Equilibration or relaxation of HEA

LAMMPS LAMMPS Beginners
1

Hi everyone. I am new to Molecular Dynamics.
I am working on VNbTaTiZr HEA. As I am trying to equalize the material my OVITO always failing to recognize Ti specifically. I have tried both npt and nvt,

min_style cg
minimize 1.0e-40 1.0e-40 1000000 10000000

velocity all create 300 2345674 mom yes rot yes

timestep 0.001

thermo 1000
thermo_style custom step temp pe ke etotal press lx ly lz
thermo_modify lost warn

compute pe_atom all pe/atom
dump 1 all custom 10000 a.trj id type x y z c_pe_atom
dump_modify 1 sort id

fix 0 all npt temp 300 300 0.05 aniso 0 0 0.5
run 50000
unfix 0

write_data relaxed_VNbTaTiZr0.data

The code is something like this.
Can anyone explain what seems to be the issue and how to tackle it.?
Also in my write data file it still recognizing the mass of Ti
LAMMPS data file via write_data, version 22 Jul 2025, timestep = 50281, units = metal

40000 atoms
5 atom types

0.6900628046819435 67.38993719532078 xlo xhi
0.6825293193272515 67.39747068067257 ylo yhi
1.7539681208871656 168.4460318791077 zlo zhi

Masses

1 50.942
2 92.90600000000001
3 180.948
4 47.88
5 91.22

but the same file in OVITO showing
V
Nb
Ta
Type 4
Zr.

2

My periodic table shows that titanium mass is equal to 47.867 amu. Perhaps your value is too far from it?

1 Like
3

This actually makes this a topic for the OVITO section and not LAMMPS.
LAMMPS does not care about elements, it just takes the data you feed it and assumes that you know what you are doing.