Dear Lammps Community,
I am trying to obtain amorphous SiO2 using ReaxFF potential:
“ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems”, J. Phys. Chem. A 2003, 107, 3803-3811.
The ReaxFF potential seems to be not working properly for my system as atoms fly away.
Could you please give me a hint where the problem could be?
Data file created in TopoTools is attached.
data.quartz (5.47 KB)
Dear Lammps Community,
I am trying to obtain amorphous SiO2 using ReaxFF potential:
"ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems", J.
Phys. Chem. A 2003, 107, 3803-3811.
is this a potential that is shipped with LAMMPS? i don't recall that
this is included.
The ReaxFF potential seems to be not working properly for my system as atoms
fly away.Could you please give me a hint where the problem could be?
Data file created in TopoTools is attached.
the data file without the potential file is useless, since this
doesn't seem to be a potential file that is bundled with LAMMPS.
----------------------
Input script:#Initialization##
units metal
you are using metal units here, but all reaxff examples in LAMMPS use
"real" units. has your potential file been suitably adapted for real
units?
Dear Axel,
you are using metal units here, but all reaxff examples in LAMMPS use
"real" units. has your potential file been suitably adapted for real
units?
Thank you very much, that was the problem. I changed metal units to real, and accordingly the time step value from picosec to femtosec, and the system seems to be behaving correctly.
the data file without the potential file is useless, since this
doesn't seem to be a potential file that is bundled with LAMMPS.
I use potential file from the supporting file to the paper:
http://pubs.acs.org/doi/abs/10.1021/jp3086649
I downloaded the file (jp3086649_si_002.txt) and modified it to be "ffield.reax".
Thank you.
Best Regards,
Evgeniya
ffield.reax (19.7 KB)