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 15:15:47 -22.833334 16.129345 BFGS: 1 15:15:47 -25.960871 13.461861 BFGS: 2 15:15:47 -28.667826 10.324212 BFGS: 3 15:15:47 -29.654325 5.709958 BFGS: 4 15:15:47 -30.701825 5.023204 BFGS: 5 15:15:47 -31.350889 3.493417 BFGS: 6 15:15:47 -31.821373 3.281012 BFGS: 7 15:15:47 -32.141531 2.576480 BFGS: 8 15:15:48 -32.371393 1.293825 BFGS: 9 15:15:48 -32.482068 0.585864 BFGS: 10 15:15:48 -32.496354 0.517390 BFGS: 11 15:15:48 -32.497640 0.763858 BFGS: 12 15:15:48 -32.498889 0.142768 BFGS: 13 15:15:48 -32.499428 0.158687 BFGS: 14 15:15:48 -32.499687 0.131741 BFGS: 15 15:15:49 -32.499962 0.092174 BFGS: 16 15:15:49 -32.500579 0.168293 BFGS: 17 15:15:49 -32.502133 0.283733 BFGS: 18 15:15:49 -32.504851 0.392482 BFGS: 19 15:15:49 -32.507739 0.455819 BFGS: 20 15:15:49 -32.510745 0.492176 BFGS: 21 15:15:50 -32.513821 0.669786 BFGS: 22 15:15:50 -32.517035 0.917520 BFGS: 23 15:15:50 -32.520624 1.155234 BFGS: 24 15:15:50 -32.524984 1.340621 BFGS: 25 15:15:50 -32.530509 1.423164 BFGS: 26 15:15:51 -32.537145 1.383865 BFGS: 27 15:15:51 -32.544073 1.281836 BFGS: 28 15:15:51 -32.550969 1.199649 BFGS: 29 15:15:51 -32.556883 1.228039 BFGS: 30 15:15:51 -32.562718 0.914050 BFGS: 31 15:15:51 -32.565379 1.573392 BFGS: 32 15:15:52 -32.569671 1.188205 BFGS: 33 15:15:52 -32.573546 1.239825 BFGS: 34 15:15:52 -32.578655 0.972017 BFGS: 35 15:15:52 -32.582951 0.989571 BFGS: 36 15:15:52 -32.588421 0.348040 BFGS: 37 15:15:52 -32.590059 0.709745 BFGS: 38 15:15:52 -32.591348 0.090895 BFGS: 39 15:15:52 -32.591545 0.075456 BFGS: 40 15:15:53 -32.591679 0.011280 BFGS: 41 15:15:53 -32.591692 0.015059 BFGS: 42 15:15:53 -32.591692 0.007726 BFGS: 43 15:15:54 -32.591691 0.000683 BFGS: 44 15:15:54 -32.591691 0.000111 BFGS: 45 15:15:54 -32.591691 0.000100 BFGS: 46 15:15:55 -32.591691 0.000025 BFGS: 47 15:15:55 -32.591691 0.000001 BFGS: 48 15:15:55 -32.591691 0.000000 BFGS: 49 15:15:55 -32.591691 0.000000 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