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_1994_SiC__MO_794973922560_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 16:31:17 -367.687822 0.462740 BFGS: 1 16:31:17 -367.804450 0.259416 BFGS: 2 16:31:17 -367.866505 0.153126 BFGS: 3 16:31:17 -367.872633 0.153200 BFGS: 4 16:31:18 -367.888575 0.151204 BFGS: 5 16:31:18 -367.891374 0.149056 BFGS: 6 16:31:19 -367.895852 0.143288 BFGS: 7 16:31:19 -367.900401 0.135562 BFGS: 8 16:31:19 -367.906897 0.122686 BFGS: 9 16:31:20 -367.913922 0.108232 BFGS: 10 16:31:20 -367.923770 0.103965 BFGS: 11 16:31:20 -367.935391 0.101207 BFGS: 12 16:31:21 -367.947286 0.092001 BFGS: 13 16:31:21 -367.958322 0.075878 BFGS: 14 16:31:21 -367.966447 0.055067 BFGS: 15 16:31:21 -367.968677 0.033824 BFGS: 16 16:31:22 -367.969229 0.018631 BFGS: 17 16:31:22 -367.969495 0.009799 BFGS: 18 16:31:22 -367.969618 0.008096 BFGS: 19 16:31:23 -367.969775 0.012121 BFGS: 20 16:31:23 -367.969930 0.017587 BFGS: 21 16:31:23 -367.970095 0.018000 BFGS: 22 16:31:24 -367.970209 0.012170 BFGS: 23 16:31:25 -367.970259 0.004832 BFGS: 24 16:31:25 -367.970273 0.001674 BFGS: 25 16:31:25 -367.970276 0.000712 BFGS: 26 16:31:26 -367.970276 0.000185 BFGS: 27 16:31:26 -367.970276 0.000033 BFGS: 28 16:31:27 -367.970276 0.000006 BFGS: 29 16:31:27 -367.970276 0.000001 BFGS: 30 16:31:27 -367.970276 0.000000 BFGS: 31 16:31:27 -367.970276 0.000000 Minimization converged after 31 steps. Maximum force component: 6.849089708287997e-09 eV/Angstrom Maximum stress component: 1.2894003703881675e-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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10824819 0.10824819 0.10824819] [0.89175181 0.89175181 0.10824819] [0.89175181 0.10824819 0.89175181] [0.10824819 0.89175181 0.89175181] [0.60824819 0.60824819 0.60824819] [0.39175181 0.39175181 0.60824819] [0.39175181 0.60824819 0.39175181] [0.60824819 0.39175181 0.39175181] [0.06751559 0.06751559 0.29058355] [0.93248441 0.93248441 0.29058355] [0.93248441 0.06751559 0.70941645] [0.06751559 0.93248441 0.70941645] [0.29058355 0.06751559 0.06751559] [0.29058355 0.93248441 0.93248441] [0.70941645 0.93248441 0.06751559] [0.70941645 0.06751559 0.93248441] [0.06751559 0.29058355 0.06751559] [0.93248441 0.29058355 0.93248441] [0.06751559 0.70941645 0.93248441] [0.93248441 0.70941645 0.06751559] [0.56751559 0.56751559 0.79058355] [0.43248441 0.43248441 0.79058355] [0.43248441 0.56751559 0.20941645] [0.56751559 0.43248441 0.20941645] [0.79058355 0.56751559 0.56751559] [0.79058355 0.43248441 0.43248441] [0.20941645 0.43248441 0.56751559] [0.20941645 0.56751559 0.43248441] [0.56751559 0.79058355 0.56751559] [0.43248441 0.79058355 0.43248441] [0.56751559 0.20941645 0.43248441] [0.43248441 0.20941645 0.56751559] [0.522952 0.86749907 0.73568678] [0.477048 0.13250093 0.73568678] [0.477048 0.86749907 0.26431322] [0.522952 0.13250093 0.26431322] [0.73568678 0.522952 0.86749907] [0.73568678 0.477048 0.13250093] [0.26431322 0.477048 0.86749907] [0.26431322 0.522952 0.13250093] [0.86749907 0.73568678 0.522952 ] [0.13250093 0.73568678 0.477048 ] [0.86749907 0.26431322 0.477048 ] [0.13250093 0.26431322 0.522952 ] [0.86749907 0.522952 0.73568678] [0.13250093 0.477048 0.73568678] [0.86749907 0.477048 0.26431322] [0.13250093 0.522952 0.26431322] [0.522952 0.73568678 0.86749907] [0.477048 0.73568678 0.13250093] [0.477048 0.26431322 0.86749907] [0.522952 0.26431322 0.13250093] [0.73568678 0.86749907 0.522952 ] [0.73568678 0.13250093 0.477048 ] [0.26431322 0.86749907 0.477048 ] [0.26431322 0.13250093 0.522952 ] [0.022952 0.36749907 0.23568678] [0.977048 0.63250093 0.23568678] [0.977048 0.36749907 0.76431322] [0.022952 0.63250093 0.76431322] [0.23568678 0.022952 0.36749907] [0.23568678 0.977048 0.63250093] [0.76431322 0.977048 0.36749907] [0.76431322 0.022952 0.63250093] [0.36749907 0.23568678 0.022952 ] [0.63250093 0.23568678 0.977048 ] [0.36749907 0.76431322 0.977048 ] [0.63250093 0.76431322 0.022952 ] [0.36749907 0.022952 0.23568678] [0.63250093 0.977048 0.23568678] [0.36749907 0.977048 0.76431322] [0.63250093 0.022952 0.76431322] [0.022952 0.23568678 0.36749907] [0.977048 0.23568678 0.63250093] [0.977048 0.76431322 0.36749907] [0.022952 0.76431322 0.63250093] [0.23568678 0.36749907 0.022952 ] [0.23568678 0.63250093 0.977048 ] [0.76431322 0.36749907 0.977048 ] [0.76431322 0.63250093 0.022952 ]] cellpar = Cell([[12.42684687972995, -2.4997376123447015e-34, -5.253477074877335e-33], [-8.612670016335456e-33, 12.42684687972995, -1.990383866434709e-18], [5.2108930828110214e-33, -1.9903838664345142e-18, 12.42684687972995]]) forces = [[ 2.14097387e-65 -8.17779176e-51 5.10575712e-32] [ 4.28194774e-65 -1.63555835e-50 1.02115142e-31] [ 2.98035331e-09 2.98035331e-09 2.98035331e-09] [-2.98035331e-09 -2.98035331e-09 2.98035331e-09] [-2.98035331e-09 2.98035331e-09 -2.98035331e-09] [ 2.98035331e-09 -2.98035331e-09 -2.98035331e-09] [ 2.98035331e-09 2.98035331e-09 2.98035331e-09] [-2.98035331e-09 -2.98035331e-09 2.98035331e-09] [-2.98035331e-09 2.98035331e-09 -2.98035331e-09] [ 2.98035331e-09 -2.98035331e-09 -2.98035331e-09] [-6.84908971e-09 -6.84908971e-09 1.13849368e-09] [ 6.84908971e-09 6.84908971e-09 1.13849368e-09] [ 6.84908971e-09 -6.84908971e-09 -1.13849368e-09] [-6.84908971e-09 6.84908971e-09 -1.13849368e-09] [ 1.13849368e-09 -6.84908971e-09 -6.84908971e-09] [ 1.13849368e-09 6.84908971e-09 6.84908971e-09] [-1.13849368e-09 6.84908971e-09 -6.84908971e-09] [-1.13849368e-09 -6.84908971e-09 6.84908971e-09] [-6.84908971e-09 1.13849368e-09 -6.84908971e-09] [ 6.84908971e-09 1.13849368e-09 6.84908971e-09] [-6.84908971e-09 -1.13849368e-09 6.84908971e-09] [ 6.84908971e-09 -1.13849368e-09 -6.84908971e-09] [-6.84908971e-09 -6.84908971e-09 1.13849368e-09] [ 6.84908971e-09 6.84908971e-09 1.13849368e-09] [ 6.84908971e-09 -6.84908971e-09 -1.13849368e-09] [-6.84908971e-09 6.84908971e-09 -1.13849368e-09] [ 1.13849368e-09 -6.84908971e-09 -6.84908971e-09] [ 1.13849368e-09 6.84908971e-09 6.84908971e-09] [-1.13849368e-09 6.84908971e-09 -6.84908971e-09] [-1.13849368e-09 -6.84908971e-09 6.84908971e-09] [-6.84908971e-09 1.13849368e-09 -6.84908971e-09] [ 6.84908971e-09 1.13849368e-09 6.84908971e-09] [-6.84908971e-09 -1.13849368e-09 6.84908971e-09] [ 6.84908971e-09 -1.13849368e-09 -6.84908971e-09] [-3.00625423e-09 -5.50877643e-09 5.84004570e-09] [ 3.00625423e-09 5.50877643e-09 5.84004570e-09] [ 3.00625423e-09 -5.50877643e-09 -5.84004570e-09] [-3.00625423e-09 5.50877643e-09 -5.84004570e-09] [ 5.84004570e-09 -3.00625423e-09 -5.50877643e-09] [ 5.84004570e-09 3.00625423e-09 5.50877643e-09] [-5.84004570e-09 3.00625423e-09 -5.50877643e-09] [-5.84004570e-09 -3.00625423e-09 5.50877643e-09] [-5.50877643e-09 5.84004570e-09 -3.00625423e-09] [ 5.50877643e-09 5.84004570e-09 3.00625423e-09] [-5.50877643e-09 -5.84004570e-09 3.00625423e-09] [ 5.50877643e-09 -5.84004570e-09 -3.00625423e-09] [-5.50877643e-09 -3.00625423e-09 5.84004570e-09] [ 5.50877643e-09 3.00625423e-09 5.84004570e-09] [-5.50877643e-09 3.00625423e-09 -5.84004570e-09] [ 5.50877643e-09 -3.00625423e-09 -5.84004570e-09] [-3.00625423e-09 5.84004570e-09 -5.50877643e-09] [ 3.00625423e-09 5.84004570e-09 5.50877643e-09] [ 3.00625423e-09 -5.84004570e-09 -5.50877643e-09] [-3.00625423e-09 -5.84004570e-09 5.50877643e-09] [ 5.84004570e-09 -5.50877643e-09 -3.00625423e-09] [ 5.84004570e-09 5.50877643e-09 3.00625423e-09] [-5.84004570e-09 -5.50877643e-09 3.00625423e-09] [-5.84004570e-09 5.50877643e-09 -3.00625423e-09] [-3.00625423e-09 -5.50877643e-09 5.84004570e-09] [ 3.00625423e-09 5.50877643e-09 5.84004570e-09] [ 3.00625423e-09 -5.50877643e-09 -5.84004570e-09] [-3.00625423e-09 5.50877643e-09 -5.84004570e-09] [ 5.84004570e-09 -3.00625423e-09 -5.50877643e-09] [ 5.84004570e-09 3.00625423e-09 5.50877643e-09] [-5.84004570e-09 3.00625423e-09 -5.50877643e-09] [-5.84004570e-09 -3.00625423e-09 5.50877643e-09] [-5.50877643e-09 5.84004570e-09 -3.00625423e-09] [ 5.50877643e-09 5.84004570e-09 3.00625423e-09] [-5.50877643e-09 -5.84004570e-09 3.00625423e-09] [ 5.50877643e-09 -5.84004570e-09 -3.00625423e-09] [-5.50877643e-09 -3.00625423e-09 5.84004570e-09] [ 5.50877643e-09 3.00625423e-09 5.84004570e-09] [-5.50877643e-09 3.00625423e-09 -5.84004570e-09] [ 5.50877643e-09 -3.00625423e-09 -5.84004570e-09] [-3.00625423e-09 5.84004570e-09 -5.50877643e-09] [ 3.00625423e-09 5.84004570e-09 5.50877643e-09] [ 3.00625423e-09 -5.84004570e-09 -5.50877643e-09] [-3.00625423e-09 -5.84004570e-09 5.50877643e-09] [ 5.84004570e-09 -5.50877643e-09 -3.00625423e-09] [ 5.84004570e-09 5.50877643e-09 3.00625423e-09] [-5.84004570e-09 -5.50877643e-09 3.00625423e-09] [-5.84004570e-09 5.50877643e-09 -3.00625423e-09]] stress = [-1.28940037e-10 -1.28940037e-10 -1.28940037e-10 3.77098757e-28 -2.12846885e-34 5.35307346e-52] energy per atom = -4.487442390319857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0