element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:46:45 -221.127727 0.4177 BFGS: 1 15:46:46 -221.154572 0.3241 BFGS: 2 15:46:46 -221.161043 0.3197 BFGS: 3 15:46:46 -221.163459 0.3072 BFGS: 4 15:46:46 -221.173428 0.2398 BFGS: 5 15:46:46 -221.177937 0.1959 BFGS: 6 15:46:46 -221.183212 0.1421 BFGS: 7 15:46:46 -221.189617 0.1736 BFGS: 8 15:46:46 -221.194416 0.1235 BFGS: 9 15:46:46 -221.195693 0.0463 BFGS: 10 15:46:46 -221.195829 0.0137 BFGS: 11 15:46:46 -221.195843 0.0028 BFGS: 12 15:46:46 -221.195843 0.0028 BFGS: 13 15:46:46 -221.195844 0.0027 BFGS: 14 15:46:46 -221.195845 0.0022 BFGS: 15 15:46:46 -221.195846 0.0028 BFGS: 16 15:46:46 -221.195848 0.0019 BFGS: 17 15:46:46 -221.195848 0.0005 BFGS: 18 15:46:46 -221.195848 0.0000 BFGS: 19 15:46:46 -221.195848 0.0000 BFGS: 20 15:46:46 -221.195848 0.0000 BFGS: 21 15:46:46 -221.195848 0.0000 BFGS: 22 15:46:46 -221.195848 0.0000 Minimization converged after 22 steps. Maximum force component: 7.775917992836058e-09 eV/Angstrom Maximum stress component: 4.4498711112581725e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5213443304358045, -1.5759614347088783e-19, 9.86581019594072e-18], [-1.2606721652179018, 2.1835482418452727, -9.862069078505812e-18], [-1.0023962638591635e-16, -7.032400352397535e-17, 30.88003537718935]]) forces = [[-2.06376590e-26 -1.44797232e-26 6.35778385e-09] [ 2.06362225e-26 1.44799146e-26 -6.35778385e-09] [-2.06382530e-26 -1.44792686e-26 6.35778385e-09] [ 2.06366645e-26 1.44795318e-26 -6.35778385e-09] [-2.06379905e-26 -1.44799146e-26 6.35778385e-09] [ 2.06365540e-26 1.44789576e-26 -6.35778385e-09] [-3.03327155e-28 -2.12683173e-28 9.33074544e-11] [ 3.03216655e-28 2.12109001e-28 -9.33074544e-11] [-3.02940407e-28 -2.12013305e-28 9.33074544e-11] [ 3.02664158e-28 2.12491782e-28 -9.33074544e-11] [-3.03216655e-28 -2.12300391e-28 9.33074544e-11] [ 3.02664158e-28 2.12491782e-28 -9.33074544e-11] [-2.52413103e-26 -1.77083723e-26 7.77591799e-09] [ 2.52412827e-26 1.77083244e-26 -7.77591799e-09] [-2.52413932e-26 -1.77083244e-26 7.77591799e-09] [ 2.52410893e-26 1.77083723e-26 -7.77591799e-09] [-2.52411722e-26 -1.77087072e-26 7.77591799e-09] [ 2.52407302e-26 1.77083244e-26 -7.77591799e-09] [ 8.86338251e-27 6.21795728e-27 -2.73054080e-09] [-8.86294051e-27 -6.21872284e-27 2.73054080e-09] [ 8.86338251e-27 6.21795728e-27 -2.73054080e-09] [-8.86338251e-27 -6.21795728e-27 2.73054080e-09] [ 8.86426650e-27 6.21795728e-27 -2.73054080e-09] [-8.86338251e-27 -6.21795728e-27 2.73054080e-09] [ 1.08692436e-26 7.62540444e-27 -3.34837708e-09] [-1.08688292e-26 -7.62497381e-27 3.34837708e-09] [ 1.08691607e-26 7.62535659e-27 -3.34837708e-09] [-1.08691883e-26 -7.62516520e-27 3.34837708e-09] [ 1.08689397e-26 7.62554798e-27 -3.34837708e-09] [-1.08687187e-26 -7.62535659e-27 3.34837708e-09]] stress = [ 4.44987111e-11 4.44987111e-11 -1.91357331e-11 -3.47164595e-27 6.33309407e-27 4.06299789e-29] energy per atom = -7.373194935708285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0