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 16:07:59 -92.724739 11.0347 BFGS: 1 16:07:59 -95.334510 8.4090 BFGS: 2 16:07:59 -97.528288 6.9057 BFGS: 3 16:07:59 -99.061829 5.1632 BFGS: 4 16:07:59 -100.048129 3.4987 BFGS: 5 16:08:00 -100.785217 1.9623 BFGS: 6 16:08:00 -101.369331 1.3037 BFGS: 7 16:08:00 -101.893658 1.2353 BFGS: 8 16:08:00 -102.321171 1.0729 BFGS: 9 16:08:00 -102.589715 0.8352 BFGS: 10 16:08:00 -102.654057 0.5870 BFGS: 11 16:08:00 -102.674770 0.6172 BFGS: 12 16:08:00 -102.745222 0.6395 BFGS: 13 16:08:00 -102.787704 0.6177 BFGS: 14 16:08:00 -102.818236 0.5790 BFGS: 15 16:08:00 -102.841576 0.5339 BFGS: 16 16:08:00 -102.860648 0.4878 BFGS: 17 16:08:00 -102.877630 0.4435 BFGS: 18 16:08:00 -102.864693 0.9764 BFGS: 19 16:08:00 -102.905853 0.3983 BFGS: 20 16:08:00 -102.927068 0.3754 BFGS: 21 16:08:00 -102.954473 0.3502 BFGS: 22 16:08:00 -102.975289 0.3290 BFGS: 23 16:08:00 -102.992471 0.3088 BFGS: 24 16:08:00 -103.008031 0.2886 BFGS: 25 16:08:00 -103.023080 0.2749 BFGS: 26 16:08:00 -103.038126 0.2833 BFGS: 27 16:08:00 -103.053355 0.2861 BFGS: 28 16:08:00 -103.068790 0.2843 BFGS: 29 16:08:00 -103.084006 0.2648 BFGS: 30 16:08:00 -103.099310 0.2643 BFGS: 31 16:08:00 -103.115137 0.2559 BFGS: 32 16:08:00 -103.130941 0.2444 BFGS: 33 16:08:00 -103.146459 0.2314 BFGS: 34 16:08:00 -103.161450 0.2172 BFGS: 35 16:08:00 -103.175661 0.2017 BFGS: 36 16:08:00 -103.188827 0.1851 BFGS: 37 16:08:00 -103.200680 0.1671 BFGS: 38 16:08:00 -103.210960 0.1503 BFGS: 39 16:08:00 -103.219412 0.1430 BFGS: 40 16:08:00 -103.225800 0.1331 BFGS: 41 16:08:00 -103.229912 0.1195 BFGS: 42 16:08:00 -103.231559 0.1112 BFGS: 43 16:08:00 -103.232437 0.1055 BFGS: 44 16:08:00 -103.234300 0.0879 BFGS: 45 16:08:00 -103.235242 0.0761 BFGS: 46 16:08:00 -103.236206 0.0638 BFGS: 47 16:08:00 -103.237484 0.0681 BFGS: 48 16:08:00 -103.239526 0.0678 BFGS: 49 16:08:00 -103.241402 0.0484 BFGS: 50 16:08:00 -103.242221 0.0228 BFGS: 51 16:08:00 -103.242368 0.0113 BFGS: 52 16:08:00 -103.242391 0.0085 BFGS: 53 16:08:00 -103.242404 0.0073 BFGS: 54 16:08:00 -103.242418 0.0064 BFGS: 55 16:08:00 -103.242434 0.0060 BFGS: 56 16:08:00 -103.242460 0.0071 BFGS: 57 16:08:00 -103.242497 0.0066 BFGS: 58 16:08:00 -103.242530 0.0038 BFGS: 59 16:08:00 -103.242542 0.0010 BFGS: 60 16:08:00 -103.242543 0.0001 BFGS: 61 16:08:00 -103.242543 0.0000 BFGS: 62 16:08:00 -103.242543 0.0000 BFGS: 63 16:08:00 -103.242543 0.0000 BFGS: 64 16:08:00 -103.242543 0.0000 BFGS: 65 16:08:00 -103.242543 0.0000 BFGS: 66 16:08:00 -103.242543 0.0000 BFGS: 67 16:08:00 -103.242543 0.0000 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