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_ErhartAlbe_2005SiII_SiC__MO_408791041969_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 16:18:31 -71.348246 0.5716 BFGS: 1 16:18:31 -71.371685 0.4104 BFGS: 2 16:18:31 -71.395514 0.1502 BFGS: 3 16:18:31 -71.399493 0.1268 BFGS: 4 16:18:31 -71.404820 0.0851 BFGS: 5 16:18:31 -71.405804 0.0810 BFGS: 6 16:18:31 -71.406801 0.0760 BFGS: 7 16:18:31 -71.407686 0.0690 BFGS: 8 16:18:31 -71.408403 0.0590 BFGS: 9 16:18:31 -71.408710 0.0513 BFGS: 10 16:18:31 -71.408908 0.0447 BFGS: 11 16:18:31 -71.409163 0.0412 BFGS: 12 16:18:31 -71.409515 0.0487 BFGS: 13 16:18:31 -71.409841 0.0407 BFGS: 14 16:18:31 -71.410009 0.0222 BFGS: 15 16:18:31 -71.410065 0.0196 BFGS: 16 16:18:31 -71.410097 0.0199 BFGS: 17 16:18:31 -71.410143 0.0192 BFGS: 18 16:18:31 -71.410204 0.0173 BFGS: 19 16:18:31 -71.410273 0.0176 BFGS: 20 16:18:31 -71.410334 0.0137 BFGS: 21 16:18:31 -71.410389 0.0135 BFGS: 22 16:18:31 -71.410449 0.0176 BFGS: 23 16:18:31 -71.410507 0.0149 BFGS: 24 16:18:31 -71.410540 0.0080 BFGS: 25 16:18:31 -71.410548 0.0031 BFGS: 26 16:18:31 -71.410549 0.0027 BFGS: 27 16:18:31 -71.410549 0.0025 BFGS: 28 16:18:31 -71.410550 0.0024 BFGS: 29 16:18:31 -71.410551 0.0027 BFGS: 30 16:18:31 -71.410553 0.0033 BFGS: 31 16:18:31 -71.410556 0.0035 BFGS: 32 16:18:31 -71.410558 0.0028 BFGS: 33 16:18:31 -71.410559 0.0013 BFGS: 34 16:18:31 -71.410559 0.0006 BFGS: 35 16:18:31 -71.410560 0.0006 BFGS: 36 16:18:31 -71.410560 0.0006 BFGS: 37 16:18:31 -71.410560 0.0005 BFGS: 38 16:18:31 -71.410560 0.0005 BFGS: 39 16:18:31 -71.410560 0.0007 BFGS: 40 16:18:31 -71.410560 0.0008 BFGS: 41 16:18:31 -71.410560 0.0005 BFGS: 42 16:18:31 -71.410560 0.0001 BFGS: 43 16:18:31 -71.410560 0.0000 BFGS: 44 16:18:31 -71.410560 0.0000 BFGS: 45 16:18:31 -71.410560 0.0000 BFGS: 46 16:18:31 -71.410560 0.0000 BFGS: 47 16:18:31 -71.410560 0.0000 BFGS: 48 16:18:31 -71.410560 0.0000 BFGS: 49 16:18:31 -71.410560 0.0000 BFGS: 50 16:18:31 -71.410560 0.0000 Minimization converged after 50 steps. Maximum force component: 7.118326896676798e-09 eV/Angstrom Maximum stress component: 1.1018951548324286e-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'] basis = [[9.43995288e-01 0.00000000e+00 8.72571732e-01] [5.60047120e-02 0.00000000e+00 1.27428268e-01] [4.43995288e-01 5.00000000e-01 8.72571732e-01] [5.56004712e-01 5.00000000e-01 1.27428268e-01] [4.41604419e-01 0.00000000e+00 6.54558901e-01] [5.58395581e-01 0.00000000e+00 3.45441099e-01] [9.41604419e-01 5.00000000e-01 6.54558901e-01] [5.83955810e-02 5.00000000e-01 3.45441099e-01] [7.86817669e-01 9.03954245e-35 5.97373165e-02] [2.13182331e-01 0.00000000e+00 9.40262683e-01] [2.86817669e-01 5.00000000e-01 5.97373165e-02] [7.13182331e-01 5.00000000e-01 9.40262683e-01] [2.75333387e-01 0.00000000e+00 5.81397627e-01] [7.24666613e-01 0.00000000e+00 4.18602373e-01] [7.75333387e-01 5.00000000e-01 5.81397627e-01] [2.24666613e-01 5.00000000e-01 4.18602373e-01]] cellpar = Cell([[13.836622274619227, 1.322912131944729e-19, -0.03758399412363657], [3.9232674173384646e-20, 3.861642383332208, -7.210551095397511e-19], [0.7374979644446571, -1.172215791580484e-18, 6.30779038766611]]) forces = [[ 6.60103470e-09 -1.60281404e-30 3.28334089e-10] [-6.60103470e-09 1.60281404e-30 -3.28334089e-10] [ 6.60103470e-09 -1.60281404e-30 3.28334089e-10] [-6.60103470e-09 1.60281404e-30 -3.28334089e-10] [-1.02051735e-09 -2.06962587e-28 1.05794092e-09] [ 1.02051735e-09 2.06962587e-28 -1.05794092e-09] [-1.02051735e-09 -2.06962587e-28 1.05794092e-09] [ 1.02051735e-09 2.06962587e-28 -1.05794092e-09] [-7.11832690e-09 4.24694866e-28 -2.61719116e-09] [ 7.11832690e-09 -4.24694866e-28 2.61719116e-09] [-7.11832690e-09 4.24694866e-28 -2.61719116e-09] [ 7.11832690e-09 -4.24694866e-28 2.61719116e-09] [-2.32989295e-09 9.15266834e-28 -5.01009417e-09] [ 2.32989295e-09 -9.15266834e-28 5.01009417e-09] [-2.32989295e-09 9.15266834e-28 -5.01009417e-09] [ 2.32989295e-09 -9.15266834e-28 5.01009417e-09]] stress = [-4.52661489e-11 5.89390632e-11 -3.12464681e-12 -1.13317875e-27 1.10189515e-10 3.99220625e-26] energy per atom = -4.463159992883971 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0