element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_176_h_ch Parameter names: ['a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4505', '0.3756453', '0.17819633', '0.77310989', '0.32981532', '0.033098922'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.17819633 0.77310989 0.25 ] [0.33333333 0.66666667 0.25 ] [0.32981532 0.03309892 0.25 ]] spacegroup = 176 cell = [[6.4505, 0, 0], [-3.22525, 5.5862968671115, 0], [0, 0, 2.4231]] ========================================= Step Time Energy fmax BFGS: 0 08:59:33 -103.425987 1.336006 BFGS: 1 08:59:33 -103.468517 1.332435 BFGS: 2 08:59:33 -103.553683 1.192330 BFGS: 3 08:59:33 -103.627747 1.049004 BFGS: 4 08:59:33 -103.693467 0.904093 BFGS: 5 08:59:33 -103.750201 0.759643 BFGS: 6 08:59:33 -103.797189 0.617011 BFGS: 7 08:59:33 -103.834054 0.477119 BFGS: 8 08:59:33 -103.860807 0.340670 BFGS: 9 08:59:33 -103.877808 0.208401 BFGS: 10 08:59:33 -103.885925 0.104824 BFGS: 11 08:59:33 -103.887926 0.120789 BFGS: 12 08:59:33 -103.891227 0.128130 BFGS: 13 08:59:33 -103.895940 0.113747 BFGS: 14 08:59:33 -103.899480 0.076574 BFGS: 15 08:59:33 -103.900807 0.045085 BFGS: 16 08:59:33 -103.901158 0.048259 BFGS: 17 08:59:33 -103.901412 0.050508 BFGS: 18 08:59:33 -103.901725 0.042003 BFGS: 19 08:59:33 -103.902024 0.034673 BFGS: 20 08:59:33 -103.902303 0.035059 BFGS: 21 08:59:33 -103.902549 0.027293 BFGS: 22 08:59:33 -103.902718 0.014830 BFGS: 23 08:59:33 -103.902777 0.008738 BFGS: 24 08:59:33 -103.902786 0.002849 BFGS: 25 08:59:33 -103.902786 0.000676 BFGS: 26 08:59:33 -103.902786 0.000151 BFGS: 27 08:59:33 -103.902786 0.000033 BFGS: 28 08:59:33 -103.902786 0.000007 BFGS: 29 08:59:33 -103.902786 0.000001 BFGS: 30 08:59:33 -103.902786 0.000000 BFGS: 31 08:59:33 -103.902786 0.000000 Minimization converged after 31 steps. Maximum force component: 8.644171726743384e-09 eV/Angstrom Maximum stress component: 4.894858475862094e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.1812427 0.77726972 0.25 ] [0.22273028 0.40397298 0.25 ] [0.59602702 0.8187573 0.25 ] [0.8187573 0.22273028 0.75 ] [0.77726972 0.59602702 0.75 ] [0.40397298 0.1812427 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33068597 0.04007163 0.25 ] [0.95992837 0.29061434 0.25 ] [0.70938566 0.66931403 0.25 ] [0.66931403 0.95992837 0.75 ] [0.04007163 0.70938566 0.75 ] [0.29061434 0.33068597 0.75 ]] cellpar = Cell([[6.526319514203466, -2.5943560911945986e-14, 1.7873355133649677e-37], [-3.2631597571017106, 5.65195849251433, -9.44158178630277e-37], [6.04490280014033e-37, 3.2158268446891677e-37, 2.517262547190794]]) forces = [[ 6.54896872e-09 -5.94519689e-09 -6.61923337e-31] [ 1.87420718e-09 8.64417173e-09 -1.25599990e-45] [-8.42317590e-09 -2.69897484e-09 1.77505842e-46] [-6.54896872e-09 5.94519689e-09 4.13702086e-31] [-1.87420718e-09 -8.64417173e-09 2.48221251e-31] [ 8.42317590e-09 2.69897484e-09 -6.61923337e-31] [-1.07257465e-30 3.71550758e-31 -2.06851043e-32] [ 1.50160451e-30 -3.71550758e-31 2.06851043e-32] [ 4.79600172e-09 6.94531501e-09 -9.19050102e-46] [-8.41282010e-09 6.80801822e-10 -4.13702086e-31] [ 3.61681838e-09 -7.62611683e-09 1.25241161e-45] [-4.79600172e-09 -6.94531501e-09 9.19050102e-46] [ 8.41282010e-09 -6.80801822e-10 3.30961669e-31] [-3.61681838e-09 7.62611683e-09 3.30961669e-31]] stress = [-4.89485848e-10 -4.89485848e-10 4.21690840e-10 4.62052910e-33 8.00299115e-33 -1.93904617e-26] energy per atom = -7.421627588011753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0