element(s): ['C', 'N'] AFLOW prototype label: AB2_hP6_164_c_2d 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: ['2.363', '4.5256877', '0.073825071', '0.46689141', '0.87828925'] 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. 0. 0.07382507] [0.33333333 0.66666667 0.53310859] [0.33333333 0.66666667 0.12171075]] spacegroup = 164 cell = [[2.363, 0, 0], [-1.1815, 2.0464180291426, 0], [0, 0, 10.6942]] ========================================= Step Time Energy fmax BFGS: 0 13:25:06 -22.833334 16.1293 BFGS: 1 13:25:06 -25.960871 13.4619 BFGS: 2 13:25:06 -28.667826 10.3242 BFGS: 3 13:25:06 -29.654325 5.7100 BFGS: 4 13:25:06 -30.701825 5.0232 BFGS: 5 13:25:07 -31.350889 3.4934 BFGS: 6 13:25:07 -31.821373 3.2810 BFGS: 7 13:25:07 -32.141531 2.5765 BFGS: 8 13:25:07 -32.371393 1.2938 BFGS: 9 13:25:07 -32.482068 0.5859 BFGS: 10 13:25:07 -32.496354 0.5174 BFGS: 11 13:25:07 -32.497640 0.7639 BFGS: 12 13:25:07 -32.498889 0.1428 BFGS: 13 13:25:07 -32.499428 0.1587 BFGS: 14 13:25:07 -32.499687 0.1317 BFGS: 15 13:25:07 -32.499962 0.0922 BFGS: 16 13:25:07 -32.500579 0.1683 BFGS: 17 13:25:07 -32.502133 0.2837 BFGS: 18 13:25:07 -32.504851 0.3925 BFGS: 19 13:25:07 -32.507739 0.4558 BFGS: 20 13:25:07 -32.510745 0.4922 BFGS: 21 13:25:07 -32.513821 0.6698 BFGS: 22 13:25:07 -32.517035 0.9175 BFGS: 23 13:25:08 -32.520624 1.1552 BFGS: 24 13:25:08 -32.524984 1.3406 BFGS: 25 13:25:08 -32.530509 1.4232 BFGS: 26 13:25:08 -32.537145 1.3839 BFGS: 27 13:25:08 -32.544073 1.2818 BFGS: 28 13:25:08 -32.550969 1.1996 BFGS: 29 13:25:08 -32.556883 1.2280 BFGS: 30 13:25:08 -32.562718 0.9140 BFGS: 31 13:25:08 -32.565379 1.5734 BFGS: 32 13:25:08 -32.569671 1.1882 BFGS: 33 13:25:08 -32.573546 1.2398 BFGS: 34 13:25:08 -32.578655 0.9720 BFGS: 35 13:25:08 -32.582951 0.9896 BFGS: 36 13:25:08 -32.588421 0.3480 BFGS: 37 13:25:08 -32.590059 0.7097 BFGS: 38 13:25:09 -32.591348 0.0909 BFGS: 39 13:25:09 -32.591545 0.0755 BFGS: 40 13:25:09 -32.591679 0.0113 BFGS: 41 13:25:09 -32.591692 0.0151 BFGS: 42 13:25:09 -32.591692 0.0077 BFGS: 43 13:25:09 -32.591691 0.0007 BFGS: 44 13:25:09 -32.591691 0.0001 BFGS: 45 13:25:09 -32.591691 0.0001 BFGS: 46 13:25:09 -32.591691 0.0000 BFGS: 47 13:25:09 -32.591691 0.0000 BFGS: 48 13:25:09 -32.591691 0.0000 BFGS: 49 13:25:09 -32.591691 0.0000 Minimization converged after 49 steps. Maximum force component: 3.926614425434916e-09 eV/Angstrom Maximum stress component: 3.38783442453675e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[1.42683519e-34 6.17147843e-34 9.22234578e-02] [1.10324124e-33 0.00000000e+00 9.07776542e-01] [3.33333333e-01 6.66666667e-01 5.16025580e-01] [6.66666667e-01 3.33333333e-01 4.83974420e-01] [3.33333333e-01 6.66666667e-01 1.32620699e-01] [6.66666667e-01 3.33333333e-01 8.67379301e-01]] cellpar = Cell([[2.5457408687018046, -1.1827369171880745e-17, -1.359515735475564e-22], [-1.2728704343509023, 2.204676263748027, -2.7190314709513597e-22], [-4.671635131767534e-22, -1.348584900440871e-21, 8.578190160839005]]) forces = [[-2.13841260e-31 -6.17306544e-31 3.92661443e-09] [ 2.13841260e-31 6.17306544e-31 -3.92661443e-09] [-3.21022975e-31 -5.40228413e-31 -2.51249931e-10] [-3.48388841e-31 -6.19226863e-31 2.51249931e-10] [-1.57397402e-31 -4.54367162e-31 2.89017615e-09] [ 1.57397402e-31 4.54367162e-31 -2.89017615e-09]] stress = [-3.38783442e-10 -3.38783442e-10 -2.72069238e-10 -6.11054786e-30 -2.11675587e-30 -9.71307886e-26] energy per atom = -5.327936099161136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0