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_Tersoff_1988T3_Si__MO_186459956893_004 ==== 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 16:24:17 -367.700998 0.463618 BFGS: 1 16:24:17 -367.818312 0.261540 BFGS: 2 16:24:17 -367.882031 0.153393 BFGS: 3 16:24:17 -367.888158 0.153472 BFGS: 4 16:24:17 -367.903802 0.151539 BFGS: 5 16:24:17 -367.906869 0.149319 BFGS: 6 16:24:17 -367.910980 0.144139 BFGS: 7 16:24:17 -367.915399 0.136787 BFGS: 8 16:24:17 -367.921933 0.124020 BFGS: 9 16:24:17 -367.929077 0.109291 BFGS: 10 16:24:17 -367.938596 0.104841 BFGS: 11 16:24:17 -367.950156 0.101811 BFGS: 12 16:24:18 -367.962043 0.091381 BFGS: 13 16:24:18 -367.973251 0.074566 BFGS: 14 16:24:18 -367.981779 0.055173 BFGS: 15 16:24:18 -367.984401 0.033736 BFGS: 16 16:24:18 -367.984954 0.019593 BFGS: 17 16:24:18 -367.985242 0.010237 BFGS: 18 16:24:18 -367.985371 0.008551 BFGS: 19 16:24:18 -367.985542 0.012619 BFGS: 20 16:24:18 -367.985700 0.018260 BFGS: 21 16:24:18 -367.985873 0.018717 BFGS: 22 16:24:18 -367.985994 0.012667 BFGS: 23 16:24:18 -367.986049 0.004961 BFGS: 24 16:24:18 -367.986063 0.001848 BFGS: 25 16:24:18 -367.986066 0.000727 BFGS: 26 16:24:18 -367.986066 0.000215 BFGS: 27 16:24:18 -367.986066 0.000038 BFGS: 28 16:24:18 -367.986066 0.000008 BFGS: 29 16:24:18 -367.986066 0.000001 BFGS: 30 16:24:18 -367.986066 0.000000 BFGS: 31 16:24:18 -367.986066 0.000000 BFGS: 32 16:24:18 -367.986066 0.000000 Minimization converged after 32 steps. Maximum force component: 1.4054009311205205e-09 eV/Angstrom Maximum stress component: 3.833888763626207e-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 = [[2.05398015e-33 2.05432527e-33 2.05432527e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08245839e-01 1.08245839e-01 1.08245839e-01] [8.91754161e-01 8.91754161e-01 1.08245839e-01] [8.91754161e-01 1.08245839e-01 8.91754161e-01] [1.08245839e-01 8.91754161e-01 8.91754161e-01] [6.08245839e-01 6.08245839e-01 6.08245839e-01] [3.91754161e-01 3.91754161e-01 6.08245839e-01] [3.91754161e-01 6.08245839e-01 3.91754161e-01] [6.08245839e-01 3.91754161e-01 3.91754161e-01] [6.75150551e-02 6.75150551e-02 2.90580305e-01] [9.32484945e-01 9.32484945e-01 2.90580305e-01] [9.32484945e-01 6.75150551e-02 7.09419695e-01] [6.75150551e-02 9.32484945e-01 7.09419695e-01] [2.90580305e-01 6.75150551e-02 6.75150551e-02] [2.90580305e-01 9.32484945e-01 9.32484945e-01] [7.09419695e-01 9.32484945e-01 6.75150551e-02] [7.09419695e-01 6.75150551e-02 9.32484945e-01] [6.75150551e-02 2.90580305e-01 6.75150551e-02] [9.32484945e-01 2.90580305e-01 9.32484945e-01] [6.75150551e-02 7.09419695e-01 9.32484945e-01] [9.32484945e-01 7.09419695e-01 6.75150551e-02] [5.67515055e-01 5.67515055e-01 7.90580305e-01] [4.32484945e-01 4.32484945e-01 7.90580305e-01] [4.32484945e-01 5.67515055e-01 2.09419695e-01] [5.67515055e-01 4.32484945e-01 2.09419695e-01] [7.90580305e-01 5.67515055e-01 5.67515055e-01] [7.90580305e-01 4.32484945e-01 4.32484945e-01] [2.09419695e-01 4.32484945e-01 5.67515055e-01] [2.09419695e-01 5.67515055e-01 4.32484945e-01] [5.67515055e-01 7.90580305e-01 5.67515055e-01] [4.32484945e-01 7.90580305e-01 4.32484945e-01] [5.67515055e-01 2.09419695e-01 4.32484945e-01] [4.32484945e-01 2.09419695e-01 5.67515055e-01] [5.22949876e-01 8.67480846e-01 7.35690849e-01] [4.77050124e-01 1.32519154e-01 7.35690849e-01] [4.77050124e-01 8.67480846e-01 2.64309151e-01] [5.22949876e-01 1.32519154e-01 2.64309151e-01] [7.35690849e-01 5.22949876e-01 8.67480846e-01] [7.35690849e-01 4.77050124e-01 1.32519154e-01] [2.64309151e-01 4.77050124e-01 8.67480846e-01] [2.64309151e-01 5.22949876e-01 1.32519154e-01] [8.67480846e-01 7.35690849e-01 5.22949876e-01] [1.32519154e-01 7.35690849e-01 4.77050124e-01] [8.67480846e-01 2.64309151e-01 4.77050124e-01] [1.32519154e-01 2.64309151e-01 5.22949876e-01] [8.67480846e-01 5.22949876e-01 7.35690849e-01] [1.32519154e-01 4.77050124e-01 7.35690849e-01] [8.67480846e-01 4.77050124e-01 2.64309151e-01] [1.32519154e-01 5.22949876e-01 2.64309151e-01] [5.22949876e-01 7.35690849e-01 8.67480846e-01] [4.77050124e-01 7.35690849e-01 1.32519154e-01] [4.77050124e-01 2.64309151e-01 8.67480846e-01] [5.22949876e-01 2.64309151e-01 1.32519154e-01] [7.35690849e-01 8.67480846e-01 5.22949876e-01] [7.35690849e-01 1.32519154e-01 4.77050124e-01] [2.64309151e-01 8.67480846e-01 4.77050124e-01] [2.64309151e-01 1.32519154e-01 5.22949876e-01] [2.29498758e-02 3.67480846e-01 2.35690849e-01] [9.77050124e-01 6.32519154e-01 2.35690849e-01] [9.77050124e-01 3.67480846e-01 7.64309151e-01] [2.29498758e-02 6.32519154e-01 7.64309151e-01] [2.35690849e-01 2.29498758e-02 3.67480846e-01] [2.35690849e-01 9.77050124e-01 6.32519154e-01] [7.64309151e-01 9.77050124e-01 3.67480846e-01] [7.64309151e-01 2.29498758e-02 6.32519154e-01] [3.67480846e-01 2.35690849e-01 2.29498758e-02] [6.32519154e-01 2.35690849e-01 9.77050124e-01] [3.67480846e-01 7.64309151e-01 9.77050124e-01] [6.32519154e-01 7.64309151e-01 2.29498758e-02] [3.67480846e-01 2.29498758e-02 2.35690849e-01] [6.32519154e-01 9.77050124e-01 2.35690849e-01] [3.67480846e-01 9.77050124e-01 7.64309151e-01] [6.32519154e-01 2.29498758e-02 7.64309151e-01] [2.29498758e-02 2.35690849e-01 3.67480846e-01] [9.77050124e-01 2.35690849e-01 6.32519154e-01] [9.77050124e-01 7.64309151e-01 3.67480846e-01] [2.29498758e-02 7.64309151e-01 6.32519154e-01] [2.35690849e-01 3.67480846e-01 2.29498758e-02] [2.35690849e-01 6.32519154e-01 9.77050124e-01] [7.64309151e-01 3.67480846e-01 9.77050124e-01] [7.64309151e-01 6.32519154e-01 2.29498758e-02]] cellpar = Cell([[12.426741964127615, -9.337963955032925e-33, -3.64765702243846e-33], [3.1834815501161825e-32, 12.426741964127615, 3.227466200663269e-19], [-2.309804897336612e-34, 3.227466200665109e-19, 12.426741964127615]]) forces = [[ 4.08457121e-31 4.08457121e-31 4.08457121e-31] [ 2.04228561e-31 2.04228561e-31 2.04228561e-31] [ 9.12946279e-10 9.12946279e-10 9.12946279e-10] [-9.12946279e-10 -9.12946279e-10 9.12946279e-10] [-9.12946279e-10 9.12946279e-10 -9.12946279e-10] [ 9.12946279e-10 -9.12946279e-10 -9.12946279e-10] [ 9.12946279e-10 9.12946279e-10 9.12946279e-10] [-9.12946279e-10 -9.12946279e-10 9.12946279e-10] [-9.12946279e-10 9.12946279e-10 -9.12946279e-10] [ 9.12946279e-10 -9.12946279e-10 -9.12946279e-10] [-1.40540093e-09 -1.40540093e-09 7.60326172e-10] [ 1.40540093e-09 1.40540093e-09 7.60326172e-10] [ 1.40540093e-09 -1.40540093e-09 -7.60326172e-10] [-1.40540093e-09 1.40540093e-09 -7.60326172e-10] [ 7.60326172e-10 -1.40540093e-09 -1.40540093e-09] [ 7.60326172e-10 1.40540093e-09 1.40540093e-09] [-7.60326172e-10 1.40540093e-09 -1.40540093e-09] [-7.60326172e-10 -1.40540093e-09 1.40540093e-09] [-1.40540093e-09 7.60326172e-10 -1.40540093e-09] [ 1.40540093e-09 7.60326172e-10 1.40540093e-09] [-1.40540093e-09 -7.60326172e-10 1.40540093e-09] [ 1.40540093e-09 -7.60326172e-10 -1.40540093e-09] [-1.40540093e-09 -1.40540093e-09 7.60326172e-10] [ 1.40540093e-09 1.40540093e-09 7.60326172e-10] [ 1.40540093e-09 -1.40540093e-09 -7.60326172e-10] [-1.40540093e-09 1.40540093e-09 -7.60326172e-10] [ 7.60326172e-10 -1.40540093e-09 -1.40540093e-09] [ 7.60326172e-10 1.40540093e-09 1.40540093e-09] [-7.60326172e-10 1.40540093e-09 -1.40540093e-09] [-7.60326172e-10 -1.40540093e-09 1.40540093e-09] [-1.40540093e-09 7.60326172e-10 -1.40540093e-09] [ 1.40540093e-09 7.60326172e-10 1.40540093e-09] [-1.40540093e-09 -7.60326172e-10 1.40540093e-09] [ 1.40540093e-09 -7.60326172e-10 -1.40540093e-09] [-3.55603039e-10 -1.34463955e-09 7.92319622e-10] [ 3.55603039e-10 1.34463955e-09 7.92319622e-10] [ 3.55603039e-10 -1.34463955e-09 -7.92319622e-10] [-3.55603039e-10 1.34463955e-09 -7.92319622e-10] [ 7.92319622e-10 -3.55603039e-10 -1.34463955e-09] [ 7.92319622e-10 3.55603039e-10 1.34463955e-09] [-7.92319622e-10 3.55603039e-10 -1.34463955e-09] [-7.92319622e-10 -3.55603039e-10 1.34463955e-09] [-1.34463955e-09 7.92319622e-10 -3.55603039e-10] [ 1.34463955e-09 7.92319622e-10 3.55603039e-10] [-1.34463955e-09 -7.92319622e-10 3.55603039e-10] [ 1.34463955e-09 -7.92319622e-10 -3.55603039e-10] [-1.34463955e-09 -3.55603039e-10 7.92319622e-10] [ 1.34463955e-09 3.55603039e-10 7.92319622e-10] [-1.34463955e-09 3.55603039e-10 -7.92319622e-10] [ 1.34463955e-09 -3.55603039e-10 -7.92319622e-10] [-3.55603039e-10 7.92319622e-10 -1.34463955e-09] [ 3.55603039e-10 7.92319622e-10 1.34463955e-09] [ 3.55603039e-10 -7.92319622e-10 -1.34463955e-09] [-3.55603039e-10 -7.92319622e-10 1.34463955e-09] [ 7.92319622e-10 -1.34463955e-09 -3.55603039e-10] [ 7.92319622e-10 1.34463955e-09 3.55603039e-10] [-7.92319622e-10 -1.34463955e-09 3.55603039e-10] [-7.92319622e-10 1.34463955e-09 -3.55603039e-10] [-3.55603039e-10 -1.34463955e-09 7.92319622e-10] [ 3.55603039e-10 1.34463955e-09 7.92319622e-10] [ 3.55603039e-10 -1.34463955e-09 -7.92319622e-10] [-3.55603039e-10 1.34463955e-09 -7.92319622e-10] [ 7.92319622e-10 -3.55603039e-10 -1.34463955e-09] [ 7.92319622e-10 3.55603039e-10 1.34463955e-09] [-7.92319622e-10 3.55603039e-10 -1.34463955e-09] [-7.92319622e-10 -3.55603039e-10 1.34463955e-09] [-1.34463955e-09 7.92319622e-10 -3.55603039e-10] [ 1.34463955e-09 7.92319622e-10 3.55603039e-10] [-1.34463955e-09 -7.92319622e-10 3.55603039e-10] [ 1.34463955e-09 -7.92319622e-10 -3.55603039e-10] [-1.34463955e-09 -3.55603039e-10 7.92319622e-10] [ 1.34463955e-09 3.55603039e-10 7.92319622e-10] [-1.34463955e-09 3.55603039e-10 -7.92319622e-10] [ 1.34463955e-09 -3.55603039e-10 -7.92319622e-10] [-3.55603039e-10 7.92319622e-10 -1.34463955e-09] [ 3.55603039e-10 7.92319622e-10 1.34463955e-09] [ 3.55603039e-10 -7.92319622e-10 -1.34463955e-09] [-3.55603039e-10 -7.92319622e-10 1.34463955e-09] [ 7.92319622e-10 -1.34463955e-09 -3.55603039e-10] [ 7.92319622e-10 1.34463955e-09 3.55603039e-10] [-7.92319622e-10 -1.34463955e-09 3.55603039e-10] [-7.92319622e-10 1.34463955e-09 -3.55603039e-10]] stress = [-3.83388876e-11 -3.83388876e-11 -3.83388876e-11 3.32679461e-27 -2.66063098e-35 2.05496569e-51] energy per atom = -4.487634953045199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0