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 15:46:39 -311.726689 0.281050 BFGS: 1 15:46:39 -311.732948 0.278856 BFGS: 2 15:46:41 -311.764160 0.256499 BFGS: 3 15:46:42 -311.774038 0.246736 BFGS: 4 15:46:45 -311.802135 0.218903 BFGS: 5 15:46:47 -311.826043 0.191169 BFGS: 6 15:46:49 -311.845725 0.163585 BFGS: 7 15:46:51 -311.862190 0.137281 BFGS: 8 15:46:53 -311.877808 0.136433 BFGS: 9 15:46:55 -311.894597 0.158755 BFGS: 10 15:46:56 -311.912966 0.161394 BFGS: 11 15:46:59 -311.931871 0.140767 BFGS: 12 15:47:01 -311.948691 0.099150 BFGS: 13 15:47:02 -311.956558 0.091120 BFGS: 14 15:47:03 -311.959320 0.065982 BFGS: 15 15:47:04 -311.961223 0.028796 BFGS: 16 15:47:06 -311.961870 0.018395 BFGS: 17 15:47:07 -311.962213 0.012078 BFGS: 18 15:47:08 -311.962306 0.008182 BFGS: 19 15:47:09 -311.962333 0.004139 BFGS: 20 15:47:09 -311.962342 0.002624 BFGS: 21 15:47:10 -311.962346 0.002358 BFGS: 22 15:47:11 -311.962348 0.002332 BFGS: 23 15:47:12 -311.962350 0.002174 BFGS: 24 15:47:13 -311.962351 0.002251 BFGS: 25 15:47:14 -311.962351 0.002328 BFGS: 26 15:47:15 -311.962351 0.002359 BFGS: 27 15:47:16 -311.962352 0.002341 BFGS: 28 15:47:16 -311.962353 0.002240 BFGS: 29 15:47:17 -311.962354 0.002611 BFGS: 30 15:47:18 -311.962357 0.003701 BFGS: 31 15:47:18 -311.962362 0.004063 BFGS: 32 15:47:19 -311.962367 0.003579 BFGS: 33 15:47:20 -311.962372 0.002904 BFGS: 34 15:47:21 -311.962374 0.001275 BFGS: 35 15:47:21 -311.962374 0.000673 BFGS: 36 15:47:22 -311.962375 0.000324 BFGS: 37 15:47:22 -311.962375 0.000092 BFGS: 38 15:47:23 -311.962375 0.000075 BFGS: 39 15:47:23 -311.962375 0.000053 BFGS: 40 15:47:24 -311.962375 0.000028 BFGS: 41 15:47:24 -311.962375 0.000017 BFGS: 42 15:47:24 -311.962375 0.000010 BFGS: 43 15:47:25 -311.962375 0.000006 BFGS: 44 15:47:25 -311.962375 0.000003 BFGS: 45 15:47:26 -311.962375 0.000001 BFGS: 46 15:47:27 -311.962375 0.000001 BFGS: 47 15:47:29 -311.962375 0.000001 BFGS: 48 15:47:30 -311.962375 0.000000 BFGS: 49 15:47:31 -311.962375 0.000000 BFGS: 50 15:47:31 -311.962375 0.000000 BFGS: 51 15:47:32 -311.962375 0.000000 Minimization converged after 51 steps. Maximum force component: 8.11604065897864e-09 eV/Angstrom Maximum stress component: 2.203777389027532e-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 = [[0.00000000e+00 0.00000000e+00 3.18295763e-01] [0.00000000e+00 0.00000000e+00 8.18295763e-01] [0.00000000e+00 0.00000000e+00 6.81704237e-01] [0.00000000e+00 3.90044721e-35 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, -2.2384080271315723e-18, 4.8813413037549055e-39], [-5.165866613045665, 8.947543438918846, 5.065731585356949e-38], [-3.033273386274039e-37, -4.168386660325675e-36, 16.90750292374534]]) forces = [[-8.48989628e-31 -2.71601247e-46 1.10239504e-09] [ 9.12663850e-31 -4.04385622e-31 1.10239504e-09] [ 9.33888590e-31 -4.41147951e-31 -1.10239504e-09] [ 3.39595851e-31 8.82295902e-31 -1.10239504e-09] [ 1.45605003e-46 2.00093389e-45 -8.11604066e-09] [-4.24494814e-32 7.35246585e-32 -8.11604066e-09] [-4.24494814e-32 -7.35246585e-32 8.11604066e-09] [-8.48989628e-32 -2.00091550e-45 8.11604066e-09] [ 4.47760419e-26 3.98813574e-10 -3.47335106e-31] [-3.45382686e-10 -1.99406787e-10 -4.16802127e-31] [ 3.45382686e-10 -1.99406787e-10 -2.77868085e-31] [ 6.92274634e-27 -3.98813574e-10 -2.36670522e-48] [ 3.45382686e-10 1.99406787e-10 1.38934042e-31] [-3.45382686e-10 1.99406787e-10 2.77868085e-31] [ 1.03984465e-26 5.15896772e-09 1.11147234e-30] [-4.46779710e-09 -2.57948386e-09 -6.94670212e-31] [ 4.46779710e-09 -2.57948386e-09 -9.03071275e-31] [ 9.37329948e-25 -5.15896772e-09 -5.55736169e-31] [ 4.46779710e-09 2.57948386e-09 5.55736169e-31] [-4.46779710e-09 2.57948386e-09 1.31967381e-47] [-9.77783530e-25 -3.48542565e-09 1.60267686e-09] [ 3.01846715e-09 1.74271282e-09 1.60267686e-09] [-3.01846715e-09 1.74271282e-09 1.60267686e-09] [ 3.00551348e-26 3.48542565e-09 1.60267686e-09] [-3.01846715e-09 -1.74271282e-09 1.60267686e-09] [ 3.01846715e-09 -1.74271282e-09 1.60267686e-09] [-3.01846715e-09 -1.74271282e-09 -1.60267686e-09] [ 5.64193224e-25 3.48542565e-09 -1.60267686e-09] [ 3.01846715e-09 -1.74271282e-09 -1.60267686e-09] [ 3.01846715e-09 1.74271282e-09 -1.60267686e-09] [-4.43645441e-25 -3.48542565e-09 -1.60267686e-09] [-3.01846715e-09 1.74271282e-09 -1.60267686e-09] [ 4.32954862e-25 -4.41679435e-09 2.60023109e-09] [ 3.82505611e-09 2.20839717e-09 2.60023109e-09] [-3.82505611e-09 2.20839717e-09 2.60023109e-09] [-1.93645555e-26 4.41679435e-09 2.60023109e-09] [-3.82505611e-09 -2.20839717e-09 2.60023109e-09] [ 3.82505611e-09 -2.20839717e-09 2.60023109e-09] [-3.82505611e-09 -2.20839717e-09 -2.60023109e-09] [-4.32954862e-25 4.41679435e-09 -2.60023109e-09] [ 3.82505611e-09 -2.20839717e-09 -2.60023109e-09] [ 3.82505611e-09 2.20839717e-09 -2.60023109e-09] [ 4.32954862e-25 -4.41679435e-09 -2.60023109e-09] [-3.82505611e-09 2.20839717e-09 -2.60023109e-09] [-1.61182624e-09 -3.05624926e-09 -2.38071270e-09] [ 3.45270262e-09 1.32242161e-10 -2.38071270e-09] [-1.84087638e-09 2.92400710e-09 -2.38071270e-09] [ 1.61182624e-09 3.05624926e-09 -2.38071270e-09] [-3.45270262e-09 -1.32242161e-10 -2.38071270e-09] [ 1.84087638e-09 -2.92400710e-09 -2.38071270e-09] [-1.84087638e-09 -2.92400710e-09 2.38071270e-09] [-1.61182624e-09 3.05624926e-09 2.38071270e-09] [ 3.45270262e-09 -1.32242161e-10 2.38071270e-09] [ 1.84087638e-09 2.92400710e-09 2.38071270e-09] [ 1.61182624e-09 -3.05624926e-09 2.38071270e-09] [-3.45270262e-09 1.32242161e-10 2.38071270e-09] [ 1.61182624e-09 3.05624926e-09 2.38071270e-09] [-3.45270262e-09 -1.32242161e-10 2.38071270e-09] [ 1.84087638e-09 -2.92400710e-09 2.38071270e-09] [-1.61182624e-09 -3.05624926e-09 2.38071270e-09] [ 3.45270262e-09 1.32242161e-10 2.38071270e-09] [-1.84087638e-09 2.92400710e-09 2.38071270e-09] [ 1.84087638e-09 2.92400710e-09 -2.38071270e-09] [ 1.61182624e-09 -3.05624926e-09 -2.38071270e-09] [-3.45270262e-09 1.32242161e-10 -2.38071270e-09] [-1.84087638e-09 -2.92400710e-09 -2.38071270e-09] [-1.61182624e-09 3.05624926e-09 -2.38071270e-09] [ 3.45270262e-09 -1.32242161e-10 -2.38071270e-09]] stress = [ 1.99604504e-11 1.99604504e-11 2.20377739e-11 3.80227876e-34 9.40820000e-35 -4.78137850e-27] energy per atom = -4.5876819790016095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0