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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 16:20:22 -367.687821 0.462740 BFGS: 1 16:20:22 -367.804448 0.259416 BFGS: 2 16:20:22 -367.866504 0.153125 BFGS: 3 16:20:22 -367.872632 0.153200 BFGS: 4 16:20:22 -367.888574 0.151204 BFGS: 5 16:20:22 -367.891372 0.149056 BFGS: 6 16:20:23 -367.895850 0.143288 BFGS: 7 16:20:23 -367.900400 0.135562 BFGS: 8 16:20:24 -367.906896 0.122685 BFGS: 9 16:20:24 -367.913920 0.108232 BFGS: 10 16:20:25 -367.923768 0.103965 BFGS: 11 16:20:25 -367.935390 0.101207 BFGS: 12 16:20:26 -367.947285 0.092001 BFGS: 13 16:20:26 -367.958321 0.075878 BFGS: 14 16:20:26 -367.966445 0.055067 BFGS: 15 16:20:26 -367.968676 0.033824 BFGS: 16 16:20:27 -367.969227 0.018631 BFGS: 17 16:20:27 -367.969494 0.009799 BFGS: 18 16:20:27 -367.969616 0.008096 BFGS: 19 16:20:28 -367.969774 0.012121 BFGS: 20 16:20:28 -367.969928 0.017587 BFGS: 21 16:20:29 -367.970094 0.018000 BFGS: 22 16:20:30 -367.970208 0.012170 BFGS: 23 16:20:30 -367.970258 0.004832 BFGS: 24 16:20:30 -367.970271 0.001674 BFGS: 25 16:20:31 -367.970274 0.000712 BFGS: 26 16:20:31 -367.970275 0.000185 BFGS: 27 16:20:31 -367.970275 0.000033 BFGS: 28 16:20:31 -367.970275 0.000006 BFGS: 29 16:20:32 -367.970275 0.000001 BFGS: 30 16:20:32 -367.970275 0.000000 BFGS: 31 16:20:32 -367.970275 0.000000 Minimization converged after 31 steps. Maximum force component: 6.8489390669071195e-09 eV/Angstrom Maximum stress component: 1.289286600273072e-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 0.86749908 0.73568678] [0.477048 0.13250092 0.73568678] [0.477048 0.86749908 0.26431322] [0.522952 0.13250092 0.26431322] [0.73568678 0.522952 0.86749908] [0.73568678 0.477048 0.13250092] [0.26431322 0.477048 0.86749908] [0.26431322 0.522952 0.13250092] [0.86749908 0.73568678 0.522952 ] [0.13250092 0.73568678 0.477048 ] [0.86749908 0.26431322 0.477048 ] [0.13250092 0.26431322 0.522952 ] [0.86749908 0.522952 0.73568678] [0.13250092 0.477048 0.73568678] [0.86749908 0.477048 0.26431322] [0.13250092 0.522952 0.26431322] [0.522952 0.73568678 0.86749908] [0.477048 0.73568678 0.13250092] [0.477048 0.26431322 0.86749908] [0.522952 0.26431322 0.13250092] [0.73568678 0.86749908 0.522952 ] [0.73568678 0.13250092 0.477048 ] [0.26431322 0.86749908 0.477048 ] [0.26431322 0.13250092 0.522952 ] [0.022952 0.36749908 0.23568678] [0.977048 0.63250092 0.23568678] [0.977048 0.36749908 0.76431322] [0.022952 0.63250092 0.76431322] [0.23568678 0.022952 0.36749908] [0.23568678 0.977048 0.63250092] [0.76431322 0.977048 0.36749908] [0.76431322 0.022952 0.63250092] [0.36749908 0.23568678 0.022952 ] [0.63250092 0.23568678 0.977048 ] [0.36749908 0.76431322 0.977048 ] [0.63250092 0.76431322 0.022952 ] [0.36749908 0.022952 0.23568678] [0.63250092 0.977048 0.23568678] [0.36749908 0.977048 0.76431322] [0.63250092 0.022952 0.76431322] [0.022952 0.23568678 0.36749908] [0.977048 0.23568678 0.63250092] [0.977048 0.76431322 0.36749908] [0.022952 0.76431322 0.63250092] [0.23568678 0.36749908 0.022952 ] [0.23568678 0.63250092 0.977048 ] [0.76431322 0.36749908 0.977048 ] [0.76431322 0.63250092 0.022952 ]] cellpar = Cell([[12.426846949268853, 7.326057713488152e-32, 6.829886800974513e-34], [-8.197532722099182e-33, 12.426846949268853, 3.562060779401776e-20], [1.6004478828197253e-32, 3.562060779421855e-20, 12.426846949268853]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.98023375e-09 2.98023375e-09 2.98023375e-09] [-2.98023375e-09 -2.98023375e-09 2.98023375e-09] [-2.98023375e-09 2.98023375e-09 -2.98023375e-09] [ 2.98023375e-09 -2.98023375e-09 -2.98023375e-09] [ 2.98023375e-09 2.98023375e-09 2.98023375e-09] [-2.98023375e-09 -2.98023375e-09 2.98023375e-09] [-2.98023375e-09 2.98023375e-09 -2.98023375e-09] [ 2.98023375e-09 -2.98023375e-09 -2.98023375e-09] [-6.84893907e-09 -6.84893907e-09 1.13860447e-09] [ 6.84893907e-09 6.84893907e-09 1.13860447e-09] [ 6.84893907e-09 -6.84893907e-09 -1.13860447e-09] [-6.84893907e-09 6.84893907e-09 -1.13860447e-09] [ 1.13860447e-09 -6.84893907e-09 -6.84893907e-09] [ 1.13860447e-09 6.84893907e-09 6.84893907e-09] [-1.13860447e-09 6.84893907e-09 -6.84893907e-09] [-1.13860447e-09 -6.84893907e-09 6.84893907e-09] [-6.84893907e-09 1.13860447e-09 -6.84893907e-09] [ 6.84893907e-09 1.13860447e-09 6.84893907e-09] [-6.84893907e-09 -1.13860447e-09 6.84893907e-09] [ 6.84893907e-09 -1.13860447e-09 -6.84893907e-09] [-6.84893907e-09 -6.84893907e-09 1.13860447e-09] [ 6.84893907e-09 6.84893907e-09 1.13860447e-09] [ 6.84893907e-09 -6.84893907e-09 -1.13860447e-09] [-6.84893907e-09 6.84893907e-09 -1.13860447e-09] [ 1.13860447e-09 -6.84893907e-09 -6.84893907e-09] [ 1.13860447e-09 6.84893907e-09 6.84893907e-09] [-1.13860447e-09 6.84893907e-09 -6.84893907e-09] [-1.13860447e-09 -6.84893907e-09 6.84893907e-09] [-6.84893907e-09 1.13860447e-09 -6.84893907e-09] [ 6.84893907e-09 1.13860447e-09 6.84893907e-09] [-6.84893907e-09 -1.13860447e-09 6.84893907e-09] [ 6.84893907e-09 -1.13860447e-09 -6.84893907e-09] [-3.00621592e-09 -5.50865214e-09 5.84013728e-09] [ 3.00621592e-09 5.50865214e-09 5.84013728e-09] [ 3.00621592e-09 -5.50865214e-09 -5.84013728e-09] [-3.00621592e-09 5.50865214e-09 -5.84013728e-09] [ 5.84013728e-09 -3.00621592e-09 -5.50865214e-09] [ 5.84013728e-09 3.00621592e-09 5.50865214e-09] [-5.84013728e-09 3.00621592e-09 -5.50865214e-09] [-5.84013728e-09 -3.00621592e-09 5.50865214e-09] [-5.50865214e-09 5.84013728e-09 -3.00621592e-09] [ 5.50865214e-09 5.84013728e-09 3.00621592e-09] [-5.50865214e-09 -5.84013728e-09 3.00621592e-09] [ 5.50865214e-09 -5.84013728e-09 -3.00621592e-09] [-5.50865214e-09 -3.00621592e-09 5.84013728e-09] [ 5.50865214e-09 3.00621592e-09 5.84013728e-09] [-5.50865214e-09 3.00621592e-09 -5.84013728e-09] [ 5.50865214e-09 -3.00621592e-09 -5.84013728e-09] [-3.00621592e-09 5.84013728e-09 -5.50865214e-09] [ 3.00621592e-09 5.84013728e-09 5.50865214e-09] [ 3.00621592e-09 -5.84013728e-09 -5.50865214e-09] [-3.00621592e-09 -5.84013728e-09 5.50865214e-09] [ 5.84013728e-09 -5.50865214e-09 -3.00621592e-09] [ 5.84013728e-09 5.50865214e-09 3.00621592e-09] [-5.84013728e-09 -5.50865214e-09 3.00621592e-09] [-5.84013728e-09 5.50865214e-09 -3.00621592e-09] [-3.00621592e-09 -5.50865214e-09 5.84013728e-09] [ 3.00621592e-09 5.50865214e-09 5.84013728e-09] [ 3.00621592e-09 -5.50865214e-09 -5.84013728e-09] [-3.00621592e-09 5.50865214e-09 -5.84013728e-09] [ 5.84013728e-09 -3.00621592e-09 -5.50865214e-09] [ 5.84013728e-09 3.00621592e-09 5.50865214e-09] [-5.84013728e-09 3.00621592e-09 -5.50865214e-09] [-5.84013728e-09 -3.00621592e-09 5.50865214e-09] [-5.50865214e-09 5.84013728e-09 -3.00621592e-09] [ 5.50865214e-09 5.84013728e-09 3.00621592e-09] [-5.50865214e-09 -5.84013728e-09 3.00621592e-09] [ 5.50865214e-09 -5.84013728e-09 -3.00621592e-09] [-5.50865214e-09 -3.00621592e-09 5.84013728e-09] [ 5.50865214e-09 3.00621592e-09 5.84013728e-09] [-5.50865214e-09 3.00621592e-09 -5.84013728e-09] [ 5.50865214e-09 -3.00621592e-09 -5.84013728e-09] [-3.00621592e-09 5.84013728e-09 -5.50865214e-09] [ 3.00621592e-09 5.84013728e-09 5.50865214e-09] [ 3.00621592e-09 -5.84013728e-09 -5.50865214e-09] [-3.00621592e-09 -5.84013728e-09 5.50865214e-09] [ 5.84013728e-09 -5.50865214e-09 -3.00621592e-09] [ 5.84013728e-09 5.50865214e-09 3.00621592e-09] [-5.84013728e-09 -5.50865214e-09 3.00621592e-09] [-5.84013728e-09 5.50865214e-09 -3.00621592e-09]] stress = [-1.28928660e-10 -1.28928660e-10 -1.28928660e-10 -1.07098490e-27 1.08188725e-58 8.76013402e-60] energy per atom = -4.487442372881061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0