element:
N
lattice type:
diamond
modelname:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms
Exception message:
ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=28 str(i+1)=25
 (src/REAXFF/reaxff_forces.cpp:9


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms
Exception message:
ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=46 str(i+1)=25
 (src/REAXFF/reaxff_forces.cpp:9


Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.5 Angstroms
Exception message:
ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=28 str(i+1)=25
 (src/REAXFF/reaxff_forces.cpp:9


Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 4.0 Angstroms
Exception message:
ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=28 str(i+1)=25
 (src/REAXFF/reaxff_forces.cpp:9


Attempting to perform relaxation using initial lattice constant guess of 4.5 Angstroms

Optimization terminated successfully.
         Current function value: -27.220256
         Iterations: 27
         Function evaluations: 58
{'lattice_constant': 4.167405217140913, 'cohesive_energy': 3.4025320354085786, 'element': 'N', 'species': 'N" "N" "N" "N" "N" "N" "N" "N', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 27, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}