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 16:31:26 -363.606748 0.240387 BFGS: 1 16:31:26 -363.649257 0.173736 BFGS: 2 16:31:26 -363.697095 0.116585 BFGS: 3 16:31:26 -363.709995 0.115182 BFGS: 4 16:31:26 -363.743460 0.129097 BFGS: 5 16:31:26 -363.757190 0.120495 BFGS: 6 16:31:26 -363.771131 0.108216 BFGS: 7 16:31:26 -363.782670 0.113570 BFGS: 8 16:31:27 -363.796343 0.121389 BFGS: 9 16:31:27 -363.806696 0.101579 BFGS: 10 16:31:27 -363.813040 0.099588 BFGS: 11 16:31:27 -363.816394 0.096667 BFGS: 12 16:31:27 -363.818372 0.093329 BFGS: 13 16:31:27 -363.819642 0.090211 BFGS: 14 16:31:27 -363.821163 0.085992 BFGS: 15 16:31:27 -363.823900 0.077995 BFGS: 16 16:31:27 -363.829058 0.065110 BFGS: 17 16:31:27 -363.836074 0.072306 BFGS: 18 16:31:28 -363.842915 0.061677 BFGS: 19 16:31:28 -363.848142 0.029226 BFGS: 20 16:31:28 -363.848960 0.012020 BFGS: 21 16:31:28 -363.849106 0.008894 BFGS: 22 16:31:28 -363.849121 0.005236 BFGS: 23 16:31:28 -363.849127 0.001750 BFGS: 24 16:31:28 -363.849128 0.000403 BFGS: 25 16:31:28 -363.849128 0.000131 BFGS: 26 16:31:28 -363.849128 0.000024 BFGS: 27 16:31:28 -363.849128 0.000003 BFGS: 28 16:31:29 -363.849128 0.000001 BFGS: 29 16:31:29 -363.849128 0.000000 BFGS: 30 16:31:29 -363.849128 0.000000 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