Dear lammps users,
I hope to calculate a velocity autocorrelation function of D2O to get new phonon density.
And this is my input commends.
velocity all create 1.0 12345689 dist uniform
fix 2 all nve temp 298.0 298.0 100.0
compute RDF all rdf 500 1 1 1 2 2 2
fix 3 all ave/time 2 100 5000 c_RDF[] file d2o.rdf mode vector
compute vac all vacf
fix 4 all ave/time 1 10 100 c_vac[] mode vector file vacf.dat
neighbor 2.0 bin
neigh_modify delay 0 every 10 check yes
thermo 100
thermo_style custom step temp press vol
thermo_modify norm no flush yes
dump waterdump all atom 5000 298K.1Bar.dump
dump 1 all xyz 100 movie.xyz
dump_modify 1 element H O
timestep 0.1
run 10000
I attached my VACF result.
but I think something is wrong.
I couldn’t find what is wrong with my commends.
I’m looking forward to your advice.
Best regards,