element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:15:23 -110.425935 2.2980 BFGS: 1 16:15:23 -110.483332 2.0656 BFGS: 2 16:15:23 -110.581543 0.5681 BFGS: 3 16:15:23 -110.588418 0.5383 BFGS: 4 16:15:23 -110.615824 0.3909 BFGS: 5 16:15:23 -110.637102 0.3539 BFGS: 6 16:15:23 -110.654034 0.3033 BFGS: 7 16:15:23 -110.664392 0.1570 BFGS: 8 16:15:23 -110.666001 0.0625 BFGS: 9 16:15:23 -110.666238 0.0603 BFGS: 10 16:15:23 -110.666581 0.0581 BFGS: 11 16:15:23 -110.667049 0.0695 BFGS: 12 16:15:23 -110.667878 0.0832 BFGS: 13 16:15:23 -110.668502 0.0536 BFGS: 14 16:15:23 -110.668716 0.0172 BFGS: 15 16:15:23 -110.668745 0.0156 BFGS: 16 16:15:23 -110.668753 0.0142 BFGS: 17 16:15:23 -110.668770 0.0109 BFGS: 18 16:15:23 -110.668796 0.0092 BFGS: 19 16:15:23 -110.668821 0.0067 BFGS: 20 16:15:23 -110.668830 0.0022 BFGS: 21 16:15:23 -110.668831 0.0005 BFGS: 22 16:15:23 -110.668831 0.0002 BFGS: 23 16:15:23 -110.668831 0.0002 BFGS: 24 16:15:23 -110.668831 0.0002 BFGS: 25 16:15:23 -110.668831 0.0002 BFGS: 26 16:15:23 -110.668831 0.0001 BFGS: 27 16:15:23 -110.668831 0.0001 BFGS: 28 16:15:23 -110.668831 0.0000 BFGS: 29 16:15:23 -110.668831 0.0000 BFGS: 30 16:15:23 -110.668831 0.0000 BFGS: 31 16:15:23 -110.668831 0.0000 BFGS: 32 16:15:23 -110.668831 0.0000 BFGS: 33 16:15:23 -110.668831 0.0000 BFGS: 34 16:15:23 -110.668831 0.0000 Minimization converged after 34 steps. Maximum force component: 2.738902632470896e-09 eV/Angstrom Maximum stress component: 1.990518930679711e-10 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'] basis = [[5.58606667e-02 0.00000000e+00 1.19926467e-01] [9.44139333e-01 0.00000000e+00 8.80073533e-01] [5.55860667e-01 5.00000000e-01 1.19926467e-01] [4.44139333e-01 5.00000000e-01 8.80073533e-01] [5.57356320e-01 1.50518660e-34 3.45122259e-01] [4.42643680e-01 3.01037320e-34 6.54877741e-01] [5.73563198e-02 5.00000000e-01 3.45122259e-01] [9.42643680e-01 5.00000000e-01 6.54877741e-01] [2.15435018e-01 0.00000000e+00 9.43920518e-01] [7.84564982e-01 0.00000000e+00 5.60794816e-02] [7.15435018e-01 5.00000000e-01 9.43920518e-01] [2.84564982e-01 5.00000000e-01 5.60794816e-02] [7.28481641e-01 0.00000000e+00 4.19621199e-01] [2.71518359e-01 0.00000000e+00 5.80378801e-01] [2.28481641e-01 5.00000000e-01 4.19621199e-01] [7.71518359e-01 5.00000000e-01 5.80378801e-01]] cellpar = Cell([[9.193513059434194, 1.00452192528626e-20, 0.07401294833780606], [9.248608660318786e-21, 2.5590580485057957, 1.753953355105666e-18], [0.5408921086123021, 2.864373667339657e-18, 4.135013567698337]]) forces = [[ 1.28499988e-12 -1.66572210e-27 -2.40259374e-09] [-1.28499988e-12 1.66572210e-27 2.40259374e-09] [ 1.28499988e-12 -1.66597444e-27 -2.40259374e-09] [-1.28499988e-12 1.66572210e-27 2.40259374e-09] [-7.43284968e-10 1.90221549e-27 2.73890263e-09] [ 7.43284968e-10 -1.90221549e-27 -2.73890263e-09] [-7.43284968e-10 1.90221549e-27 2.73890263e-09] [ 7.43284968e-10 -1.90221549e-27 -2.73890263e-09] [-1.57837972e-09 9.93466520e-28 1.42273562e-09] [ 1.57837972e-09 -9.93466520e-28 -1.42273562e-09] [-1.57837972e-09 9.93466520e-28 1.42273562e-09] [ 1.57837972e-09 -9.93466520e-28 -1.42273562e-09] [-2.97363745e-10 -3.94272763e-28 -5.70615930e-10] [ 2.97363745e-10 3.94272763e-28 5.70615930e-10] [-2.97363745e-10 -3.94272763e-28 -5.70615930e-10] [ 2.97363745e-10 3.94272763e-28 5.70615930e-10]] stress = [-6.57656152e-11 -5.50858084e-11 1.99051893e-10 1.22315858e-26 -2.58631414e-11 2.24259310e-31] energy per atom = -6.91680193760163 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0