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_ErhartAlbe_2005SiII_SiC__MO_408791041969_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 18:18:13 -363.606748 0.2404 BFGS: 1 18:18:14 -363.649257 0.1737 BFGS: 2 18:18:14 -363.697095 0.1166 BFGS: 3 18:18:14 -363.709995 0.1152 BFGS: 4 18:18:14 -363.743460 0.1291 BFGS: 5 18:18:14 -363.757190 0.1205 BFGS: 6 18:18:14 -363.771131 0.1082 BFGS: 7 18:18:14 -363.782670 0.1136 BFGS: 8 18:18:14 -363.796343 0.1214 BFGS: 9 18:18:15 -363.806696 0.1016 BFGS: 10 18:18:15 -363.813040 0.0996 BFGS: 11 18:18:15 -363.816394 0.0967 BFGS: 12 18:18:15 -363.818372 0.0933 BFGS: 13 18:18:15 -363.819642 0.0902 BFGS: 14 18:18:15 -363.821163 0.0860 BFGS: 15 18:18:15 -363.823900 0.0780 BFGS: 16 18:18:15 -363.829058 0.0651 BFGS: 17 18:18:15 -363.836074 0.0723 BFGS: 18 18:18:15 -363.842915 0.0617 BFGS: 19 18:18:15 -363.848142 0.0292 BFGS: 20 18:18:15 -363.848960 0.0120 BFGS: 21 18:18:15 -363.849106 0.0089 BFGS: 22 18:18:15 -363.849121 0.0052 BFGS: 23 18:18:15 -363.849127 0.0017 BFGS: 24 18:18:16 -363.849128 0.0004 BFGS: 25 18:18:16 -363.849128 0.0001 BFGS: 26 18:18:16 -363.849128 0.0000 BFGS: 27 18:18:17 -363.849128 0.0000 BFGS: 28 18:18:17 -363.849128 0.0000 BFGS: 29 18:18:17 -363.849128 0.0000 BFGS: 30 18:18:17 -363.849128 0.0000 Minimization converged after 30 steps. Maximum force component: 1.86968749604372e-09 eV/Angstrom Maximum stress component: 3.1963268557848296e-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 = [[7.71442742e-34 7.70371978e-34 7.70371978e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07972146e-01 1.07972146e-01 1.07972146e-01] [8.92027854e-01 8.92027854e-01 1.07972146e-01] [8.92027854e-01 1.07972146e-01 8.92027854e-01] [1.07972146e-01 8.92027854e-01 8.92027854e-01] [6.07972146e-01 6.07972146e-01 6.07972146e-01] [3.92027854e-01 3.92027854e-01 6.07972146e-01] [3.92027854e-01 6.07972146e-01 3.92027854e-01] [6.07972146e-01 3.92027854e-01 3.92027854e-01] [6.79170184e-02 6.79170184e-02 2.89617934e-01] [9.32082982e-01 9.32082982e-01 2.89617934e-01] [9.32082982e-01 6.79170184e-02 7.10382066e-01] [6.79170184e-02 9.32082982e-01 7.10382066e-01] [2.89617934e-01 6.79170184e-02 6.79170184e-02] [2.89617934e-01 9.32082982e-01 9.32082982e-01] [7.10382066e-01 9.32082982e-01 6.79170184e-02] [7.10382066e-01 6.79170184e-02 9.32082982e-01] [6.79170184e-02 2.89617934e-01 6.79170184e-02] [9.32082982e-01 2.89617934e-01 9.32082982e-01] [6.79170184e-02 7.10382066e-01 9.32082982e-01] [9.32082982e-01 7.10382066e-01 6.79170184e-02] [5.67917018e-01 5.67917018e-01 7.89617934e-01] [4.32082982e-01 4.32082982e-01 7.89617934e-01] [4.32082982e-01 5.67917018e-01 2.10382066e-01] [5.67917018e-01 4.32082982e-01 2.10382066e-01] [7.89617934e-01 5.67917018e-01 5.67917018e-01] [7.89617934e-01 4.32082982e-01 4.32082982e-01] [2.10382066e-01 4.32082982e-01 5.67917018e-01] [2.10382066e-01 5.67917018e-01 4.32082982e-01] [5.67917018e-01 7.89617934e-01 5.67917018e-01] [4.32082982e-01 7.89617934e-01 4.32082982e-01] [5.67917018e-01 2.10382066e-01 4.32082982e-01] [4.32082982e-01 2.10382066e-01 5.67917018e-01] [5.19234476e-01 8.67639993e-01 7.35160406e-01] [4.80765524e-01 1.32360007e-01 7.35160406e-01] [4.80765524e-01 8.67639993e-01 2.64839594e-01] [5.19234476e-01 1.32360007e-01 2.64839594e-01] [7.35160406e-01 5.19234476e-01 8.67639993e-01] [7.35160406e-01 4.80765524e-01 1.32360007e-01] [2.64839594e-01 4.80765524e-01 8.67639993e-01] [2.64839594e-01 5.19234476e-01 1.32360007e-01] [8.67639993e-01 7.35160406e-01 5.19234476e-01] [1.32360007e-01 7.35160406e-01 4.80765524e-01] [8.67639993e-01 2.64839594e-01 4.80765524e-01] [1.32360007e-01 2.64839594e-01 5.19234476e-01] [8.67639993e-01 5.19234476e-01 7.35160406e-01] [1.32360007e-01 4.80765524e-01 7.35160406e-01] [8.67639993e-01 4.80765524e-01 2.64839594e-01] [1.32360007e-01 5.19234476e-01 2.64839594e-01] [5.19234476e-01 7.35160406e-01 8.67639993e-01] [4.80765524e-01 7.35160406e-01 1.32360007e-01] [4.80765524e-01 2.64839594e-01 8.67639993e-01] [5.19234476e-01 2.64839594e-01 1.32360007e-01] [7.35160406e-01 8.67639993e-01 5.19234476e-01] [7.35160406e-01 1.32360007e-01 4.80765524e-01] [2.64839594e-01 8.67639993e-01 4.80765524e-01] [2.64839594e-01 1.32360007e-01 5.19234476e-01] [1.92344764e-02 3.67639993e-01 2.35160406e-01] [9.80765524e-01 6.32360007e-01 2.35160406e-01] [9.80765524e-01 3.67639993e-01 7.64839594e-01] [1.92344764e-02 6.32360007e-01 7.64839594e-01] [2.35160406e-01 1.92344764e-02 3.67639993e-01] [2.35160406e-01 9.80765524e-01 6.32360007e-01] [7.64839594e-01 9.80765524e-01 3.67639993e-01] [7.64839594e-01 1.92344764e-02 6.32360007e-01] [3.67639993e-01 2.35160406e-01 1.92344764e-02] [6.32360007e-01 2.35160406e-01 9.80765524e-01] [3.67639993e-01 7.64839594e-01 9.80765524e-01] [6.32360007e-01 7.64839594e-01 1.92344764e-02] [3.67639993e-01 1.92344764e-02 2.35160406e-01] [6.32360007e-01 9.80765524e-01 2.35160406e-01] [3.67639993e-01 9.80765524e-01 7.64839594e-01] [6.32360007e-01 1.92344764e-02 7.64839594e-01] [1.92344764e-02 2.35160406e-01 3.67639993e-01] [9.80765524e-01 2.35160406e-01 6.32360007e-01] [9.80765524e-01 7.64839594e-01 3.67639993e-01] [1.92344764e-02 7.64839594e-01 6.32360007e-01] [2.35160406e-01 3.67639993e-01 1.92344764e-02] [2.35160406e-01 6.32360007e-01 9.80765524e-01] [7.64839594e-01 3.67639993e-01 9.80765524e-01] [7.64839594e-01 6.32360007e-01 1.92344764e-02]] cellpar = Cell([[12.436644567364665, 5.76100859743248e-32, 3.875558475043189e-33], [-2.645069101718253e-32, 12.436644567364665, 1.6192702089608116e-18], [-5.229981115446761e-33, 1.6192702089610104e-18, 12.436644567364665]]) forces = [[-2.04391306e-31 -2.04391306e-31 -2.04391306e-31] [-2.04391306e-31 -2.04391306e-31 -2.04391306e-31] [ 1.86968750e-09 1.86968750e-09 1.86968750e-09] [-1.86968750e-09 -1.86968750e-09 1.86968750e-09] [-1.86968750e-09 1.86968750e-09 -1.86968750e-09] [ 1.86968750e-09 -1.86968750e-09 -1.86968750e-09] [ 1.86968750e-09 1.86968750e-09 1.86968750e-09] [-1.86968750e-09 -1.86968750e-09 1.86968750e-09] [-1.86968750e-09 1.86968750e-09 -1.86968750e-09] [ 1.86968750e-09 -1.86968750e-09 -1.86968750e-09] [ 5.30902135e-10 5.30902135e-10 -1.76918282e-09] [-5.30902135e-10 -5.30902135e-10 -1.76918282e-09] [-5.30902135e-10 5.30902135e-10 1.76918282e-09] [ 5.30902135e-10 -5.30902135e-10 1.76918282e-09] [-1.76918282e-09 5.30902135e-10 5.30902135e-10] [-1.76918282e-09 -5.30902135e-10 -5.30902135e-10] [ 1.76918282e-09 -5.30902135e-10 5.30902135e-10] [ 1.76918282e-09 5.30902135e-10 -5.30902135e-10] [ 5.30902135e-10 -1.76918282e-09 5.30902135e-10] [-5.30902135e-10 -1.76918282e-09 -5.30902135e-10] [ 5.30902135e-10 1.76918282e-09 -5.30902135e-10] [-5.30902135e-10 1.76918282e-09 5.30902135e-10] [ 5.30902135e-10 5.30902135e-10 -1.76918282e-09] [-5.30902135e-10 -5.30902135e-10 -1.76918282e-09] [-5.30902135e-10 5.30902135e-10 1.76918282e-09] [ 5.30902135e-10 -5.30902135e-10 1.76918282e-09] [-1.76918282e-09 5.30902135e-10 5.30902135e-10] [-1.76918282e-09 -5.30902135e-10 -5.30902135e-10] [ 1.76918282e-09 -5.30902135e-10 5.30902135e-10] [ 1.76918282e-09 5.30902135e-10 -5.30902135e-10] [ 5.30902135e-10 -1.76918282e-09 5.30902135e-10] [-5.30902135e-10 -1.76918282e-09 -5.30902135e-10] [ 5.30902135e-10 1.76918282e-09 -5.30902135e-10] [-5.30902135e-10 1.76918282e-09 5.30902135e-10] [-1.90372930e-10 3.99824716e-10 8.50579140e-10] [ 1.90372930e-10 -3.99824716e-10 8.50579140e-10] [ 1.90372930e-10 3.99824716e-10 -8.50579140e-10] [-1.90372930e-10 -3.99824716e-10 -8.50579140e-10] [ 8.50579140e-10 -1.90372930e-10 3.99824716e-10] [ 8.50579140e-10 1.90372930e-10 -3.99824716e-10] [-8.50579140e-10 1.90372930e-10 3.99824716e-10] [-8.50579140e-10 -1.90372930e-10 -3.99824716e-10] [ 3.99824716e-10 8.50579140e-10 -1.90372930e-10] [-3.99824716e-10 8.50579140e-10 1.90372930e-10] [ 3.99824716e-10 -8.50579140e-10 1.90372930e-10] [-3.99824716e-10 -8.50579140e-10 -1.90372930e-10] [ 3.99824716e-10 -1.90372930e-10 8.50579140e-10] [-3.99824716e-10 1.90372930e-10 8.50579140e-10] [ 3.99824716e-10 1.90372930e-10 -8.50579140e-10] [-3.99824716e-10 -1.90372930e-10 -8.50579140e-10] [-1.90372930e-10 8.50579140e-10 3.99824716e-10] [ 1.90372930e-10 8.50579140e-10 -3.99824716e-10] [ 1.90372930e-10 -8.50579140e-10 3.99824716e-10] [-1.90372930e-10 -8.50579140e-10 -3.99824716e-10] [ 8.50579140e-10 3.99824716e-10 -1.90372930e-10] [ 8.50579140e-10 -3.99824716e-10 1.90372930e-10] [-8.50579140e-10 3.99824716e-10 1.90372930e-10] [-8.50579140e-10 -3.99824716e-10 -1.90372930e-10] [-1.90372930e-10 3.99824716e-10 8.50579140e-10] [ 1.90372930e-10 -3.99824716e-10 8.50579140e-10] [ 1.90372930e-10 3.99824716e-10 -8.50579140e-10] [-1.90372930e-10 -3.99824716e-10 -8.50579140e-10] [ 8.50579140e-10 -1.90372930e-10 3.99824716e-10] [ 8.50579140e-10 1.90372930e-10 -3.99824716e-10] [-8.50579140e-10 1.90372930e-10 3.99824716e-10] [-8.50579140e-10 -1.90372930e-10 -3.99824716e-10] [ 3.99824716e-10 8.50579140e-10 -1.90372930e-10] [-3.99824716e-10 8.50579140e-10 1.90372930e-10] [ 3.99824716e-10 -8.50579140e-10 1.90372930e-10] [-3.99824716e-10 -8.50579140e-10 -1.90372930e-10] [ 3.99824716e-10 -1.90372930e-10 8.50579140e-10] [-3.99824716e-10 1.90372930e-10 8.50579140e-10] [ 3.99824716e-10 1.90372930e-10 -8.50579140e-10] [-3.99824716e-10 -1.90372930e-10 -8.50579140e-10] [-1.90372930e-10 8.50579140e-10 3.99824716e-10] [ 1.90372930e-10 8.50579140e-10 -3.99824716e-10] [ 1.90372930e-10 -8.50579140e-10 3.99824716e-10] [-1.90372930e-10 -8.50579140e-10 -3.99824716e-10] [ 8.50579140e-10 3.99824716e-10 -1.90372930e-10] [ 8.50579140e-10 -3.99824716e-10 1.90372930e-10] [-8.50579140e-10 3.99824716e-10 1.90372930e-10] [-8.50579140e-10 -3.99824716e-10 -1.90372930e-10]] stress = [ 3.19632686e-11 3.19632686e-11 3.19632686e-11 4.36348993e-28 -2.12511652e-34 -3.06536904e-51] energy per atom = -4.437184492108342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0