element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 17:00:26 -71.916485 0.502155 BFGS: 1 17:00:26 -71.939562 0.309234 BFGS: 2 17:00:26 -71.956493 0.124708 BFGS: 3 17:00:26 -71.958259 0.123253 BFGS: 4 17:00:27 -71.963236 0.104533 BFGS: 5 17:00:27 -71.964282 0.096803 BFGS: 6 17:00:27 -71.965766 0.081752 BFGS: 7 17:00:27 -71.966983 0.066203 BFGS: 8 17:00:27 -71.968237 0.061946 BFGS: 9 17:00:27 -71.969128 0.050419 BFGS: 10 17:00:27 -71.970020 0.051055 BFGS: 11 17:00:27 -71.970878 0.059583 BFGS: 12 17:00:27 -71.971551 0.054913 BFGS: 13 17:00:27 -71.971970 0.051994 BFGS: 14 17:00:27 -71.972265 0.047879 BFGS: 15 17:00:27 -71.972509 0.043238 BFGS: 16 17:00:27 -71.972694 0.038791 BFGS: 17 17:00:27 -71.972818 0.034953 BFGS: 18 17:00:28 -71.972916 0.030993 BFGS: 19 17:00:28 -71.973023 0.025470 BFGS: 20 17:00:28 -71.973149 0.031646 BFGS: 21 17:00:28 -71.973271 0.028913 BFGS: 22 17:00:28 -71.973350 0.015567 BFGS: 23 17:00:28 -71.973384 0.009234 BFGS: 24 17:00:28 -71.973398 0.006346 BFGS: 25 17:00:28 -71.973408 0.005818 BFGS: 26 17:00:28 -71.973416 0.005491 BFGS: 27 17:00:28 -71.973420 0.005000 BFGS: 28 17:00:28 -71.973422 0.004643 BFGS: 29 17:00:28 -71.973423 0.004359 BFGS: 30 17:00:28 -71.973427 0.004985 BFGS: 31 17:00:29 -71.973434 0.007216 BFGS: 32 17:00:29 -71.973444 0.007998 BFGS: 33 17:00:29 -71.973453 0.005580 BFGS: 34 17:00:29 -71.973457 0.001931 BFGS: 35 17:00:29 -71.973458 0.000704 BFGS: 36 17:00:29 -71.973458 0.000456 BFGS: 37 17:00:29 -71.973458 0.000415 BFGS: 38 17:00:29 -71.973458 0.000432 BFGS: 39 17:00:29 -71.973458 0.000433 BFGS: 40 17:00:29 -71.973458 0.000416 BFGS: 41 17:00:29 -71.973458 0.000579 BFGS: 42 17:00:30 -71.973458 0.000642 BFGS: 43 17:00:30 -71.973458 0.000421 BFGS: 44 17:00:30 -71.973458 0.000123 BFGS: 45 17:00:30 -71.973458 0.000011 BFGS: 46 17:00:30 -71.973458 0.000004 BFGS: 47 17:00:30 -71.973458 0.000002 BFGS: 48 17:00:30 -71.973458 0.000001 BFGS: 49 17:00:30 -71.973458 0.000000 BFGS: 50 17:00:30 -71.973458 0.000000 BFGS: 51 17:00:30 -71.973458 0.000000 Minimization converged after 51 steps. Maximum force component: 2.463311632797117e-09 eV/Angstrom Maximum stress component: 4.5783726136877674e-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'] basis = [[9.44644010e-01 0.00000000e+00 8.73621367e-01] [5.53559901e-02 4.95719062e-35 1.26378633e-01] [4.44644010e-01 5.00000000e-01 8.73621367e-01] [5.55355990e-01 5.00000000e-01 1.26378633e-01] [4.42190539e-01 6.94006687e-34 6.53123306e-01] [5.57809461e-01 0.00000000e+00 3.46876694e-01] [9.42190539e-01 5.00000000e-01 6.53123306e-01] [5.78094614e-02 5.00000000e-01 3.46876694e-01] [7.86021638e-01 0.00000000e+00 5.59370138e-02] [2.13978362e-01 1.18972575e-33 9.44062986e-01] [2.86021638e-01 5.00000000e-01 5.59370138e-02] [7.13978362e-01 5.00000000e-01 9.44062986e-01] [2.74024797e-01 9.91438125e-34 5.81250645e-01] [7.25975203e-01 0.00000000e+00 4.18749355e-01] [7.74024797e-01 5.00000000e-01 5.81250645e-01] [2.25975203e-01 5.00000000e-01 4.18749355e-01]] cellpar = Cell([[13.817510256594284, -5.88602289711141e-19, -0.0027382984302691026], [-1.65065973532075e-19, 3.885123835025547, 2.901552430601069e-18], [0.7522721838379922, 4.7128370758847934e-18, 6.279270169445864]]) forces = [[-2.25173810e-09 1.58370014e-28 8.30928867e-11] [ 2.25173810e-09 -1.58393958e-28 -8.30928867e-11] [-2.25173810e-09 1.58370014e-28 8.30928867e-11] [ 2.25173810e-09 -1.58334098e-28 -8.30928867e-11] [ 6.29923506e-10 -6.27307259e-28 -7.94670111e-10] [-6.29923506e-10 6.27259371e-28 7.94670111e-10] [ 6.29923506e-10 -6.27307259e-28 -7.94670111e-10] [-6.29923506e-10 6.27259371e-28 7.94670111e-10] [ 2.46331163e-09 -2.98037848e-28 -2.56045005e-10] [-2.46331163e-09 2.98037848e-28 2.56045005e-10] [ 2.46331163e-09 -2.98037848e-28 -2.56045005e-10] [-2.46331163e-09 2.98037848e-28 2.56045005e-10] [-1.84131608e-10 -7.90691936e-28 -1.05668919e-09] [ 1.84131608e-10 7.90644048e-28 1.05668919e-09] [-1.84131608e-10 -7.90644048e-28 -1.05668919e-09] [ 1.84131608e-10 7.90691936e-28 1.05668919e-09]] stress = [-2.38351203e-11 -3.96400332e-12 3.71553323e-11 -1.41968710e-26 -4.57837261e-11 1.64057543e-26] energy per atom = -4.498341147424772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0