element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:16:09 -92.724739 11.034728 BFGS: 1 16:16:09 -95.334510 8.408999 BFGS: 2 16:16:10 -97.528288 6.905657 BFGS: 3 16:16:10 -99.061829 5.163152 BFGS: 4 16:16:10 -100.048129 3.498707 BFGS: 5 16:16:10 -100.785217 1.962303 BFGS: 6 16:16:10 -101.369331 1.303669 BFGS: 7 16:16:10 -101.893658 1.235338 BFGS: 8 16:16:11 -102.321171 1.072906 BFGS: 9 16:16:11 -102.589715 0.835213 BFGS: 10 16:16:11 -102.654057 0.587004 BFGS: 11 16:16:11 -102.674770 0.617171 BFGS: 12 16:16:11 -102.745222 0.639480 BFGS: 13 16:16:11 -102.787704 0.617674 BFGS: 14 16:16:12 -102.818236 0.579045 BFGS: 15 16:16:12 -102.841576 0.533895 BFGS: 16 16:16:13 -102.860648 0.487790 BFGS: 17 16:16:13 -102.877630 0.443486 BFGS: 18 16:16:13 -102.864693 0.976431 BFGS: 19 16:16:14 -102.905853 0.398255 BFGS: 20 16:16:14 -102.927068 0.375372 BFGS: 21 16:16:14 -102.954473 0.350230 BFGS: 22 16:16:14 -102.975289 0.328991 BFGS: 23 16:16:14 -102.992471 0.308816 BFGS: 24 16:16:15 -103.008031 0.288603 BFGS: 25 16:16:15 -103.023080 0.274930 BFGS: 26 16:16:15 -103.038126 0.283338 BFGS: 27 16:16:16 -103.053355 0.286061 BFGS: 28 16:16:16 -103.068790 0.284285 BFGS: 29 16:16:16 -103.084006 0.264772 BFGS: 30 16:16:16 -103.099310 0.264277 BFGS: 31 16:16:16 -103.115137 0.255862 BFGS: 32 16:16:17 -103.130941 0.244442 BFGS: 33 16:16:17 -103.146459 0.231443 BFGS: 34 16:16:17 -103.161450 0.217166 BFGS: 35 16:16:17 -103.175661 0.201704 BFGS: 36 16:16:17 -103.188827 0.185057 BFGS: 37 16:16:17 -103.200680 0.167141 BFGS: 38 16:16:17 -103.210960 0.150345 BFGS: 39 16:16:17 -103.219412 0.143025 BFGS: 40 16:16:17 -103.225800 0.133144 BFGS: 41 16:16:17 -103.229912 0.119496 BFGS: 42 16:16:17 -103.231559 0.111176 BFGS: 43 16:16:17 -103.232437 0.105524 BFGS: 44 16:16:17 -103.234300 0.087864 BFGS: 45 16:16:17 -103.235242 0.076052 BFGS: 46 16:16:17 -103.236206 0.063794 BFGS: 47 16:16:18 -103.237484 0.068064 BFGS: 48 16:16:18 -103.239526 0.067826 BFGS: 49 16:16:18 -103.241402 0.048351 BFGS: 50 16:16:18 -103.242221 0.022762 BFGS: 51 16:16:18 -103.242368 0.011278 BFGS: 52 16:16:18 -103.242391 0.008506 BFGS: 53 16:16:18 -103.242404 0.007273 BFGS: 54 16:16:18 -103.242418 0.006357 BFGS: 55 16:16:18 -103.242434 0.006014 BFGS: 56 16:16:18 -103.242460 0.007096 BFGS: 57 16:16:18 -103.242497 0.006637 BFGS: 58 16:16:18 -103.242530 0.003841 BFGS: 59 16:16:18 -103.242542 0.000958 BFGS: 60 16:16:19 -103.242543 0.000141 BFGS: 61 16:16:19 -103.242543 0.000021 BFGS: 62 16:16:19 -103.242543 0.000005 BFGS: 63 16:16:20 -103.242543 0.000001 BFGS: 64 16:16:20 -103.242543 0.000000 BFGS: 65 16:16:20 -103.242543 0.000000 BFGS: 66 16:16:20 -103.242543 0.000000 BFGS: 67 16:16:20 -103.242543 0.000000 Minimization converged after 67 steps. Maximum force component: 7.349673915764874e-09 eV/Angstrom Maximum stress component: 1.4038642611668014e-10 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'] basis = [[0. 0. 0.23866263] [0.66666667 0.33333333 0.57199596] [0.33333333 0.66666667 0.9053293 ] [1. 1. 0.76133737] [0.66666667 0.33333333 0.0946707 ] [0.33333333 0.66666667 0.42800404] [0.73265862 0.77249247 0.25507564] [0.22750753 0.96016614 0.25507564] [0.03983386 0.26734138 0.25507564] [0.39932528 0.10582581 0.58840898] [0.89417419 0.29349948 0.58840898] [0.70650052 0.60067472 0.58840898] [0.06599195 0.43915914 0.92174231] [0.56084086 0.62683281 0.92174231] [0.37316719 0.93400805 0.92174231] [0.26734138 0.22750753 0.74492436] [0.77249247 0.03983386 0.74492436] [0.96016614 0.73265862 0.74492436] [0.93400805 0.56084086 0.07825769] [0.43915914 0.37316719 0.07825769] [0.62683281 0.06599195 0.07825769] [0.60067472 0.89417419 0.41159102] [0.10582581 0.70650052 0.41159102] [0.29349948 0.39932528 0.41159102]] cellpar = Cell([[9.79273548613018, 1.1415393626914157e-13, -9.874480565606391e-17], [-4.8963677430651895, 8.480757703530033, -4.572774501878858e-16], [-5.869994357506509e-17, 4.537546181697014e-15, 5.271082992170666]]) forces = [[-8.18480737e-26 6.32687540e-24 7.34967392e-09] [-8.18484492e-26 6.32687530e-24 7.34967392e-09] [-8.18480737e-26 6.32687540e-24 7.34967392e-09] [ 8.18475909e-26 -6.32687530e-24 -7.34967392e-09] [ 8.18475909e-26 -6.32687530e-24 -7.34967392e-09] [ 8.18475909e-26 -6.32687530e-24 -7.34967392e-09] [-9.07989800e-10 6.10687722e-10 -7.96409561e-10] [-7.48761812e-11 -1.09168609e-09 -7.96409561e-10] [ 9.82865982e-10 4.80998372e-10 -7.96409561e-10] [-9.07989800e-10 6.10687722e-10 -7.96409561e-10] [-7.48761812e-11 -1.09168609e-09 -7.96409561e-10] [ 9.82865982e-10 4.80998372e-10 -7.96409561e-10] [-9.07989800e-10 6.10687722e-10 -7.96409561e-10] [-7.48761812e-11 -1.09168609e-09 -7.96409561e-10] [ 9.82865982e-10 4.80998372e-10 -7.96409561e-10] [ 9.07989800e-10 -6.10687722e-10 7.96409561e-10] [ 7.48761812e-11 1.09168609e-09 7.96409561e-10] [-9.82865982e-10 -4.80998372e-10 7.96409561e-10] [ 9.07989800e-10 -6.10687722e-10 7.96409561e-10] [ 7.48761812e-11 1.09168609e-09 7.96409561e-10] [-9.82865982e-10 -4.80998372e-10 7.96409561e-10] [ 9.07989800e-10 -6.10687722e-10 7.96409561e-10] [ 7.48761812e-11 1.09168609e-09 7.96409561e-10] [-9.82865982e-10 -4.80998372e-10 7.96409561e-10]] stress = [-2.59980965e-11 -2.59980965e-11 -1.40386426e-10 -3.73973860e-26 -1.95073626e-26 -6.24713575e-27] energy per atom = -4.301772632349167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0