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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 15:39:26 -311.726690 0.2810 BFGS: 1 15:39:26 -311.732949 0.2789 BFGS: 2 15:39:26 -311.764161 0.2565 BFGS: 3 15:39:27 -311.774039 0.2467 BFGS: 4 15:39:27 -311.802136 0.2189 BFGS: 5 15:39:27 -311.826044 0.1912 BFGS: 6 15:39:27 -311.845726 0.1636 BFGS: 7 15:39:27 -311.862191 0.1373 BFGS: 8 15:39:28 -311.877809 0.1364 BFGS: 9 15:39:28 -311.894598 0.1588 BFGS: 10 15:39:28 -311.912967 0.1614 BFGS: 11 15:39:28 -311.931872 0.1408 BFGS: 12 15:39:28 -311.948692 0.0991 BFGS: 13 15:39:29 -311.956559 0.0911 BFGS: 14 15:39:29 -311.959321 0.0660 BFGS: 15 15:39:29 -311.961225 0.0288 BFGS: 16 15:39:29 -311.961871 0.0184 BFGS: 17 15:39:29 -311.962214 0.0121 BFGS: 18 15:39:30 -311.962307 0.0082 BFGS: 19 15:39:30 -311.962335 0.0041 BFGS: 20 15:39:30 -311.962344 0.0026 BFGS: 21 15:39:30 -311.962347 0.0024 BFGS: 22 15:39:30 -311.962349 0.0023 BFGS: 23 15:39:31 -311.962351 0.0022 BFGS: 24 15:39:31 -311.962352 0.0023 BFGS: 25 15:39:31 -311.962352 0.0023 BFGS: 26 15:39:31 -311.962353 0.0024 BFGS: 27 15:39:31 -311.962353 0.0023 BFGS: 28 15:39:31 -311.962354 0.0022 BFGS: 29 15:39:32 -311.962356 0.0026 BFGS: 30 15:39:32 -311.962358 0.0037 BFGS: 31 15:39:32 -311.962363 0.0041 BFGS: 32 15:39:32 -311.962369 0.0036 BFGS: 33 15:39:32 -311.962373 0.0029 BFGS: 34 15:39:32 -311.962375 0.0013 BFGS: 35 15:39:32 -311.962376 0.0007 BFGS: 36 15:39:32 -311.962376 0.0003 BFGS: 37 15:39:33 -311.962376 0.0001 BFGS: 38 15:39:33 -311.962376 0.0001 BFGS: 39 15:39:33 -311.962376 0.0001 BFGS: 40 15:39:33 -311.962376 0.0000 BFGS: 41 15:39:33 -311.962376 0.0000 BFGS: 42 15:39:33 -311.962376 0.0000 BFGS: 43 15:39:33 -311.962376 0.0000 BFGS: 44 15:39:33 -311.962376 0.0000 BFGS: 45 15:39:34 -311.962376 0.0000 BFGS: 46 15:39:34 -311.962376 0.0000 BFGS: 47 15:39:34 -311.962376 0.0000 BFGS: 48 15:39:34 -311.962376 0.0000 BFGS: 49 15:39:34 -311.962376 0.0000 BFGS: 50 15:39:34 -311.962376 0.0000 BFGS: 51 15:39:35 -311.962376 0.0000 Minimization converged after 51 steps. Maximum force component: 8.116293390841857e-09 eV/Angstrom Maximum stress component: 2.2037779359883023e-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 = [[9.70383106e-36 1.78567846e-35 3.18295763e-01] [1.01075367e-36 6.95656753e-37 8.18295763e-01] [5.68523423e-37 2.04202270e-35 6.81704237e-01] [0.00000000e+00 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 6.90518530e-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] [6.90518530e-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 8.45460071e-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] [8.45460071e-02 5.42273004e-01 1.34722505e-01] [4.57726996e-01 5.42273004e-01 1.34722505e-01] [8.45460071e-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 8.45460071e-02 8.65277495e-01] [5.42273004e-01 4.57726996e-01 8.65277495e-01] [8.76359987e-01 7.52719975e-01 1.38958675e-01] [2.47280025e-01 1.23640013e-01 1.38958675e-01] [8.76359987e-01 1.23640013e-01 1.38958675e-01] [1.23640013e-01 2.47280025e-01 6.38958675e-01] [7.52719975e-01 8.76359987e-01 6.38958675e-01] [1.23640013e-01 8.76359987e-01 6.38958675e-01] [7.52719975e-01 8.76359987e-01 8.61041325e-01] [1.23640013e-01 2.47280025e-01 8.61041325e-01] [1.23640013e-01 8.76359987e-01 8.61041325e-01] [2.47280025e-01 1.23640013e-01 3.61041325e-01] [8.76359987e-01 7.52719975e-01 3.61041325e-01] [8.76359987e-01 1.23640013e-01 3.61041325e-01] [2.80621664e-01 9.50304762e-01 6.45288068e-02] [4.96952376e-02 3.30316901e-01 6.45288068e-02] [6.69683099e-01 7.19378336e-01 6.45288068e-02] [7.19378336e-01 4.96952376e-02 5.64528807e-01] [9.50304762e-01 6.69683099e-01 5.64528807e-01] [3.30316901e-01 2.80621664e-01 5.64528807e-01] [9.50304762e-01 2.80621664e-01 9.35471193e-01] [3.30316901e-01 4.96952376e-02 9.35471193e-01] [7.19378336e-01 6.69683099e-01 9.35471193e-01] [4.96952376e-02 7.19378336e-01 4.35471193e-01] [6.69683099e-01 9.50304762e-01 4.35471193e-01] [2.80621664e-01 3.30316901e-01 4.35471193e-01] [7.19378336e-01 4.96952376e-02 9.35471193e-01] [9.50304762e-01 6.69683099e-01 9.35471193e-01] [3.30316901e-01 2.80621664e-01 9.35471193e-01] [2.80621664e-01 9.50304762e-01 4.35471193e-01] [4.96952376e-02 3.30316901e-01 4.35471193e-01] [6.69683099e-01 7.19378336e-01 4.35471193e-01] [4.96952376e-02 7.19378336e-01 6.45288068e-02] [6.69683099e-01 9.50304762e-01 6.45288068e-02] [2.80621664e-01 3.30316901e-01 6.45288068e-02] [9.50304762e-01 2.80621664e-01 5.64528807e-01] [3.30316901e-01 4.96952376e-02 5.64528807e-01] [7.19378336e-01 6.69683099e-01 5.64528807e-01]] cellpar = Cell([[10.331733163560887, -1.4966392134572988e-18, 1.7346763267939152e-39], [-5.165866581780444, 8.947543384765902, 2.310513583842231e-38], [8.831759040073425e-38, -4.96051612999178e-38, 16.907502822685114]]) forces = [[ 5.09393773e-31 -2.94098632e-31 1.10187620e-09] [ 1.69797924e-31 2.94098632e-31 1.10187620e-09] [-1.48573184e-30 -3.67623290e-31 -1.10187620e-09] [ 5.09393773e-31 -2.94098632e-31 -1.10187620e-09] [-8.48989622e-32 -7.35246581e-32 -8.11629339e-09] [-6.36742217e-32 1.10286987e-31 -8.11629339e-09] [-4.24494811e-32 7.35246581e-32 8.11629339e-09] [ 1.69797924e-31 -2.94098632e-31 8.11629339e-09] [ 1.15496354e-26 3.98894966e-10 1.38934041e-31] [-3.45453174e-10 -1.99447483e-10 6.94670207e-32] [ 3.45453174e-10 -1.99447483e-10 -2.77868083e-31] [ 6.76552258e-27 -3.98894966e-10 -1.06872901e-48] [ 3.45453174e-10 1.99447483e-10 -2.77868083e-31] [-3.45453174e-10 1.99447483e-10 -2.77868083e-31] [ 9.73152629e-25 5.15874486e-09 -5.55736166e-31] [-4.46760410e-09 -2.57937243e-09 1.38934041e-31] [ 4.46760410e-09 -2.57937243e-09 -6.16061546e-48] [-9.73152629e-25 -5.15874486e-09 -1.38214336e-47] [ 4.46760410e-09 2.57937243e-09 7.66081818e-48] [-4.46760410e-09 2.57937243e-09 5.55736166e-31] [ 5.55080488e-26 -3.48548362e-09 1.60277792e-09] [ 3.01851736e-09 1.74274181e-09 1.60277792e-09] [-3.01851736e-09 1.74274181e-09 1.60277792e-09] [-4.69098355e-25 3.48548362e-09 1.60277792e-09] [-3.01851736e-09 -1.74274181e-09 1.60277792e-09] [ 3.01851736e-09 -1.74274181e-09 1.60277792e-09] [-3.01851736e-09 -1.74274181e-09 -1.60277792e-09] [-5.55080488e-26 3.48548362e-09 -1.60277792e-09] [ 3.01851736e-09 -1.74274181e-09 -1.60277792e-09] [ 3.01851736e-09 1.74274181e-09 -1.60277792e-09] [ 4.69098355e-25 -3.48548362e-09 -1.60277792e-09] [-3.01851736e-09 1.74274181e-09 -1.60277792e-09] [-4.60044683e-25 -4.41664930e-09 2.60011980e-09] [ 3.82493049e-09 2.20832465e-09 2.60011980e-09] [-3.82493049e-09 2.20832465e-09 2.60011980e-09] [ 4.60044683e-25 4.41664930e-09 2.60011980e-09] [-3.82493049e-09 -2.20832465e-09 2.60011980e-09] [ 3.82493049e-09 -2.20832465e-09 2.60011980e-09] [-3.82493049e-09 -2.20832465e-09 -2.60011980e-09] [ 4.60044683e-25 4.41664930e-09 -2.60011980e-09] [ 3.82493049e-09 -2.20832465e-09 -2.60011980e-09] [ 3.82493049e-09 2.20832465e-09 -2.60011980e-09] [-4.60044683e-25 -4.41664930e-09 -2.60011980e-09] [-3.82493049e-09 2.20832465e-09 -2.60011980e-09] [-1.61171970e-09 -3.05621781e-09 -2.38080367e-09] [ 3.45262211e-09 1.32318704e-10 -2.38080367e-09] [-1.84090242e-09 2.92389911e-09 -2.38080367e-09] [ 1.61171970e-09 3.05621781e-09 -2.38080367e-09] [-3.45262211e-09 -1.32318704e-10 -2.38080367e-09] [ 1.84090242e-09 -2.92389911e-09 -2.38080367e-09] [-1.84090242e-09 -2.92389911e-09 2.38080367e-09] [-1.61171970e-09 3.05621781e-09 2.38080367e-09] [ 3.45262211e-09 -1.32318704e-10 2.38080367e-09] [ 1.84090242e-09 2.92389911e-09 2.38080367e-09] [ 1.61171970e-09 -3.05621781e-09 2.38080367e-09] [-3.45262211e-09 1.32318704e-10 2.38080367e-09] [ 1.61171970e-09 3.05621781e-09 2.38080367e-09] [-3.45262211e-09 -1.32318704e-10 2.38080367e-09] [ 1.84090242e-09 -2.92389911e-09 2.38080367e-09] [-1.61171970e-09 -3.05621781e-09 2.38080367e-09] [ 3.45262211e-09 1.32318704e-10 2.38080367e-09] [-1.84090242e-09 2.92389911e-09 2.38080367e-09] [ 1.84090242e-09 2.92389911e-09 -2.38080367e-09] [ 1.61171970e-09 -3.05621781e-09 -2.38080367e-09] [-3.45262211e-09 1.32318704e-10 -2.38080367e-09] [-1.84090242e-09 -2.92389911e-09 -2.38080367e-09] [-1.61171970e-09 3.05621781e-09 -2.38080367e-09] [ 3.45262211e-09 -1.32318704e-10 -2.38080367e-09]] stress = [ 1.99572737e-11 1.99572737e-11 2.20377794e-11 -2.60727690e-33 -1.30865980e-48 5.14077605e-27] energy per atom = -4.587681998243609 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0