element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:18:10 -341.981543 3.3155 BFGS: 1 18:18:10 -351.175733 4.1393 BFGS: 2 18:18:10 -357.075836 0.7584 BFGS: 3 18:18:10 -357.449201 0.8425 BFGS: 4 18:18:10 -357.978370 0.7085 BFGS: 5 18:18:10 -358.123343 0.6461 BFGS: 6 18:18:11 -358.251269 0.5865 BFGS: 7 18:18:11 -358.323828 0.5617 BFGS: 8 18:18:11 -358.403892 0.5419 BFGS: 9 18:18:11 -358.485313 0.5198 BFGS: 10 18:18:11 -358.567044 0.4928 BFGS: 11 18:18:11 -358.649192 0.4659 BFGS: 12 18:18:11 -358.729607 0.4692 BFGS: 13 18:18:11 -358.806044 0.4488 BFGS: 14 18:18:11 -358.876474 0.4104 BFGS: 15 18:18:11 -358.939144 0.3583 BFGS: 16 18:18:11 -358.992626 0.2955 BFGS: 17 18:18:11 -359.035887 0.2445 BFGS: 18 18:18:11 -359.068408 0.2076 BFGS: 19 18:18:12 -359.090490 0.1715 BFGS: 20 18:18:12 -359.104201 0.1367 BFGS: 21 18:18:12 -359.113572 0.1164 BFGS: 22 18:18:13 -359.133343 0.1517 BFGS: 23 18:18:13 -359.158857 0.2046 BFGS: 24 18:18:14 -359.189130 0.2287 BFGS: 25 18:18:14 -359.220754 0.2164 BFGS: 26 18:18:15 -359.247762 0.1525 BFGS: 27 18:18:15 -359.257805 0.0631 BFGS: 28 18:18:15 -359.259798 0.0235 BFGS: 29 18:18:15 -359.260310 0.0037 BFGS: 30 18:18:16 -359.260356 0.0016 BFGS: 31 18:18:16 -359.260364 0.0004 BFGS: 32 18:18:16 -359.260365 0.0001 BFGS: 33 18:18:17 -359.260365 0.0000 BFGS: 34 18:18:17 -359.260365 0.0000 BFGS: 35 18:18:17 -359.260365 0.0000 BFGS: 36 18:18:18 -359.260365 0.0000 BFGS: 37 18:18:18 -359.260365 0.0000 BFGS: 38 18:18:18 -359.260365 0.0000 BFGS: 39 18:18:18 -359.260365 0.0000 Minimization converged after 39 steps. Maximum force component: 7.284052528344793e-09 eV/Angstrom Maximum stress component: 3.0882945799949667e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.05274935e-33 2.05432527e-33 2.05432527e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.06527485e-01 1.06527485e-01 1.06527485e-01] [8.93472515e-01 8.93472515e-01 1.06527485e-01] [8.93472515e-01 1.06527485e-01 8.93472515e-01] [1.06527485e-01 8.93472515e-01 8.93472515e-01] [6.06527485e-01 6.06527485e-01 6.06527485e-01] [3.93472515e-01 3.93472515e-01 6.06527485e-01] [3.93472515e-01 6.06527485e-01 3.93472515e-01] [6.06527485e-01 3.93472515e-01 3.93472515e-01] [6.74429052e-02 6.74429052e-02 2.85905415e-01] [9.32557095e-01 9.32557095e-01 2.85905415e-01] [9.32557095e-01 6.74429052e-02 7.14094585e-01] [6.74429052e-02 9.32557095e-01 7.14094585e-01] [2.85905415e-01 6.74429052e-02 6.74429052e-02] [2.85905415e-01 9.32557095e-01 9.32557095e-01] [7.14094585e-01 9.32557095e-01 6.74429052e-02] [7.14094585e-01 6.74429052e-02 9.32557095e-01] [6.74429052e-02 2.85905415e-01 6.74429052e-02] [9.32557095e-01 2.85905415e-01 9.32557095e-01] [6.74429052e-02 7.14094585e-01 9.32557095e-01] [9.32557095e-01 7.14094585e-01 6.74429052e-02] [5.67442905e-01 5.67442905e-01 7.85905415e-01] [4.32557095e-01 4.32557095e-01 7.85905415e-01] [4.32557095e-01 5.67442905e-01 2.14094585e-01] [5.67442905e-01 4.32557095e-01 2.14094585e-01] [7.85905415e-01 5.67442905e-01 5.67442905e-01] [7.85905415e-01 4.32557095e-01 4.32557095e-01] [2.14094585e-01 4.32557095e-01 5.67442905e-01] [2.14094585e-01 5.67442905e-01 4.32557095e-01] [5.67442905e-01 7.85905415e-01 5.67442905e-01] [4.32557095e-01 7.85905415e-01 4.32557095e-01] [5.67442905e-01 2.14094585e-01 4.32557095e-01] [4.32557095e-01 2.14094585e-01 5.67442905e-01] [5.20537622e-01 8.62282524e-01 7.33410286e-01] [4.79462378e-01 1.37717476e-01 7.33410286e-01] [4.79462378e-01 8.62282524e-01 2.66589714e-01] [5.20537622e-01 1.37717476e-01 2.66589714e-01] [7.33410286e-01 5.20537622e-01 8.62282524e-01] [7.33410286e-01 4.79462378e-01 1.37717476e-01] [2.66589714e-01 4.79462378e-01 8.62282524e-01] [2.66589714e-01 5.20537622e-01 1.37717476e-01] [8.62282524e-01 7.33410286e-01 5.20537622e-01] [1.37717476e-01 7.33410286e-01 4.79462378e-01] [8.62282524e-01 2.66589714e-01 4.79462378e-01] [1.37717476e-01 2.66589714e-01 5.20537622e-01] [8.62282524e-01 5.20537622e-01 7.33410286e-01] [1.37717476e-01 4.79462378e-01 7.33410286e-01] [8.62282524e-01 4.79462378e-01 2.66589714e-01] [1.37717476e-01 5.20537622e-01 2.66589714e-01] [5.20537622e-01 7.33410286e-01 8.62282524e-01] [4.79462378e-01 7.33410286e-01 1.37717476e-01] [4.79462378e-01 2.66589714e-01 8.62282524e-01] [5.20537622e-01 2.66589714e-01 1.37717476e-01] [7.33410286e-01 8.62282524e-01 5.20537622e-01] [7.33410286e-01 1.37717476e-01 4.79462378e-01] [2.66589714e-01 8.62282524e-01 4.79462378e-01] [2.66589714e-01 1.37717476e-01 5.20537622e-01] [2.05376218e-02 3.62282524e-01 2.33410286e-01] [9.79462378e-01 6.37717476e-01 2.33410286e-01] [9.79462378e-01 3.62282524e-01 7.66589714e-01] [2.05376218e-02 6.37717476e-01 7.66589714e-01] [2.33410286e-01 2.05376218e-02 3.62282524e-01] [2.33410286e-01 9.79462378e-01 6.37717476e-01] [7.66589714e-01 9.79462378e-01 3.62282524e-01] [7.66589714e-01 2.05376218e-02 6.37717476e-01] [3.62282524e-01 2.33410286e-01 2.05376218e-02] [6.37717476e-01 2.33410286e-01 9.79462378e-01] [3.62282524e-01 7.66589714e-01 9.79462378e-01] [6.37717476e-01 7.66589714e-01 2.05376218e-02] [3.62282524e-01 2.05376218e-02 2.33410286e-01] [6.37717476e-01 9.79462378e-01 2.33410286e-01] [3.62282524e-01 9.79462378e-01 7.66589714e-01] [6.37717476e-01 2.05376218e-02 7.66589714e-01] [2.05376218e-02 2.33410286e-01 3.62282524e-01] [9.79462378e-01 2.33410286e-01 6.37717476e-01] [9.79462378e-01 7.66589714e-01 3.62282524e-01] [2.05376218e-02 7.66589714e-01 6.37717476e-01] [2.33410286e-01 3.62282524e-01 2.05376218e-02] [2.33410286e-01 6.37717476e-01 9.79462378e-01] [7.66589714e-01 3.62282524e-01 9.79462378e-01] [7.66589714e-01 6.37717476e-01 2.05376218e-02]] cellpar = Cell([[12.656441845830727, -4.8511654691903626e-32, -1.827615934996383e-32], [8.156080064264343e-32, 12.656441845830727, -5.32715534931936e-18], [9.880282847105769e-33, -5.327155349319225e-18, 12.656441845830727]]) forces = [[ 1.04001793e-31 1.04001793e-31 1.04001793e-31] [ 2.08003587e-31 2.08003587e-31 2.08003587e-31] [-3.85121886e-09 -3.85121886e-09 -3.85121886e-09] [ 3.85121886e-09 3.85121886e-09 -3.85121886e-09] [ 3.85121886e-09 -3.85121886e-09 3.85121886e-09] [-3.85121886e-09 3.85121886e-09 3.85121886e-09] [-3.85121886e-09 -3.85121886e-09 -3.85121886e-09] [ 3.85121886e-09 3.85121886e-09 -3.85121886e-09] [ 3.85121886e-09 -3.85121886e-09 3.85121886e-09] [-3.85121886e-09 3.85121886e-09 3.85121886e-09] [-3.15454711e-09 -3.15454711e-09 -3.28111535e-09] [ 3.15454711e-09 3.15454711e-09 -3.28111535e-09] [ 3.15454711e-09 -3.15454711e-09 3.28111535e-09] [-3.15454711e-09 3.15454711e-09 3.28111535e-09] [-3.28111535e-09 -3.15454711e-09 -3.15454711e-09] [-3.28111535e-09 3.15454711e-09 3.15454711e-09] [ 3.28111535e-09 3.15454711e-09 -3.15454711e-09] [ 3.28111535e-09 -3.15454711e-09 3.15454711e-09] [-3.15454711e-09 -3.28111535e-09 -3.15454711e-09] [ 3.15454711e-09 -3.28111535e-09 3.15454711e-09] [-3.15454711e-09 3.28111535e-09 3.15454711e-09] [ 3.15454711e-09 3.28111535e-09 -3.15454711e-09] [-3.15454711e-09 -3.15454711e-09 -3.28111535e-09] [ 3.15454711e-09 3.15454711e-09 -3.28111535e-09] [ 3.15454711e-09 -3.15454711e-09 3.28111535e-09] [-3.15454711e-09 3.15454711e-09 3.28111535e-09] [-3.28111535e-09 -3.15454711e-09 -3.15454711e-09] [-3.28111535e-09 3.15454711e-09 3.15454711e-09] [ 3.28111535e-09 3.15454711e-09 -3.15454711e-09] [ 3.28111535e-09 -3.15454711e-09 3.15454711e-09] [-3.15454711e-09 -3.28111535e-09 -3.15454711e-09] [ 3.15454711e-09 -3.28111535e-09 3.15454711e-09] [-3.15454711e-09 3.28111535e-09 3.15454711e-09] [ 3.15454711e-09 3.28111535e-09 -3.15454711e-09] [-1.61201868e-09 7.34847803e-10 7.28405253e-09] [ 1.61201868e-09 -7.34847803e-10 7.28405253e-09] [ 1.61201868e-09 7.34847803e-10 -7.28405253e-09] [-1.61201868e-09 -7.34847803e-10 -7.28405253e-09] [ 7.28405253e-09 -1.61201868e-09 7.34847803e-10] [ 7.28405253e-09 1.61201868e-09 -7.34847803e-10] [-7.28405253e-09 1.61201868e-09 7.34847803e-10] [-7.28405253e-09 -1.61201868e-09 -7.34847803e-10] [ 7.34847803e-10 7.28405253e-09 -1.61201868e-09] [-7.34847803e-10 7.28405253e-09 1.61201868e-09] [ 7.34847803e-10 -7.28405253e-09 1.61201868e-09] [-7.34847803e-10 -7.28405253e-09 -1.61201868e-09] [ 7.34847803e-10 -1.61201868e-09 7.28405253e-09] [-7.34847803e-10 1.61201868e-09 7.28405253e-09] [ 7.34847803e-10 1.61201868e-09 -7.28405253e-09] [-7.34847803e-10 -1.61201868e-09 -7.28405253e-09] [-1.61201868e-09 7.28405253e-09 7.34847803e-10] [ 1.61201868e-09 7.28405253e-09 -7.34847803e-10] [ 1.61201868e-09 -7.28405253e-09 7.34847803e-10] [-1.61201868e-09 -7.28405253e-09 -7.34847803e-10] [ 7.28405253e-09 7.34847803e-10 -1.61201868e-09] [ 7.28405253e-09 -7.34847803e-10 1.61201868e-09] [-7.28405253e-09 7.34847803e-10 1.61201868e-09] [-7.28405253e-09 -7.34847803e-10 -1.61201868e-09] [-1.61201868e-09 7.34847803e-10 7.28405253e-09] [ 1.61201868e-09 -7.34847803e-10 7.28405253e-09] [ 1.61201868e-09 7.34847803e-10 -7.28405253e-09] [-1.61201868e-09 -7.34847803e-10 -7.28405253e-09] [ 7.28405253e-09 -1.61201868e-09 7.34847803e-10] [ 7.28405253e-09 1.61201868e-09 -7.34847803e-10] [-7.28405253e-09 1.61201868e-09 7.34847803e-10] [-7.28405253e-09 -1.61201868e-09 -7.34847803e-10] [ 7.34847803e-10 7.28405253e-09 -1.61201868e-09] [-7.34847803e-10 7.28405253e-09 1.61201868e-09] [ 7.34847803e-10 -7.28405253e-09 1.61201868e-09] [-7.34847803e-10 -7.28405253e-09 -1.61201868e-09] [ 7.34847803e-10 -1.61201868e-09 7.28405253e-09] [-7.34847803e-10 1.61201868e-09 7.28405253e-09] [ 7.34847803e-10 1.61201868e-09 -7.28405253e-09] [-7.34847803e-10 -1.61201868e-09 -7.28405253e-09] [-1.61201868e-09 7.28405253e-09 7.34847803e-10] [ 1.61201868e-09 7.28405253e-09 -7.34847803e-10] [ 1.61201868e-09 -7.28405253e-09 7.34847803e-10] [-1.61201868e-09 -7.28405253e-09 -7.34847803e-10] [ 7.28405253e-09 7.34847803e-10 -1.61201868e-09] [ 7.28405253e-09 -7.34847803e-10 1.61201868e-09] [-7.28405253e-09 7.34847803e-10 1.61201868e-09] [-7.28405253e-09 -7.34847803e-10 -1.61201868e-09]] stress = [-3.08829458e-11 -3.08829458e-11 -3.08829458e-11 3.77854170e-27 -2.98661034e-60 5.57860220e-60] energy per atom = -4.3812239605661585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0