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FixPhonon giving just a peak around zero #16

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MohamedAbdulHameed opened this issue May 28, 2023 · 0 comments
Open

FixPhonon giving just a peak around zero #16

MohamedAbdulHameed opened this issue May 28, 2023 · 0 comments

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@MohamedAbdulHameed
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I have slightly modified the LAMMPS input file example of the usage of FixPhonon to the following:

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?

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