I have used      thermo_style custom xlat ylat zlat    command to print the lattice parameters out. I expect new parameters to be shown in the log file which prints the thermo_style command's results, if any phase transition happens.
If the thermo_style command is not able to show the change in lattice parameters after structural change, is there any other command to do it?
 
thanks,

From: Steve Plimpton <sjplimp@gmail.com>
To: Nazanin Ebrahimi <nazanin.ebrahimi84@yahoo.com>
Cc: "lammps-users@lists.sourceforge.net" <lammps-users@lists.sourceforge.net>
Sent: Tuesday, March 6, 2012 7:16 PM
Subject: Re: [lammps-users] a question about lattice parameters calculated by thermo_style
 

no - what command are you expecting would do that?

Steve

On Mon, Mar 5, 2012 at 11:23 AM, Nazanin Ebrahimi
<nazanin.ebrahimi84@yahoo.com> wrote:
> Dear axel,
> I have built a BCC structure which has lattice parameter a=b=c=3.015  by the
> lattice command. a phase transition to another structure with these
> parameters is expected : a=3.00  b=4.03  c=4.45 .
> By these conditions, does LAMMPS shows the change in the lattice parameters
> whether the phase transition occure?
> thank you,
> Nazanin
>
> From: Axel Kohlmeyer <akohlmey@gmail.com>
> To: Nazanin Ebrahimi <nazanin.ebrahimi84@yahoo.com>
> Cc: "lammps-users@lists.sourceforge.net"
> <lammps-users@lists.sourceforge.net>
> Sent: Monday, March 5, 2012 6:59 PM
>
> Subject: Re: [lammps-users] a question about lattice parameters calculated
> by thermo_style
>
> On Sun, Mar 4, 2012 at 5:02 PM, Nazanin Ebrahimi
> <nazanin.ebrahimi84@yahoo.com> wrote:
>> Dear all,
>>
>> There is the possibility of having xla, yla, zla ( lattice dimensions) in
>> the thermo_style command. But the initial lattice parameters are shown
>> throughout the simulation. Is it possible for LAMMPS to calculate the new
>> lattice parameters if any phase transition happens? I mean, is it
>> concluded
>> that no phase transition happens due to the constant lattice parameters
>> throughout the whole simulation?
>
> what "lattice" are you referring to?
>
> the one build from the lattice command?
> that one has no meaning for the simulation
> itself; it is simply a template for placing
> atoms in space and conveniently determining
> commensurate geometries.
>
> axel.
>
>>
>> regards,
>> Nazanin
>>
>>
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>
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> Dr. Axel Kohlmeyer
> akohlmey@gmail.com  http://goo.gl/1wk0
>
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