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: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 16:06:27 -73.585287 11.8859 BFGS: 1 16:06:28 -74.876304 11.8019 BFGS: 2 16:06:28 -76.132555 11.5557 BFGS: 3 16:06:29 -77.410508 11.4537 BFGS: 4 16:06:29 -78.729875 11.9643 BFGS: 5 16:06:30 -80.290466 15.0446 BFGS: 6 16:06:30 -81.985476 10.1410 BFGS: 7 16:06:30 -82.382184 0.9469 BFGS: 8 16:06:31 -82.421924 0.6455 BFGS: 9 16:06:32 -82.524856 1.8209 BFGS: 10 16:06:32 -82.557355 1.3376 BFGS: 11 16:06:33 -82.582740 0.4860 BFGS: 12 16:06:33 -82.591228 0.2856 BFGS: 13 16:06:33 -82.600419 0.4202 BFGS: 14 16:06:34 -82.605352 0.3373 BFGS: 15 16:06:35 -82.613032 0.1496 BFGS: 16 16:06:35 -82.616170 0.1782 BFGS: 17 16:06:35 -82.617927 0.1454 BFGS: 18 16:06:36 -82.618236 0.0490 BFGS: 19 16:06:36 -82.618241 0.0095 BFGS: 20 16:06:36 -82.618237 0.0005 BFGS: 21 16:06:36 -82.618237 0.0000 BFGS: 22 16:06:37 -82.618237 0.0000 BFGS: 23 16:06:37 -82.618237 0.0000 BFGS: 24 16:06:37 -82.618237 0.0000 BFGS: 25 16:06:37 -82.618237 0.0000 Minimization converged after 25 steps. Maximum force component: 3.426936580555195e-10 eV/Angstrom Maximum stress component: 1.8111089265939422e-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 = [[0.18108474 0.77805808 0.25 ] [0.22194192 0.40302666 0.25 ] [0.59697334 0.81891526 0.25 ] [0.81891526 0.22194192 0.75 ] [0.77805808 0.59697334 0.75 ] [0.40302666 0.18108474 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33221149 0.04029575 0.25 ] [0.95970425 0.29191574 0.25 ] [0.70808426 0.66778851 0.25 ] [0.66778851 0.95970425 0.75 ] [0.04029575 0.70808426 0.75 ] [0.29191574 0.33221149 0.75 ]] cellpar = Cell([[6.526731803941821, -1.792422158594998e-14, -2.804870246848368e-36], [-3.2633659019708956, 5.65231554590146, 5.062901129940814e-37], [-1.135869157213351e-35, 6.357102154401734e-36, 2.52317226731721]]) forces = [[-1.24570709e-10 -7.05105866e-11 6.47134845e-47] [ 1.23349314e-10 -7.26261050e-11 -3.31738660e-31] [ 1.22139511e-12 1.43136692e-10 -3.31738660e-31] [ 1.24570709e-10 7.05105866e-11 -6.47134845e-47] [-1.23349314e-10 7.26261050e-11 4.14950162e-47] [-1.22139511e-12 -1.43136692e-10 3.31738660e-31] [ 2.05947342e-29 3.56711261e-29 -1.45060800e-65] [ 4.80543799e-29 -3.56711261e-29 -1.49959531e-65] [-2.80821583e-10 -1.98990067e-10 3.31738660e-31] [ 3.12741244e-10 -1.43703591e-10 -6.63477320e-31] [-3.19196618e-11 3.42693658e-10 6.63477320e-31] [ 2.80821583e-10 1.98990067e-10 -3.31738660e-31] [-3.12741244e-10 1.43703591e-10 1.11617446e-46] [ 3.19196618e-11 -3.42693658e-10 -9.95215979e-31]] stress = [-1.64803205e-10 -1.64803205e-10 -1.81110893e-10 -1.84376632e-32 -3.19349694e-32 -4.01525189e-26] energy per atom = -5.79745042977713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0