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 16:20:23 -341.981543 3.315475 BFGS: 1 16:20:24 -351.175733 4.139328 BFGS: 2 16:20:24 -357.075836 0.758369 BFGS: 3 16:20:24 -357.449201 0.842530 BFGS: 4 16:20:24 -357.978370 0.708545 BFGS: 5 16:20:24 -358.123343 0.646113 BFGS: 6 16:20:24 -358.251269 0.586486 BFGS: 7 16:20:24 -358.323828 0.561746 BFGS: 8 16:20:24 -358.403892 0.541943 BFGS: 9 16:20:24 -358.485313 0.519758 BFGS: 10 16:20:24 -358.567044 0.492820 BFGS: 11 16:20:24 -358.649192 0.465919 BFGS: 12 16:20:24 -358.729607 0.469245 BFGS: 13 16:20:24 -358.806044 0.448809 BFGS: 14 16:20:24 -358.876474 0.410437 BFGS: 15 16:20:24 -358.939144 0.358308 BFGS: 16 16:20:24 -358.992626 0.295498 BFGS: 17 16:20:25 -359.035887 0.244497 BFGS: 18 16:20:26 -359.068408 0.207574 BFGS: 19 16:20:26 -359.090490 0.171462 BFGS: 20 16:20:27 -359.104201 0.136750 BFGS: 21 16:20:27 -359.113572 0.116398 BFGS: 22 16:20:28 -359.133343 0.151713 BFGS: 23 16:20:28 -359.158857 0.204617 BFGS: 24 16:20:29 -359.189130 0.228685 BFGS: 25 16:20:29 -359.220754 0.216385 BFGS: 26 16:20:29 -359.247762 0.152478 BFGS: 27 16:20:30 -359.257805 0.063084 BFGS: 28 16:20:30 -359.259798 0.023460 BFGS: 29 16:20:31 -359.260310 0.003721 BFGS: 30 16:20:31 -359.260356 0.001646 BFGS: 31 16:20:31 -359.260364 0.000410 BFGS: 32 16:20:32 -359.260365 0.000127 BFGS: 33 16:20:32 -359.260365 0.000015 BFGS: 34 16:20:32 -359.260365 0.000008 BFGS: 35 16:20:33 -359.260365 0.000006 BFGS: 36 16:20:33 -359.260365 0.000002 BFGS: 37 16:20:33 -359.260365 0.000000 BFGS: 38 16:20:33 -359.260365 0.000000 BFGS: 39 16:20:33 -359.260365 0.000000 Minimization converged after 39 steps. Maximum force component: 7.284032137356995e-09 eV/Angstrom Maximum stress component: 3.088370399118899e-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 = [[2.09342184e-37 0.00000000e+00 0.00000000e+00] [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([[12.656441845830726, -2.9959831652111205e-32, 3.845949717883926e-32], [-3.751720532854489e-32, 12.656441845830726, -1.1061386253325979e-17], [2.760577230890649e-32, -1.1061386253325742e-17, 12.656441845830726]]) forces = [[ 5.20008967e-32 5.20008967e-32 5.20008967e-32] [-5.20008967e-32 -5.20008967e-32 -5.20008967e-32] [-3.85121525e-09 -3.85121525e-09 -3.85121525e-09] [ 3.85121525e-09 3.85121525e-09 -3.85121525e-09] [ 3.85121525e-09 -3.85121525e-09 3.85121525e-09] [-3.85121525e-09 3.85121525e-09 3.85121525e-09] [-3.85121525e-09 -3.85121525e-09 -3.85121525e-09] [ 3.85121525e-09 3.85121525e-09 -3.85121525e-09] [ 3.85121525e-09 -3.85121525e-09 3.85121525e-09] [-3.85121525e-09 3.85121525e-09 3.85121525e-09] [-3.15454173e-09 -3.15454173e-09 -3.28112402e-09] [ 3.15454173e-09 3.15454173e-09 -3.28112402e-09] [ 3.15454173e-09 -3.15454173e-09 3.28112402e-09] [-3.15454173e-09 3.15454173e-09 3.28112402e-09] [-3.28112402e-09 -3.15454173e-09 -3.15454173e-09] [-3.28112402e-09 3.15454173e-09 3.15454173e-09] [ 3.28112402e-09 3.15454173e-09 -3.15454173e-09] [ 3.28112402e-09 -3.15454173e-09 3.15454173e-09] [-3.15454173e-09 -3.28112402e-09 -3.15454173e-09] [ 3.15454173e-09 -3.28112402e-09 3.15454173e-09] [-3.15454173e-09 3.28112402e-09 3.15454173e-09] [ 3.15454173e-09 3.28112402e-09 -3.15454173e-09] [-3.15454173e-09 -3.15454173e-09 -3.28112402e-09] [ 3.15454173e-09 3.15454173e-09 -3.28112402e-09] [ 3.15454173e-09 -3.15454173e-09 3.28112402e-09] [-3.15454173e-09 3.15454173e-09 3.28112402e-09] [-3.28112402e-09 -3.15454173e-09 -3.15454173e-09] [-3.28112402e-09 3.15454173e-09 3.15454173e-09] [ 3.28112402e-09 3.15454173e-09 -3.15454173e-09] [ 3.28112402e-09 -3.15454173e-09 3.15454173e-09] [-3.15454173e-09 -3.28112402e-09 -3.15454173e-09] [ 3.15454173e-09 -3.28112402e-09 3.15454173e-09] [-3.15454173e-09 3.28112402e-09 3.15454173e-09] [ 3.15454173e-09 3.28112402e-09 -3.15454173e-09] [-1.61200928e-09 7.34811402e-10 7.28403214e-09] [ 1.61200928e-09 -7.34811402e-10 7.28403214e-09] [ 1.61200928e-09 7.34811402e-10 -7.28403214e-09] [-1.61200928e-09 -7.34811402e-10 -7.28403214e-09] [ 7.28403214e-09 -1.61200928e-09 7.34811402e-10] [ 7.28403214e-09 1.61200928e-09 -7.34811402e-10] [-7.28403214e-09 1.61200928e-09 7.34811402e-10] [-7.28403214e-09 -1.61200928e-09 -7.34811402e-10] [ 7.34811402e-10 7.28403214e-09 -1.61200928e-09] [-7.34811402e-10 7.28403214e-09 1.61200928e-09] [ 7.34811402e-10 -7.28403214e-09 1.61200928e-09] [-7.34811402e-10 -7.28403214e-09 -1.61200928e-09] [ 7.34811402e-10 -1.61200928e-09 7.28403214e-09] [-7.34811402e-10 1.61200928e-09 7.28403214e-09] [ 7.34811402e-10 1.61200928e-09 -7.28403214e-09] [-7.34811402e-10 -1.61200928e-09 -7.28403214e-09] [-1.61200928e-09 7.28403214e-09 7.34811402e-10] [ 1.61200928e-09 7.28403214e-09 -7.34811402e-10] [ 1.61200928e-09 -7.28403214e-09 7.34811402e-10] [-1.61200928e-09 -7.28403214e-09 -7.34811402e-10] [ 7.28403214e-09 7.34811402e-10 -1.61200928e-09] [ 7.28403214e-09 -7.34811402e-10 1.61200928e-09] [-7.28403214e-09 7.34811402e-10 1.61200928e-09] [-7.28403214e-09 -7.34811402e-10 -1.61200928e-09] [-1.61200928e-09 7.34811402e-10 7.28403214e-09] [ 1.61200928e-09 -7.34811402e-10 7.28403214e-09] [ 1.61200928e-09 7.34811402e-10 -7.28403214e-09] [-1.61200928e-09 -7.34811402e-10 -7.28403214e-09] [ 7.28403214e-09 -1.61200928e-09 7.34811402e-10] [ 7.28403214e-09 1.61200928e-09 -7.34811402e-10] [-7.28403214e-09 1.61200928e-09 7.34811402e-10] [-7.28403214e-09 -1.61200928e-09 -7.34811402e-10] [ 7.34811402e-10 7.28403214e-09 -1.61200928e-09] [-7.34811402e-10 7.28403214e-09 1.61200928e-09] [ 7.34811402e-10 -7.28403214e-09 1.61200928e-09] [-7.34811402e-10 -7.28403214e-09 -1.61200928e-09] [ 7.34811402e-10 -1.61200928e-09 7.28403214e-09] [-7.34811402e-10 1.61200928e-09 7.28403214e-09] [ 7.34811402e-10 1.61200928e-09 -7.28403214e-09] [-7.34811402e-10 -1.61200928e-09 -7.28403214e-09] [-1.61200928e-09 7.28403214e-09 7.34811402e-10] [ 1.61200928e-09 7.28403214e-09 -7.34811402e-10] [ 1.61200928e-09 -7.28403214e-09 7.34811402e-10] [-1.61200928e-09 -7.28403214e-09 -7.34811402e-10] [ 7.28403214e-09 7.34811402e-10 -1.61200928e-09] [ 7.28403214e-09 -7.34811402e-10 1.61200928e-09] [-7.28403214e-09 7.34811402e-10 1.61200928e-09] [-7.28403214e-09 -7.34811402e-10 -1.61200928e-09]] stress = [-3.08837040e-11 -3.08837040e-11 -3.08837040e-11 9.89012336e-27 5.21149850e-60 -8.15298533e-60] energy per atom = -4.38122396056616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0