Regarding atom jumping

Dear LAMMPS users and developers,

I working on yttria stablilized zirconia(YSZ) system , in which oxygen atoms are moves through vacancy mechanisam in YSZ crystal structure.

I want to find out

  1. oxygen jumping frequency

  2. total number of jumps of oxygen in yttria stabilized zirconia crystal structure .

Can anyone helping , is there any possibility to find particular atom jump in a system through lammps.

Thanks in advance.

Regards,

Immy

Dear LAMMPS users and developers,

I am working on yttria stablilized zirconia(YSZ) system , in which oxygen atoms are moves through vacancy mechanisam in YSZ crystal structure.

I want to find out

  1. oxygen jumping frequency

  2. total number of jumps of oxygen in yttria stabilized zirconia crystal structure .

Can anyone helping , is there any possibility to find particular atom jump in a system through lammps.

Thanks in advance.

Regards,

Immy

there is no need to post the very same question 3 (three!) times. even
if it was not posted perfectly, it is better to wait before reposting
at least 2 business days, rather than bother people with those
additional e-mails. all you achieve is upsetting or annoying people.

Dear LAMMPS users and developers,

I am working on yttria stablilized zirconia(YSZ) system , in which oxygen atoms are moves through vacancy mechanisam in YSZ crystal structure.

I want to find out

1. oxygen jumping frequency

2. total number of jumps of oxygen in yttria stabilized zirconia crystal structure .

Can anyone helping , is there any possibility to find particular atom jump in a system through lammps.

you can probably use fix store/state to store coordinates from the
previous step (best use unwrapped coordinates) and then determine the
delta to the current time step and express this in an atom style
variable, but it looks to me, that it'll be just as well, if not
better to do this kind of analysis in post processing. to identify a
proper "jump" you need to wait a certain number of time steps anyway,
so it may be simpler to write a little custom analysis code, rather
than hack a complex LAMMPS input script.

axel.

Your question(s) have been posted to LAMMPS mailing list and was answered. Please avoid posting the same questions again.

Ray