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variable T equal 300
variable dt equal 0.001
units metal
atom_style atomic
dimension 3
boundary p p p
timestep ${dt}
read_data data.pos
# Interatomic potential
pair_style eam/fs
pair_coeff * * potential.eam.fs U N
neighbor 2. bin
neigh_modify delay 0 every 1 check yes once no
velocity all create $T 987654 rot yes mom yes dist gaussian
thermo 100
thermo_style custom step temp press vol etotal ke pe
fix 1 all npt temp $T $T $(100*dt) iso 1. 1. $(1000*dt) pchain 8 drag 2.
fix 2 all phonon 1 10500000 500000 map.in $T nasr 1
run 10500000
and I am just getting a peak centered at zero when I try to plot the phonon DOS.
What I am doing wrong?
The text was updated successfully, but these errors were encountered:
I have slightly modified the LAMMPS input file example of the usage of FixPhonon to the following:
and I am just getting a peak centered at zero when I try to plot the phonon DOS.
What I am doing wrong?
The text was updated successfully, but these errors were encountered: