Hi all,
I am trying to simulate a Na2O-Al2O3-SiO2 glass with reax/c. As shown in the input file below - Equilibrating at 300K, gives me Si-O average bond length of 1.55-1.56 Angstrom instead of 1.61A, which is reported by many experimental studies. I have also run the code for 3000K which gave me shorter bond length than what is expected. I have also tried different timestep and thermostats. At this moment, I have a very bad glass structure. I am hoping for any suggestion that I can get. Thank you very much for your time.
Sincerely,
Ruhil Dongol
REAX potential for Soda-aluminosilicate glass system
…
units real
dimension 3
boundary p p p
atom_style charge
#read_data data.NaAlSi-1
read_restart restart.min1.NaAlSi1
#read_restart restart.300K.NaAlSi2
pair_style reax/c NULL
pair_coeff * * ffield.duin O Na Al Si
fix 99 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
timestep 0.01
#dump 2 all xyz 1000 md.xyz
#dump 1 all xyz 1000 traj.xyz
thermo 100
thermo_style custom step etotal temp press pe vol lx dt time
#------------------------------300K-------------------------------
print “Equilibration at 300K”
reset_timestep 0
velocity all create 300 858939
fix 1 all npt temp 300 300 10 iso 0 0 10
timestep 0.01
dump 2 all xyz 1000 traj.300K.duin
run 400000
unfix 1
print “Equilibration Completed”
write_restart restart.300K.NaAlSi.duin