element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_tI6_107_a_a_a Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6344', '0.93250475', '0.99606852', '0.24845701', '0.72777447'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N'] representative atom coordinates = [[0. 0. 0.99606852] [0. 0. 0.24845701] [0. 0. 0.72777447]] spacegroup = 107 cell = [[4.6344, 0, 0], [0, 4.6344, 0], [0, 0, 4.3216]] ========================================= Step Time Energy fmax BFGS: 0 19:02:43 -27.425391 28.047298 BFGS: 1 19:02:43 -29.413261 17.673132 BFGS: 2 19:02:43 -30.225337 0.466391 BFGS: 3 19:02:43 -30.229694 0.357359 BFGS: 4 19:02:43 -30.236797 0.429779 BFGS: 5 19:02:43 -30.249381 0.788091 BFGS: 6 19:02:43 -30.264213 0.663754 BFGS: 7 19:02:43 -30.277905 0.542886 BFGS: 8 19:02:43 -30.290133 0.398098 BFGS: 9 19:02:43 -30.300751 0.318281 BFGS: 10 19:02:43 -30.309777 0.267349 BFGS: 11 19:02:43 -30.317333 0.244851 BFGS: 12 19:02:43 -30.323582 0.237672 BFGS: 13 19:02:43 -30.328694 0.269036 BFGS: 14 19:02:43 -30.332831 0.286244 BFGS: 15 19:02:43 -30.336138 0.289670 BFGS: 16 19:02:43 -30.338740 0.279802 BFGS: 17 19:02:43 -30.340747 0.257248 BFGS: 18 19:02:43 -30.342249 0.222771 BFGS: 19 19:02:43 -30.343325 0.180858 BFGS: 20 19:02:43 -30.344049 0.126814 BFGS: 21 19:02:43 -30.344491 0.058591 BFGS: 22 19:02:43 -30.344718 0.049488 BFGS: 23 19:02:43 -30.344898 0.049781 BFGS: 24 19:02:43 -30.345283 0.184105 BFGS: 25 19:02:43 -30.345710 0.050449 BFGS: 26 19:02:43 -30.346441 0.077823 BFGS: 27 19:02:43 -30.347426 0.090404 BFGS: 28 19:02:43 -30.348691 0.103096 BFGS: 29 19:02:44 -30.350177 0.094544 BFGS: 30 19:02:44 -30.351892 0.088808 BFGS: 31 19:02:44 -30.353780 0.068377 BFGS: 32 19:02:44 -30.355875 0.061956 BFGS: 33 19:02:44 -30.358071 0.046469 BFGS: 34 19:02:44 -30.360517 0.055470 BFGS: 35 19:02:44 -30.362754 0.086321 BFGS: 36 19:02:44 -30.365392 0.077709 BFGS: 37 19:02:44 -30.367534 0.131060 BFGS: 38 19:02:44 -30.369805 0.084748 BFGS: 39 19:02:44 -30.371782 0.125127 BFGS: 40 19:02:44 -30.373558 0.066246 BFGS: 41 19:02:44 -30.374950 0.077508 BFGS: 42 19:02:44 -30.376004 0.063560 BFGS: 43 19:02:44 -30.376510 0.051123 BFGS: 44 19:02:44 -30.376560 0.398984 BFGS: 45 19:02:44 -30.376643 0.111978 BFGS: 46 19:02:44 -30.376675 0.085766 BFGS: 47 19:02:44 -30.376915 0.093692 BFGS: 48 19:02:44 -30.377127 0.265477 BFGS: 49 19:02:44 -30.377344 0.425476 BFGS: 50 19:02:44 -30.377613 0.558769 BFGS: 51 19:02:44 -30.377989 0.637718 BFGS: 52 19:02:44 -30.378503 0.616157 BFGS: 53 19:02:44 -30.379051 0.481262 BFGS: 54 19:02:44 -30.379426 0.419805 BFGS: 55 19:02:44 -30.379795 0.300052 BFGS: 56 19:02:44 -30.380037 0.332964 BFGS: 57 19:02:44 -30.380354 0.085860 BFGS: 58 19:02:44 -30.380496 0.200728 BFGS: 59 19:02:44 -30.380618 0.159935 BFGS: 60 19:02:44 -30.380665 0.013296 BFGS: 61 19:02:44 -30.380669 0.027485 BFGS: 62 19:02:44 -30.380670 0.001420 BFGS: 63 19:02:44 -30.380670 0.000034 BFGS: 64 19:02:44 -30.380670 0.000127 BFGS: 65 19:02:44 -30.380670 0.000026 BFGS: 66 19:02:44 -30.380670 0.000001 BFGS: 67 19:02:44 -30.380670 0.000000 BFGS: 68 19:02:44 -30.380670 0.000000 Minimization converged after 68 steps. Maximum force component: 7.62621004034061e-09 eV/Angstrom Maximum stress component: 2.721739213882952e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 9.09893713e-33 9.90781048e-01] [5.00000000e-01 5.00000000e-01 4.90781048e-01] [0.00000000e+00 6.90002733e-32 2.02984413e-01] [5.00000000e-01 5.00000000e-01 7.02984413e-01] [1.33877287e-32 3.03297904e-32 7.78534539e-01] [5.00000000e-01 5.00000000e-01 2.78534539e-01]] cellpar = Cell([[4.063975208662017, -8.681110927270311e-37, 2.6447078686169693e-37], [1.9507221149652906e-36, 4.06397520866202, -5.462754692641023e-17], [1.9213948239465978e-37, -6.862457262639678e-17, 5.160356515455342]]) forces = [[ 1.26719432e-46 -4.52591354e-26 3.40334759e-09] [ 1.26719432e-46 -4.52591354e-26 3.40334759e-09] [-1.56538631e-33 -5.61575343e-26 4.22287363e-09] [-7.82693155e-34 -5.61575347e-26 4.22287363e-09] [-2.83952484e-46 1.01416516e-25 -7.62621004e-09] [-2.83952484e-46 1.01416526e-25 -7.62621004e-09]] stress = [ 1.54916928e-11 1.54916928e-11 -2.72173921e-10 3.83694332e-26 -1.17549206e-33 1.65713765e-49] energy per atom = -4.994290209584361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0