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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 11:18:03 -27.425391 28.0473 BFGS: 1 11:18:03 -29.413261 17.6731 BFGS: 2 11:18:03 -30.225337 0.4664 BFGS: 3 11:18:03 -30.229694 0.3574 BFGS: 4 11:18:03 -30.236797 0.4298 BFGS: 5 11:18:03 -30.249381 0.7881 BFGS: 6 11:18:03 -30.264213 0.6638 BFGS: 7 11:18:03 -30.277905 0.5429 BFGS: 8 11:18:03 -30.290133 0.3981 BFGS: 9 11:18:03 -30.300751 0.3183 BFGS: 10 11:18:03 -30.309777 0.2673 BFGS: 11 11:18:03 -30.317333 0.2449 BFGS: 12 11:18:03 -30.323582 0.2377 BFGS: 13 11:18:03 -30.328694 0.2690 BFGS: 14 11:18:03 -30.332831 0.2862 BFGS: 15 11:18:03 -30.336138 0.2897 BFGS: 16 11:18:03 -30.338740 0.2798 BFGS: 17 11:18:03 -30.340747 0.2572 BFGS: 18 11:18:03 -30.342249 0.2228 BFGS: 19 11:18:03 -30.343325 0.1809 BFGS: 20 11:18:03 -30.344049 0.1268 BFGS: 21 11:18:03 -30.344491 0.0586 BFGS: 22 11:18:03 -30.344718 0.0495 BFGS: 23 11:18:03 -30.344898 0.0498 BFGS: 24 11:18:03 -30.345283 0.1841 BFGS: 25 11:18:03 -30.345710 0.0504 BFGS: 26 11:18:03 -30.346441 0.0778 BFGS: 27 11:18:04 -30.347426 0.0904 BFGS: 28 11:18:04 -30.348691 0.1031 BFGS: 29 11:18:04 -30.350177 0.0945 BFGS: 30 11:18:04 -30.351892 0.0888 BFGS: 31 11:18:04 -30.353780 0.0684 BFGS: 32 11:18:04 -30.355875 0.0620 BFGS: 33 11:18:04 -30.358071 0.0465 BFGS: 34 11:18:04 -30.360517 0.0555 BFGS: 35 11:18:04 -30.362754 0.0863 BFGS: 36 11:18:04 -30.365392 0.0777 BFGS: 37 11:18:04 -30.367534 0.1311 BFGS: 38 11:18:04 -30.369805 0.0847 BFGS: 39 11:18:04 -30.371782 0.1251 BFGS: 40 11:18:04 -30.373558 0.0662 BFGS: 41 11:18:04 -30.374950 0.0775 BFGS: 42 11:18:04 -30.376004 0.0636 BFGS: 43 11:18:04 -30.376510 0.0511 BFGS: 44 11:18:04 -30.376560 0.3990 BFGS: 45 11:18:04 -30.376643 0.1120 BFGS: 46 11:18:04 -30.376675 0.0858 BFGS: 47 11:18:04 -30.376915 0.0937 BFGS: 48 11:18:04 -30.377127 0.2655 BFGS: 49 11:18:04 -30.377344 0.4255 BFGS: 50 11:18:04 -30.377613 0.5588 BFGS: 51 11:18:04 -30.377989 0.6377 BFGS: 52 11:18:04 -30.378503 0.6162 BFGS: 53 11:18:04 -30.379051 0.4813 BFGS: 54 11:18:04 -30.379426 0.4198 BFGS: 55 11:18:04 -30.379795 0.3001 BFGS: 56 11:18:04 -30.380037 0.3330 BFGS: 57 11:18:04 -30.380354 0.0859 BFGS: 58 11:18:04 -30.380496 0.2007 BFGS: 59 11:18:04 -30.380618 0.1599 BFGS: 60 11:18:04 -30.380665 0.0133 BFGS: 61 11:18:04 -30.380669 0.0275 BFGS: 62 11:18:04 -30.380670 0.0014 BFGS: 63 11:18:04 -30.380670 0.0000 BFGS: 64 11:18:04 -30.380670 0.0001 BFGS: 65 11:18:04 -30.380670 0.0000 BFGS: 66 11:18:04 -30.380670 0.0000 BFGS: 67 11:18:04 -30.380670 0.0000 BFGS: 68 11:18:04 -30.380670 0.0000 Minimization converged after 68 steps. Maximum force component: 7.62684795807892e-09 eV/Angstrom Maximum stress component: 2.7219069100016175e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 2.19890981e-32 9.90781048e-01] [5.00000000e-01 5.00000000e-01 4.90781048e-01] [0.00000000e+00 6.69151002e-32 2.02984413e-01] [5.00000000e-01 5.00000000e-01 7.02984413e-01] [8.08037902e-34 4.01869723e-32 7.78534539e-01] [5.00000000e-01 5.00000000e-01 2.78534539e-01]] cellpar = Cell([[4.063975208661905, -4.9464890121776066e-36, 2.644707868643592e-37], [2.8931170657402187e-36, 4.063975208661908, 2.307758232724659e-17], [1.9213948240086614e-37, 2.4445270853009e-17, 5.1603565154557]]) forces = [[ 1.26741891e-46 1.61249531e-26 3.40395078e-09] [ 1.26741891e-46 1.61249516e-26 3.40395078e-09] [ 1.57234980e-46 2.00044848e-26 4.22291422e-09] [ 1.57234980e-46 2.00044848e-26 4.22291422e-09] [-2.83976236e-46 -3.61293573e-26 -7.62684796e-09] [-2.83976236e-46 -3.61293573e-26 -7.62684796e-09]] stress = [ 1.54916969e-11 1.54916969e-11 -2.72190691e-10 -4.52119894e-27 1.17549206e-33 1.50224933e-50] energy per atom = -4.99429020958437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0