element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 18:00:02 -22.136102 1.848968 BFGS: 1 18:00:02 -21.202402 19.812218 BFGS: 2 18:00:02 -22.146493 0.356600 BFGS: 3 18:00:02 -22.146866 0.063279 BFGS: 4 18:00:02 -22.146880 0.009459 BFGS: 5 18:00:02 -22.146882 0.009441 BFGS: 6 18:00:02 -22.146932 0.074930 BFGS: 7 18:00:02 -22.147003 0.128380 BFGS: 8 18:00:02 -22.147139 0.164051 BFGS: 9 18:00:03 -22.147240 0.116146 BFGS: 10 18:00:03 -22.147277 0.038837 BFGS: 11 18:00:03 -22.147282 0.002482 BFGS: 12 18:00:03 -22.147283 0.002807 BFGS: 13 18:00:03 -22.147283 0.004086 BFGS: 14 18:00:03 -22.147285 0.009584 BFGS: 15 18:00:03 -22.147289 0.017552 BFGS: 16 18:00:03 -22.147298 0.029753 BFGS: 17 18:00:03 -22.147319 0.045216 BFGS: 18 18:00:03 -22.147357 0.057658 BFGS: 19 18:00:03 -22.147404 0.049974 BFGS: 20 18:00:03 -22.147431 0.016182 BFGS: 21 18:00:03 -22.147434 0.000131 BFGS: 22 18:00:03 -22.147434 0.000651 BFGS: 23 18:00:03 -22.147434 0.000101 BFGS: 24 18:00:03 -22.147434 0.000008 BFGS: 25 18:00:03 -22.147434 0.000000 BFGS: 26 18:00:03 -22.147434 0.000000 Minimization converged after 26 steps. Maximum force component: 3.0061181462746922e-09 eV/Angstrom Maximum stress component: 4.946631758666847e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[9.27508303e-02 9.27508303e-02 0.00000000e+00] [9.07249170e-01 9.07249170e-01 9.51169634e-33] [4.07249170e-01 5.92750830e-01 5.00000000e-01] [5.92750830e-01 4.07249170e-01 5.00000000e-01]] cellpar = Cell([[4.264286534218876, -2.4179141167878367e-35, -3.07488392420556e-32], [-3.185249495658002e-35, 4.264286534218875, 2.5970017748609218e-17], [1.6832597484087764e-32, 3.4881851366806134e-17, 5.507460776857551]]) forces = [[-3.00611815e-09 -3.00611815e-09 -1.83076210e-26] [ 3.00611815e-09 3.00611815e-09 1.83076210e-26] [ 3.00611815e-09 -3.00611815e-09 -1.83076210e-26] [-3.00611815e-09 3.00611815e-09 1.83076210e-26]] stress = [ 4.94663176e-11 4.94663176e-11 8.02382739e-12 -1.25556836e-28 4.86907323e-36 2.47398782e-52] energy per atom = -5.432285644662113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0