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 09:35:58 -92.724739 11.034728 BFGS: 1 09:35:58 -95.334510 8.408999 BFGS: 2 09:35:58 -97.528288 6.905657 BFGS: 3 09:35:58 -99.061829 5.163152 BFGS: 4 09:35:58 -100.048129 3.498707 BFGS: 5 09:35:58 -100.785217 1.962303 BFGS: 6 09:35:58 -101.369331 1.303669 BFGS: 7 09:35:58 -101.893658 1.235338 BFGS: 8 09:35:58 -102.321171 1.072906 BFGS: 9 09:35:58 -102.589715 0.835213 BFGS: 10 09:35:58 -102.654057 0.587004 BFGS: 11 09:35:58 -102.674770 0.617171 BFGS: 12 09:35:58 -102.745222 0.639480 BFGS: 13 09:35:58 -102.787704 0.617674 BFGS: 14 09:35:58 -102.818236 0.579045 BFGS: 15 09:35:59 -102.841576 0.533895 BFGS: 16 09:35:59 -102.860648 0.487790 BFGS: 17 09:35:59 -102.877630 0.443486 BFGS: 18 09:35:59 -102.864693 0.976431 BFGS: 19 09:35:59 -102.905853 0.398255 BFGS: 20 09:35:59 -102.927068 0.375372 BFGS: 21 09:35:59 -102.954473 0.350230 BFGS: 22 09:35:59 -102.975289 0.328991 BFGS: 23 09:35:59 -102.992471 0.308816 BFGS: 24 09:35:59 -103.008031 0.288603 BFGS: 25 09:35:59 -103.023080 0.274930 BFGS: 26 09:35:59 -103.038126 0.283338 BFGS: 27 09:35:59 -103.053355 0.286061 BFGS: 28 09:35:59 -103.068790 0.284285 BFGS: 29 09:35:59 -103.084006 0.264772 BFGS: 30 09:35:59 -103.099310 0.264277 BFGS: 31 09:35:59 -103.115137 0.255862 BFGS: 32 09:35:59 -103.130941 0.244442 BFGS: 33 09:35:59 -103.146459 0.231443 BFGS: 34 09:35:59 -103.161450 0.217166 BFGS: 35 09:35:59 -103.175661 0.201704 BFGS: 36 09:35:59 -103.188827 0.185057 BFGS: 37 09:35:59 -103.200680 0.167141 BFGS: 38 09:35:59 -103.210960 0.150345 BFGS: 39 09:35:59 -103.219412 0.143025 BFGS: 40 09:35:59 -103.225800 0.133144 BFGS: 41 09:35:59 -103.229912 0.119496 BFGS: 42 09:35:59 -103.231559 0.111176 BFGS: 43 09:35:59 -103.232437 0.105524 BFGS: 44 09:35:59 -103.234300 0.087864 BFGS: 45 09:35:59 -103.235242 0.076052 BFGS: 46 09:35:59 -103.236206 0.063794 BFGS: 47 09:35:59 -103.237484 0.068064 BFGS: 48 09:35:59 -103.239526 0.067826 BFGS: 49 09:35:59 -103.241402 0.048351 BFGS: 50 09:35:59 -103.242221 0.022762 BFGS: 51 09:35:59 -103.242368 0.011278 BFGS: 52 09:36:00 -103.242391 0.008506 BFGS: 53 09:36:00 -103.242404 0.007273 BFGS: 54 09:36:00 -103.242418 0.006357 BFGS: 55 09:36:00 -103.242434 0.006014 BFGS: 56 09:36:00 -103.242460 0.007096 BFGS: 57 09:36:00 -103.242497 0.006637 BFGS: 58 09:36:00 -103.242530 0.003841 BFGS: 59 09:36:00 -103.242542 0.000958 BFGS: 60 09:36:00 -103.242543 0.000141 BFGS: 61 09:36:00 -103.242543 0.000021 BFGS: 62 09:36:00 -103.242543 0.000005 BFGS: 63 09:36:00 -103.242543 0.000001 BFGS: 64 09:36:00 -103.242543 0.000000 BFGS: 65 09:36:00 -103.242543 0.000000 BFGS: 66 09:36:00 -103.242543 0.000000 BFGS: 67 09:36:00 -103.242543 0.000000 Minimization converged after 67 steps. Maximum force component: 7.349674160939124e-09 eV/Angstrom Maximum stress component: 1.4038617351802457e-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 = [[7.23118750e-32 9.30177388e-32 2.38662632e-01] [6.66666667e-01 3.33333333e-01 5.71995965e-01] [3.33333333e-01 6.66666667e-01 9.05329298e-01] [1.00000000e+00 1.00000000e+00 7.61337368e-01] [6.66666667e-01 3.33333333e-01 9.46707018e-02] [3.33333333e-01 6.66666667e-01 4.28004035e-01] [7.32658617e-01 7.72492473e-01 2.55075642e-01] [2.27507527e-01 9.60166144e-01 2.55075642e-01] [3.98338562e-02 2.67341383e-01 2.55075642e-01] [3.99325283e-01 1.05825806e-01 5.88408975e-01] [8.94174194e-01 2.93499477e-01 5.88408975e-01] [7.06500523e-01 6.00674717e-01 5.88408975e-01] [6.59919500e-02 4.39159140e-01 9.21742309e-01] [5.60840860e-01 6.26832810e-01 9.21742309e-01] [3.73167190e-01 9.34008050e-01 9.21742309e-01] [2.67341383e-01 2.27507527e-01 7.44924358e-01] [7.72492473e-01 3.98338562e-02 7.44924358e-01] [9.60166144e-01 7.32658617e-01 7.44924358e-01] [9.34008050e-01 5.60840860e-01 7.82576913e-02] [4.39159140e-01 3.73167190e-01 7.82576913e-02] [6.26832810e-01 6.59919500e-02 7.82576913e-02] [6.00674717e-01 8.94174194e-01 4.11591025e-01] [1.05825806e-01 7.06500523e-01 4.11591025e-01] [2.93499477e-01 3.99325283e-01 4.11591025e-01]] cellpar = Cell([[9.79273548613018, 2.1976857958842832e-14, -9.87448056559854e-17], [-4.896367743065109, 8.480757703530083, -4.572774501879191e-16], [-5.869994357506284e-17, 4.537546181697021e-15, 5.271082992170666]]) forces = [[-8.18475936e-26 6.32687552e-24 7.34967416e-09] [-8.18477009e-26 6.32687533e-24 7.34967416e-09] [-8.18474863e-26 6.32687533e-24 7.34967416e-09] [ 8.18479691e-26 -6.32687579e-24 -7.34967416e-09] [ 8.18478082e-26 -6.32687552e-24 -7.34967416e-09] [ 8.18480228e-26 -6.32687552e-24 -7.34967416e-09] [-9.07985906e-10 6.10683074e-10 -7.96411407e-10] [-7.48741026e-11 -1.09168040e-09 -7.96411407e-10] [ 9.82860009e-10 4.80997324e-10 -7.96411407e-10] [-9.07985906e-10 6.10683074e-10 -7.96411407e-10] [-7.48741026e-11 -1.09168040e-09 -7.96411407e-10] [ 9.82860009e-10 4.80997324e-10 -7.96411407e-10] [-9.07985906e-10 6.10683074e-10 -7.96411407e-10] [-7.48741026e-11 -1.09168040e-09 -7.96411407e-10] [ 9.82860009e-10 4.80997324e-10 -7.96411407e-10] [ 9.07985906e-10 -6.10683074e-10 7.96411407e-10] [ 7.48741026e-11 1.09168040e-09 7.96411407e-10] [-9.82860009e-10 -4.80997324e-10 7.96411407e-10] [ 9.07985906e-10 -6.10683074e-10 7.96411407e-10] [ 7.48741026e-11 1.09168040e-09 7.96411407e-10] [-9.82860009e-10 -4.80997324e-10 7.96411407e-10] [ 9.07985906e-10 -6.10683074e-10 7.96411407e-10] [ 7.48741026e-11 1.09168040e-09 7.96411407e-10] [-9.82860009e-10 -4.80997324e-10 7.96411407e-10]] stress = [-2.59978062e-11 -2.59978062e-11 -1.40386174e-10 -3.73975254e-26 -1.95073179e-26 -3.12926505e-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