 0.1364 BFGS: 9 15:39:26 -311.894597 0.1588 BFGS: 10 15:39:26 -311.912966 0.1614 BFGS: 11 15:39:26 -311.931871 0.1408 BFGS: 12 15:39:26 -311.948691 0.0991 BFGS: 13 15:39:27 -311.956558 0.0911 BFGS: 14 15:39:27 -311.959320 0.0660 BFGS: 15 15:39:27 -311.961223 0.0288 BFGS: 16 15:39:27 -311.961870 0.0184 BFGS: 17 15:39:27 -311.962213 0.0121 BFGS: 18 15:39:27 -311.962306 0.0082 BFGS: 19 15:39:28 -311.962333 0.0041 BFGS: 20 15:39:28 -311.962342 0.0026 BFGS: 21 15:39:28 -311.962346 0.0024 BFGS: 22 15:39:28 -311.962348 0.0023 BFGS: 23 15:39:28 -311.962350 0.0022 BFGS: 24 15:39:29 -311.962351 0.0023 BFGS: 25 15:39:29 -311.962351 0.0023 BFGS: 26 15:39:29 -311.962351 0.0024 BFGS: 27 15:39:29 -311.962352 0.0023 BFGS: 28 15:39:30 -311.962353 0.0022 BFGS: 29 15:39:30 -311.962354 0.0026 BFGS: 30 15:39:30 -311.962357 0.0037 BFGS: 31 15:39:30 -311.962362 0.0041 BFGS: 32 15:39:31 -311.962367 0.0036 BFGS: 33 15:39:31 -311.962372 0.0029 BFGS: 34 15:39:31 -311.962374 0.0013 BFGS: 35 15:39:31 -311.962374 0.0007 BFGS: 36 15:39:31 -311.962375 0.0003 BFGS: 37 15:39:31 -311.962375 0.0001 BFGS: 38 15:39:32 -311.962375 0.0001 BFGS: 39 15:39:32 -311.962375 0.0001 BFGS: 40 15:39:32 -311.962375 0.0000 BFGS: 41 15:39:32 -311.962375 0.0000 BFGS: 42 15:39:32 -311.962375 0.0000 BFGS: 43 15:39:32 -311.962375 0.0000 BFGS: 44 15:39:32 -311.962375 0.0000 BFGS: 45 15:39:33 -311.962375 0.0000 BFGS: 46 15:39:33 -311.962375 0.0000 BFGS: 47 15:39:33 -311.962375 0.0000 BFGS: 48 15:39:33 -311.962375 0.0000 BFGS: 49 15:39:33 -311.962375 0.0000 BFGS: 50 15:39:34 -311.962375 0.0000 BFGS: 51 15:39:34 -311.962375 0.0000 Minimization converged after 51 steps. Maximum force component: 8.116121018308945e-09 eV/Angstrom Maximum stress component: 2.2038056881557128e-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'] basis = [[2.17802822e-35 4.41940484e-36 3.18295763e-01] [0.00000000e+00 0.00000000e+00 8.18295763e-01] [4.23646165e-35 0.00000000e+00 6.81704237e-01] [2.94099455e-35 0.00000000e+00 1.81704237e-01] [3.33333333e-01 6.66666667e-01 3.19579205e-01] [6.66666667e-01 3.33333333e-01 8.19579205e-01] [6.66666667e-01 3.33333333e-01 6.80420795e-01] [3.33333333e-01 6.66666667e-01 1.80420795e-01] [5.34525926e-01 6.90518526e-02 2.50000000e-01] [9.30948147e-01 4.65474074e-01 2.50000000e-01] [5.34525926e-01 4.65474074e-01 2.50000000e-01] [4.65474074e-01 9.30948147e-01 7.50000000e-01] [6.90518526e-02 5.34525926e-01 7.50000000e-01] [4.65474074e-01 5.34525926e-01 7.50000000e-01] [7.97251548e-01 5.94503096e-01 2.50000000e-01] [4.05496904e-01 2.02748452e-01 2.50000000e-01] [7.97251548e-01 2.02748452e-01 2.50000000e-01] [2.02748452e-01 4.05496904e-01 7.50000000e-01] [5.94503096e-01 7.97251548e-01 7.50000000e-01] [2.02748452e-01 7.97251548e-01 7.50000000e-01] [5.42273004e-01 8.45460070e-02 6.34722505e-01] [9.15453993e-01 4.57726996e-01 6.34722505e-01] [5.42273004e-01 4.57726996e-01 6.34722505e-01] [4.57726996e-01 9.15453993e-01 1.34722505e-01] [8.45460070e-02 5.42273004e-01 1.34722505e-01] [4.57726996e-01 5.42273004e-01 1.34722505e-01] [8.45460070e-02 5.42273004e-01 3.65277495e-01] [4.57726996e-01 9.15453993e-01 3.65277495e-01] [4.57726996e-01 5.42273004e-01 3.65277495e-01] [9.15453993e-01 4.57726996e-01 8.65277495e-01] [5.42273004e-01 8.45460070e-02 8.65277495e-01] [5.42273004e-01 4.57726996e-01 8.65277495e-01] [8.76359987e-01 7.52719974e-01 1.38958675e-01] [2.47280026e-01 1.23640013e-01 1.38958675e-01] [8.76359987e-01 1.23640013e-01 1.38958675e-01] [1.23640013e-01 2.47280026e-01 6.38958675e-01] [7.52719974e-01 8.76359987e-01 6.38958675e-01] [1.23640013e-01 8.76359987e-01 6.38958675e-01] [7.52719974e-01 8.76359987e-01 8.61041325e-01] [1.23640013e-01 2.47280026e-01 8.61041325e-01] [1.23640013e-01 8.76359987e-01 8.61041325e-01] [2.47280026e-01 1.23640013e-01 3.61041325e-01] [8.76359987e-01 7.52719974e-01 3.61041325e-01] [8.76359987e-01 1.23640013e-01 3.61041325e-01] [2.80621663e-01 9.50304762e-01 6.45288067e-02] [4.96952379e-02 3.30316901e-01 6.45288067e-02] [6.69683099e-01 7.19378337e-01 6.45288067e-02] [7.19378337e-01 4.96952379e-02 5.64528807e-01] [9.50304762e-01 6.69683099e-01 5.64528807e-01] [3.30316901e-01 2.80621663e-01 5.64528807e-01] [9.50304762e-01 2.80621663e-01 9.35471193e-01] [3.30316901e-01 4.96952379e-02 9.35471193e-01] [7.19378337e-01 6.69683099e-01 9.35471193e-01] [4.96952379e-02 7.19378337e-01 4.35471193e-01] [6.69683099e-01 9.50304762e-01 4.35471193e-01] [2.80621663e-01 3.30316901e-01 4.35471193e-01] [7.19378337e-01 4.96952379e-02 9.35471193e-01] [9.50304762e-01 6.69683099e-01 9.35471193e-01] [3.30316901e-01 2.80621663e-01 9.35471193e-01] [2.80621663e-01 9.50304762e-01 4.35471193e-01] [4.96952379e-02 3.30316901e-01 4.35471193e-01] [6.69683099e-01 7.19378337e-01 4.35471193e-01] [4.96952379e-02 7.19378337e-01 6.45288067e-02] [6.69683099e-01 9.50304762e-01 6.45288067e-02] [2.80621663e-01 3.30316901e-01 6.45288067e-02] [9.50304762e-01 2.80621663e-01 5.64528807e-01] [3.30316901e-01 4.96952379e-02 5.64528807e-01] [7.19378337e-01 6.69683099e-01 5.64528807e-01]] cellpar = Cell([[10.33173322609133, -3.856646203653321e-18, 2.5594973930539647e-37], [-5.165866613045665, 8.947543438918846, 2.2027272149554404e-37], [5.208305540006911e-37, -2.2460524928732594e-36, 16.907502923745348]]) forces = [[-1.69797926e-30 1.17639454e-30 1.10244421e-09] [ 1.78287822e-30 -7.35246585e-31 1.10244421e-09] [ 8.48989628e-31 -2.94098634e-31 -1.10244421e-09] [-2.29227199e-30 1.61754249e-30 -1.10244421e-09] [ 4.24494814e-32 2.20573976e-31 -8.11612102e-09] [-7.64090665e-31 1.47049317e-31 -8.11612102e-09] [-8.48989628e-31 2.94098634e-31 8.11612102e-09] [ 5.51843258e-31 -1.07838022e-45 8.11612102e-09] [-6.91320605e-28 3.98830956e-10 -3.47335106e-32] [-3.45397740e-10 -1.99415478e-10 -1.73667553e-32] [ 3.45397740e-10 -1.99415478e-10 3.64701861e-31] [-2.51580735e-26 -3.98830956e-10 -1.55229109e-47] [ 3.45397740e-10 1.99415478e-10 1.63180509e-47] [-3.45397740e-10 1.99415478e-10 -7.95139986e-49] [ 5.78931586e-25 5.15894350e-09 2.77868085e-31] [-4.46777613e-09 -2.57947175e-09 -2.11076651e-46] [ 4.46777613e-09 -2.57947175e-09 1.02852655e-47] [-1.65341279e-25 -5.15894350e-09 -2.77868085e-31] [ 4.46777613e-09 2.57947175e-09 2.11076651e-46] [-4.46777613e-09 2.57947175e-09 -1.02852655e-47] [-1.65673668e-25 -3.48537478e-09 1.60265835e-09] [ 3.01842310e-09 1.74268739e-09 1.60265835e-09] [-3.01842310e-09 1.74268739e-09 1.60265835e-09] [ 1.65673668e-25 3.48537478e-09 1.60265835e-09] [-3.01842310e-09 -1.74268739e-09 1.60265835e-09] [ 3.01842310e-09 -1.74268739e-09 1.60265835e-09] [-3.01842310e-09 -1.74268739e-09 -1.60265835e-09] [-2.47916638e-25 3.48537478e-09 -1.60265835e-09] [ 3.01842310e-09 -1.74268739e-09 -1.60265835e-09] [ 3.01842310e-09 1.74268739e-09 -1.60265835e-09] [-1.65673668e-25 -3.48537478e-09 -1.60265835e-09] [-3.01842310e-09 1.74268739e-09 -1.60265835e-09] [ 8.41559571e-26 -4.41681971e-09 2.60019610e-09] [ 3.82507808e-09 2.20840986e-09 2.60019610e-09] [-3.82507808e-09 2.20840986e-09 2.60019610e-09] [-8.41559571e-26 4.41681971e-09 2.60019610e-09] [-3.82507808e-09 -2.20840986e-09 2.60019610e-09] [ 3.82507808e-09 -2.20840986e-09 2.60019610e-09] [-3.82507808e-09 -2.20840986e-09 -2.60019610e-09] [-8.41559571e-26 4.41681971e-09 -2.60019610e-09] [ 3.82507808e-09 -2.20840986e-09 -2.60019610e-09] [ 3.82507808e-09 2.20840986e-09 -2.60019610e-09] [ 4.97746263e-25 -4.41681971e-09 -2.60019610e-09] [-3.82507808e-09 2.20840986e-09 -2.60019610e-09] [-1.61182753e-09 -3.05623208e-09 -2.38071894e-09] [ 3.45268839e-09 1.32232458e-10 -2.38071894e-09] [-1.84086086e-09 2.92399963e-09 -2.38071894e-09] [ 1.61182753e-09 3.05623208e-09 -2.38071894e-09] [-3.45268839e-09 -1.32232458e-10 -2.38071894e-09] [ 1.84086086e-09 -2.92399963e-09 -2.38071894e-09] [-1.84086086e-09 -2.92399963e-09 2.38071894e-09] [-1.61182753e-09 3.05623208e-09 2.38071894e-09] [ 3.45268839e-09 -1.32232458e-10 2.38071894e-09] [ 1.84086086e-09 2.92399963e-09 2.38071894e-09] [ 1.61182753e-09 -3.05623208e-09 2.38071894e-09] [-3.45268839e-09 1.32232458e-10 2.38071894e-09] [ 1.61182753e-09 3.05623208e-09 2.38071894e-09] [-3.45268839e-09 -1.32232458e-10 2.38071894e-09] [ 1.84086086e-09 -2.92399963e-09 2.38071894e-09] [-1.61182753e-09 -3.05623208e-09 2.38071894e-09] [ 3.45268839e-09 1.32232458e-10 2.38071894e-09] [-1.84086086e-09 2.92399963e-09 2.38071894e-09] [ 1.84086086e-09 2.92399963e-09 -2.38071894e-09] [ 1.61182753e-09 -3.05623208e-09 -2.38071894e-09] [-3.45268839e-09 1.32232458e-10 -2.38071894e-09] [-1.84086086e-09 -2.92399963e-09 -2.38071894e-09] [-1.61182753e-09 3.05623208e-09 -2.38071894e-09] [ 3.45268839e-09 -1.32232458e-10 -2.38071894e-09]] stress = [ 1.99605325e-11 1.99605325e-11 2.20380569e-11 1.90113938e-33 2.82246000e-34 -6.28269709e-27] energy per atom = -4.587681979001611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0