Dear lammps users,
Is there any option in lammps to identify angles ( angles of unitcell ) especially after phase transformation and structural change?
Can anyone tell me a way to calulate lattice parameters and angles?
Your answers would be so helpful.
Best,
Soroush
Dear lammps users,
Is there any option in lammps to identify angles ( angles of unitcell )
especially after phase transformation and structural change?
Can anyone tell me a way to calulate lattice parameters and angles?
please have a closer look at the documentation.
it is all there:
http://lammps.sandia.gov/doc/Section_howto.html#howto_12
axel.
If you mean the shape of the entire simulation box, then
Axel's pointer to the doc pages gives you the necessary
formulas. If you mean identify the crystal orientation
of some small group of atoms within the simulation box,
then the closest thing is the compute centro/atom or
compute cna/atom commands which operate on
an atom's local environment.
Steve
Dear Axel and Steve,
I have a multi-type component system so as written in the cna/atom command, the command is not useful for more than one type atoms.
Regarding to the shape of the entire box, Axel’s pointer to the doc pages gives insights to visualizing the dump file. I do it by VMD. But I do not know how I can calculate the exact lengths and angles. I am searching for any command, any formula or whatever which helps me, if there is.
your answer would be so helpful.
Soroush
Dear Axel and Steve,
I have a multi-type component system so as written in the cna/atom command,
the command is not useful for more than one type atoms.
Regarding to the shape of the entire box, Axel's pointer to the doc pages
gives insights to visualizing the dump file. I do it by VMD. But I do not
know how I can calculate the exact lengths and angles. I am searching for
are you kidding??? have you considered reading the VMD documentation?
any command, any formula or whatever which helps me, if there is.
your answer would be so helpful.
if only your question would be helpful, too...
so what kind of angles *exactly* do you need.
those of the simulation cell, or those between
selected atoms? and if the latter, please explain
in more detail what you want to compute. remember
that we are no mindreaders. what may be obvious
to you is easily confusing to us. all that is detectable
from reading your e-mails is that you want to
compute "some" angles and "some" lengths.
if you want to be a proper researcher, you have
to be able to communicate your thoughts and
ideas precisely and lucidly.
axel.
I am sorry for my questions that seemed vague to you.
I am studying the phase transformation of a system. The initial lattice
structure has these axial lengths and interaxial angles : a≠b≠c ,
alpha=gamma=90 , beta=98. After thermal cycles, I expect a new structure. So
I have to identify the new lattice parameters and interaxial angles of the
lattice structure.
ok. in this case you already *did* get an answer.
just re-read the e-mail thread.
axel.