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 16:06:28 -103.425987 1.3360 BFGS: 1 16:06:29 -103.468517 1.3324 BFGS: 2 16:06:29 -103.553683 1.1923 BFGS: 3 16:06:29 -103.627747 1.0490 BFGS: 4 16:06:29 -103.693467 0.9041 BFGS: 5 16:06:29 -103.750201 0.7596 BFGS: 6 16:06:29 -103.797189 0.6170 BFGS: 7 16:06:29 -103.834054 0.4771 BFGS: 8 16:06:29 -103.860807 0.3407 BFGS: 9 16:06:29 -103.877808 0.2084 BFGS: 10 16:06:29 -103.885925 0.1048 BFGS: 11 16:06:29 -103.887926 0.1208 BFGS: 12 16:06:29 -103.891227 0.1281 BFGS: 13 16:06:29 -103.895940 0.1137 BFGS: 14 16:06:29 -103.899480 0.0766 BFGS: 15 16:06:29 -103.900807 0.0451 BFGS: 16 16:06:29 -103.901158 0.0483 BFGS: 17 16:06:29 -103.901412 0.0505 BFGS: 18 16:06:29 -103.901725 0.0420 BFGS: 19 16:06:29 -103.902024 0.0347 BFGS: 20 16:06:29 -103.902303 0.0351 BFGS: 21 16:06:29 -103.902549 0.0273 BFGS: 22 16:06:29 -103.902718 0.0148 BFGS: 23 16:06:29 -103.902777 0.0087 BFGS: 24 16:06:29 -103.902786 0.0028 BFGS: 25 16:06:29 -103.902786 0.0007 BFGS: 26 16:06:29 -103.902786 0.0002 BFGS: 27 16:06:29 -103.902786 0.0000 BFGS: 28 16:06:29 -103.902786 0.0000 BFGS: 29 16:06:29 -103.902786 0.0000 BFGS: 30 16:06:29 -103.902786 0.0000 BFGS: 31 16:06:29 -103.902786 0.0000 Minimization converged after 31 steps. Maximum force component: 8.644158200021737e-09 eV/Angstrom Maximum stress component: 4.894842525510915e-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([[6.526319514203467, -1.0233935568937965e-14, -3.8549722650454055e-37], [-3.2631597571017252, 5.651958492514323, -4.855722147270421e-37], [-5.387806181779868e-38, 6.136216012763561e-37, 2.517262547190795]]) forces = [[ 6.54896970e-09 -5.94516814e-09 3.26675308e-46] [ 1.87418179e-09 8.64415820e-09 -4.13702086e-31] [-8.42315149e-09 -2.69899006e-09 9.92885006e-31] [-6.54896970e-09 5.94516814e-09 -8.27404172e-32] [-1.87418179e-09 -8.64415820e-09 3.30961669e-31] [ 8.42315149e-09 2.69899006e-09 -3.30961669e-31] [-8.58059720e-31 1.34552528e-45 5.06839485e-68] [ 2.94958029e-31 -4.62524315e-46 -1.74226073e-68] [ 4.79600062e-09 6.94528290e-09 -1.11682999e-45] [-8.41279174e-09 6.80816927e-10 -3.72331877e-31] [ 3.61679112e-09 -7.62609983e-09 7.01610818e-46] [-4.79600062e-09 -6.94528290e-09 1.11682999e-45] [ 8.41279174e-09 -6.80816927e-10 3.30961669e-31] [-3.61679112e-09 7.62609983e-09 -7.01610818e-46]] stress = [-4.89484253e-10 -4.89484253e-10 4.21692868e-10 -5.77566137e-34 -1.00037389e-33 -1.99075632e-25] energy per atom = -7.421627588011757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0