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 18:18:08 -367.687821 0.4627 BFGS: 1 18:18:08 -367.804448 0.2594 BFGS: 2 18:18:09 -367.866504 0.1531 BFGS: 3 18:18:09 -367.872632 0.1532 BFGS: 4 18:18:09 -367.888574 0.1512 BFGS: 5 18:18:09 -367.891372 0.1491 BFGS: 6 18:18:09 -367.895850 0.1433 BFGS: 7 18:18:09 -367.900400 0.1356 BFGS: 8 18:18:09 -367.906896 0.1227 BFGS: 9 18:18:09 -367.913920 0.1082 BFGS: 10 18:18:09 -367.923768 0.1040 BFGS: 11 18:18:09 -367.935390 0.1012 BFGS: 12 18:18:09 -367.947285 0.0920 BFGS: 13 18:18:10 -367.958321 0.0759 BFGS: 14 18:18:10 -367.966445 0.0551 BFGS: 15 18:18:10 -367.968676 0.0338 BFGS: 16 18:18:10 -367.969227 0.0186 BFGS: 17 18:18:11 -367.969494 0.0098 BFGS: 18 18:18:11 -367.969616 0.0081 BFGS: 19 18:18:11 -367.969774 0.0121 BFGS: 20 18:18:11 -367.969928 0.0176 BFGS: 21 18:18:11 -367.970094 0.0180 BFGS: 22 18:18:11 -367.970208 0.0122 BFGS: 23 18:18:11 -367.970258 0.0048 BFGS: 24 18:18:12 -367.970271 0.0017 BFGS: 25 18:18:12 -367.970274 0.0007 BFGS: 26 18:18:13 -367.970275 0.0002 BFGS: 27 18:18:13 -367.970275 0.0000 BFGS: 28 18:18:13 -367.970275 0.0000 BFGS: 29 18:18:14 -367.970275 0.0000 BFGS: 30 18:18:15 -367.970275 0.0000 BFGS: 31 18:18:16 -367.970275 0.0000 Minimization converged after 31 steps. Maximum force component: 6.848929326561291e-09 eV/Angstrom Maximum stress component: 1.289294818319426e-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([[12.426846949268848, -1.0125264056688616e-32, 5.1854489035636125e-33], [1.7098475534708073e-33, 12.426846949268848, 1.6512762647641894e-19], [-5.178805796025009e-33, 1.651276264766144e-19, 12.426846949268848]]) forces = [[ 5.10575715e-32 5.10575715e-32 5.10575715e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.98022097e-09 2.98022097e-09 2.98022097e-09] [-2.98022097e-09 -2.98022097e-09 2.98022097e-09] [-2.98022097e-09 2.98022097e-09 -2.98022097e-09] [ 2.98022097e-09 -2.98022097e-09 -2.98022097e-09] [ 2.98022097e-09 2.98022097e-09 2.98022097e-09] [-2.98022097e-09 -2.98022097e-09 2.98022097e-09] [-2.98022097e-09 2.98022097e-09 -2.98022097e-09] [ 2.98022097e-09 -2.98022097e-09 -2.98022097e-09] [-6.84892933e-09 -6.84892933e-09 1.13860933e-09] [ 6.84892933e-09 6.84892933e-09 1.13860933e-09] [ 6.84892933e-09 -6.84892933e-09 -1.13860933e-09] [-6.84892933e-09 6.84892933e-09 -1.13860933e-09] [ 1.13860933e-09 -6.84892933e-09 -6.84892933e-09] [ 1.13860933e-09 6.84892933e-09 6.84892933e-09] [-1.13860933e-09 6.84892933e-09 -6.84892933e-09] [-1.13860933e-09 -6.84892933e-09 6.84892933e-09] [-6.84892933e-09 1.13860933e-09 -6.84892933e-09] [ 6.84892933e-09 1.13860933e-09 6.84892933e-09] [-6.84892933e-09 -1.13860933e-09 6.84892933e-09] [ 6.84892933e-09 -1.13860933e-09 -6.84892933e-09] [-6.84892933e-09 -6.84892933e-09 1.13860933e-09] [ 6.84892933e-09 6.84892933e-09 1.13860933e-09] [ 6.84892933e-09 -6.84892933e-09 -1.13860933e-09] [-6.84892933e-09 6.84892933e-09 -1.13860933e-09] [ 1.13860933e-09 -6.84892933e-09 -6.84892933e-09] [ 1.13860933e-09 6.84892933e-09 6.84892933e-09] [-1.13860933e-09 6.84892933e-09 -6.84892933e-09] [-1.13860933e-09 -6.84892933e-09 6.84892933e-09] [-6.84892933e-09 1.13860933e-09 -6.84892933e-09] [ 6.84892933e-09 1.13860933e-09 6.84892933e-09] [-6.84892933e-09 -1.13860933e-09 6.84892933e-09] [ 6.84892933e-09 -1.13860933e-09 -6.84892933e-09] [-3.00621753e-09 -5.50869330e-09 5.84013382e-09] [ 3.00621753e-09 5.50869330e-09 5.84013382e-09] [ 3.00621753e-09 -5.50869330e-09 -5.84013382e-09] [-3.00621753e-09 5.50869330e-09 -5.84013382e-09] [ 5.84013382e-09 -3.00621753e-09 -5.50869330e-09] [ 5.84013382e-09 3.00621753e-09 5.50869330e-09] [-5.84013382e-09 3.00621753e-09 -5.50869330e-09] [-5.84013382e-09 -3.00621753e-09 5.50869330e-09] [-5.50869330e-09 5.84013382e-09 -3.00621753e-09] [ 5.50869330e-09 5.84013382e-09 3.00621753e-09] [-5.50869330e-09 -5.84013382e-09 3.00621753e-09] [ 5.50869330e-09 -5.84013382e-09 -3.00621753e-09] [-5.50869330e-09 -3.00621753e-09 5.84013382e-09] [ 5.50869330e-09 3.00621753e-09 5.84013382e-09] [-5.50869330e-09 3.00621753e-09 -5.84013382e-09] [ 5.50869330e-09 -3.00621753e-09 -5.84013382e-09] [-3.00621753e-09 5.84013382e-09 -5.50869330e-09] [ 3.00621753e-09 5.84013382e-09 5.50869330e-09] [ 3.00621753e-09 -5.84013382e-09 -5.50869330e-09] [-3.00621753e-09 -5.84013382e-09 5.50869330e-09] [ 5.84013382e-09 -5.50869330e-09 -3.00621753e-09] [ 5.84013382e-09 5.50869330e-09 3.00621753e-09] [-5.84013382e-09 -5.50869330e-09 3.00621753e-09] [-5.84013382e-09 5.50869330e-09 -3.00621753e-09] [-3.00621753e-09 -5.50869330e-09 5.84013382e-09] [ 3.00621753e-09 5.50869330e-09 5.84013382e-09] [ 3.00621753e-09 -5.50869330e-09 -5.84013382e-09] [-3.00621753e-09 5.50869330e-09 -5.84013382e-09] [ 5.84013382e-09 -3.00621753e-09 -5.50869330e-09] [ 5.84013382e-09 3.00621753e-09 5.50869330e-09] [-5.84013382e-09 3.00621753e-09 -5.50869330e-09] [-5.84013382e-09 -3.00621753e-09 5.50869330e-09] [-5.50869330e-09 5.84013382e-09 -3.00621753e-09] [ 5.50869330e-09 5.84013382e-09 3.00621753e-09] [-5.50869330e-09 -5.84013382e-09 3.00621753e-09] [ 5.50869330e-09 -5.84013382e-09 -3.00621753e-09] [-5.50869330e-09 -3.00621753e-09 5.84013382e-09] [ 5.50869330e-09 3.00621753e-09 5.84013382e-09] [-5.50869330e-09 3.00621753e-09 -5.84013382e-09] [ 5.50869330e-09 -3.00621753e-09 -5.84013382e-09] [-3.00621753e-09 5.84013382e-09 -5.50869330e-09] [ 3.00621753e-09 5.84013382e-09 5.50869330e-09] [ 3.00621753e-09 -5.84013382e-09 -5.50869330e-09] [-3.00621753e-09 -5.84013382e-09 5.50869330e-09] [ 5.84013382e-09 -5.50869330e-09 -3.00621753e-09] [ 5.84013382e-09 5.50869330e-09 3.00621753e-09] [-5.84013382e-09 -5.50869330e-09 3.00621753e-09] [-5.84013382e-09 5.50869330e-09 -3.00621753e-09]] stress = [-1.28929482e-10 -1.28929482e-10 -1.28929482e-10 -3.98333160e-29 -1.92535014e-59 -2.93040621e-61] energy per atom = -4.487442372881059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0