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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== 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 18:00:05 -16.483424 2.736362 BFGS: 1 18:00:05 -15.765005 11.870791 BFGS: 2 18:00:05 -16.528877 0.177095 BFGS: 3 18:00:05 -16.529184 0.052912 BFGS: 4 18:00:05 -16.529346 0.061113 BFGS: 5 18:00:05 -16.530104 0.250052 BFGS: 6 18:00:05 -16.531731 0.501124 BFGS: 7 18:00:05 -16.535601 0.889951 BFGS: 8 18:00:05 -16.539725 1.113399 BFGS: 9 18:00:05 -16.544531 1.228039 BFGS: 10 18:00:05 -16.550119 1.252314 BFGS: 11 18:00:05 -16.556505 1.184902 BFGS: 12 18:00:05 -16.563505 1.014121 BFGS: 13 18:00:05 -16.570370 0.731396 BFGS: 14 18:00:05 -16.575467 0.363100 BFGS: 15 18:00:05 -16.577137 0.045539 BFGS: 16 18:00:05 -16.577165 0.005359 BFGS: 17 18:00:05 -16.577165 0.005200 BFGS: 18 18:00:05 -16.577168 0.008065 BFGS: 19 18:00:05 -16.577174 0.016348 BFGS: 20 18:00:05 -16.577190 0.029986 BFGS: 21 18:00:05 -16.577227 0.046988 BFGS: 22 18:00:05 -16.577298 0.061722 BFGS: 23 18:00:05 -16.577398 0.055293 BFGS: 24 18:00:06 -16.577464 0.023224 BFGS: 25 18:00:06 -16.577474 0.005824 BFGS: 26 18:00:06 -16.577475 0.000792 BFGS: 27 18:00:06 -16.577475 0.000045 BFGS: 28 18:00:06 -16.577475 0.000004 BFGS: 29 18:00:06 -16.577475 0.000000 BFGS: 30 18:00:06 -16.577475 0.000000 Minimization converged after 30 steps. Maximum force component: 4.324650985747522e-09 eV/Angstrom Maximum stress component: 9.790650437733108e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[1.00888756e-01 1.00888756e-01 1.13942525e-33] [8.99111244e-01 8.99111244e-01 0.00000000e+00] [3.99111244e-01 6.00888756e-01 5.00000000e-01] [6.00888756e-01 3.99111244e-01 5.00000000e-01]] cellpar = Cell([[3.842022299257188, -1.8067700418046976e-35, -3.05261748719341e-32], [-2.9023166704905226e-35, 3.842022299257187, 1.1758134251008472e-17], [2.1481930443510677e-32, 1.8136583495787625e-17, 4.901766782259034]]) forces = [[-4.32465099e-09 -4.32465099e-09 -1.32351713e-26] [ 4.32465099e-09 4.32465099e-09 1.32351727e-26] [ 4.32465099e-09 -4.32465099e-09 -1.32351727e-26] [-4.32465099e-09 4.32465099e-09 1.32351710e-26]] stress = [ 9.79065044e-11 9.79065044e-11 9.24557997e-12 4.90114825e-27 -4.09060887e-35 -2.81873770e-50] energy per atom = -4.056270539009076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0