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_2005_SiC__MO_903987585848_005 ==== 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 15:26:56 -71.536787 0.643061 BFGS: 1 15:26:56 -71.575799 0.497059 BFGS: 2 15:26:56 -71.621152 0.224505 BFGS: 3 15:26:56 -71.627557 0.192348 BFGS: 4 15:26:56 -71.637402 0.161577 BFGS: 5 15:26:56 -71.639067 0.155506 BFGS: 6 15:26:56 -71.643487 0.125401 BFGS: 7 15:26:56 -71.646405 0.101723 BFGS: 8 15:26:56 -71.648296 0.070128 BFGS: 9 15:26:56 -71.649069 0.062399 BFGS: 10 15:26:56 -71.649881 0.061999 BFGS: 11 15:26:56 -71.650980 0.070056 BFGS: 12 15:26:56 -71.652268 0.067525 BFGS: 13 15:26:56 -71.653209 0.054477 BFGS: 14 15:26:56 -71.653655 0.048430 BFGS: 15 15:26:56 -71.653882 0.043637 BFGS: 16 15:26:56 -71.654085 0.039956 BFGS: 17 15:26:56 -71.654303 0.035316 BFGS: 18 15:26:56 -71.654538 0.030102 BFGS: 19 15:26:56 -71.654780 0.026817 BFGS: 20 15:26:56 -71.655015 0.030570 BFGS: 21 15:26:56 -71.655226 0.028478 BFGS: 22 15:26:56 -71.655390 0.025072 BFGS: 23 15:26:56 -71.655498 0.017861 BFGS: 24 15:26:56 -71.655554 0.010909 BFGS: 25 15:26:56 -71.655573 0.005896 BFGS: 26 15:26:56 -71.655578 0.005886 BFGS: 27 15:26:56 -71.655580 0.005805 BFGS: 28 15:26:56 -71.655583 0.005569 BFGS: 29 15:26:56 -71.655588 0.005987 BFGS: 30 15:26:56 -71.655599 0.007939 BFGS: 31 15:26:56 -71.655612 0.007283 BFGS: 32 15:26:56 -71.655621 0.003609 BFGS: 33 15:26:56 -71.655623 0.000845 BFGS: 34 15:26:56 -71.655623 0.000138 BFGS: 35 15:26:56 -71.655623 0.000100 BFGS: 36 15:26:56 -71.655623 0.000103 BFGS: 37 15:26:56 -71.655623 0.000108 BFGS: 38 15:26:56 -71.655623 0.000111 BFGS: 39 15:26:56 -71.655623 0.000109 BFGS: 40 15:26:56 -71.655623 0.000125 BFGS: 41 15:26:56 -71.655623 0.000120 BFGS: 42 15:26:56 -71.655623 0.000061 BFGS: 43 15:26:56 -71.655623 0.000013 BFGS: 44 15:26:56 -71.655623 0.000002 BFGS: 45 15:26:56 -71.655623 0.000001 BFGS: 46 15:26:56 -71.655623 0.000000 BFGS: 47 15:26:56 -71.655623 0.000000 BFGS: 48 15:26:56 -71.655623 0.000000 BFGS: 49 15:26:56 -71.655623 0.000000 BFGS: 50 15:26:56 -71.655623 0.000000 Minimization converged after 50 steps. Maximum force component: 3.63404327376887e-09 eV/Angstrom Maximum stress component: 5.9812966251274444e-12 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 = [[9.43593019e-01 0.00000000e+00 8.72767452e-01] [5.64069808e-02 0.00000000e+00 1.27232548e-01] [4.43593019e-01 5.00000000e-01 8.72767452e-01] [5.56406981e-01 5.00000000e-01 1.27232548e-01] [4.41409330e-01 5.02571589e-35 6.53605519e-01] [5.58590670e-01 0.00000000e+00 3.46394481e-01] [9.41409330e-01 5.00000000e-01 6.53605519e-01] [5.85906704e-02 5.00000000e-01 3.46394481e-01] [7.87593194e-01 0.00000000e+00 6.19908768e-02] [2.12406806e-01 0.00000000e+00 9.38009123e-01] [2.87593194e-01 5.00000000e-01 6.19908768e-02] [7.12406806e-01 5.00000000e-01 9.38009123e-01] [2.76452733e-01 0.00000000e+00 5.81676767e-01] [7.23547267e-01 4.90007299e-34 4.18323233e-01] [7.76452733e-01 5.00000000e-01 5.81676767e-01] [2.23547267e-01 5.00000000e-01 4.18323233e-01]] cellpar = Cell([[13.882988093486611, 1.1195691129580817e-19, -0.0913652785469268], [3.331125408582612e-20, 3.8321504582381407, 5.102456366197885e-19], [0.7156267242351425, 8.443018832666497e-19, 6.3079064895664345]]) forces = [[-1.89942188e-09 1.40929121e-28 1.18875430e-09] [ 1.89942188e-09 -1.40929121e-28 -1.18875430e-09] [-1.89942188e-09 1.40929121e-28 1.18875430e-09] [ 1.89942188e-09 -1.40929121e-28 -1.18875430e-09] [-2.35706801e-10 -2.12892480e-29 -1.44408513e-10] [ 2.35706801e-10 2.12892480e-29 1.44408513e-10] [-2.35706801e-10 -2.12892480e-29 -1.44408513e-10] [ 2.35706801e-10 2.12892480e-29 1.44408513e-10] [ 3.63404327e-09 -4.14758661e-28 -3.36691811e-09] [-3.63404327e-09 4.14758661e-28 3.36691811e-09] [ 3.63404327e-09 -4.14758661e-28 -3.36691811e-09] [-3.63404327e-09 4.14758661e-28 3.36691811e-09] [ 4.10446212e-10 -3.47178588e-28 -2.64124425e-09] [-4.10446212e-10 3.47178588e-28 2.64124425e-09] [ 4.10446212e-10 -3.47178588e-28 -2.64124425e-09] [-4.10446212e-10 3.47178588e-28 2.64124425e-09]] stress = [-5.98129663e-12 4.62226691e-12 -9.92081000e-13 3.54037137e-32 -4.08774370e-12 5.52308317e-32] energy per atom = -4.478476443830403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0