lattice parameters and angles

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.



Soroush

— On Wed, 5/2/12, Axel Kohlmeyer <[email protected]…36…24…> wrote:




> From: Axel Kohlmeyer [email protected]
> Subject: Re: [lammps-users] lattice parameters and angles
> To: “soroush latifinia” <[email protected]…16…>
> Cc: “lammps mailing list” [email protected], “Steve Plimpton” <[email protected]…33…24…>
> Date: Wednesday, May 2, 2012, 6:14 AM
>
> On Wed, May 2, 2012 at 2:51 AM, soroush latifinia
> <[email protected]…16…> wrote:
> > 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.
>
> > Soroush
> >
> > From: Steve Plimpton <[email protected]>
> > To: Axel Kohlmeyer <[email protected]…12…24…>
> > Cc: soroush latifinia <[email protected]…36…16…>; lammps mailing list
> > <[email protected]…7…rge.net>
> > Sent: Tuesday, May 1, 2012 11:31 PM
> > Subject: Re: [lammps-users] lattice parameters and angles
> >
> > 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
> >
> > On Tue, May 1, 2012 at 10:42 AM, Axel Kohlmeyer <[email protected]…24…> wrote:
> >> On Tue, May 1, 2012 at 9:24 AM, soroush latifinia
> >> <[email protected]…16…> wrote:
> >>> 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.
> >>
> >>
> >>> Your answers would be so helpful.
> >>>
> >>> Best,
> >>> Soroush
> >>>
> >>>
> >>> ------------------------------------------------------------------------------
> >>> Live Security Virtual Conference
> >>> Exclusive live event will cover all the ways today’s security and
> >>> threat landscape has changed and how IT managers can respond. Discussions
> >>> will include endpoint security, mobile security and the latest in malware
> >>> threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
> >>> _______________________________________________
> >>> lammps-users mailing list
> >>> [email protected]
> >>> https://lists.sourceforge.net/lists/listinfo/lammps-users
> >>>
> >>
> >>
> >>
> >> –
> >> Dr. Axel Kohlmeyer
> >> [email protected]…24… http://goo.gl/1wk0
> >>
> >> College of Science and Technology
> >> Temple University, Philadelphia PA, USA.
> >>
> >>
> >> ------------------------------------------------------------------------------
> >> Live Security Virtual Conference
> >> Exclusive live event will cover all the ways today’s security and
> >> threat landscape has changed and how IT managers can respond. Discussions
> >> will include endpoint security, mobile security and the latest in malware
> >> threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
> >> _______________________________________________
> >> lammps-users mailing list
> >> [email protected]
> >> https://lists.sourceforge.net/lists/listinfo/lammps-users
> >
> >
>
> –
> Dr. Axel Kohlmeyer
> [email protected] http://goo.gl/1wk0
>
> College of Science and Technology
> Temple University, Philadelphia PA, USA.

|

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.