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Re: [lammps-users] How to convert a triclinic simulation box into cubic
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Re: [lammps-users] How to convert a triclinic simulation box into cubic


From: Ray Shan <rshan@...1795...>
Date: Wed, 1 Nov 2017 17:44:21 +0000

What type of mechanical test and why can’t it be applied to a triclinic cell?

Ray

On 11/1/17, 10:43 AM, "Khourshaei Shar, Ali" <akhoursh@...6666...> wrote:

Hi Ray,


Thanks for your response. Actually there is a reason. I need to simulate a mechanical test and for that, I need a cubic simulation box. So, how can I do that ?

Ali


From: Ray Shan <rshan@...1795...>
Sent: Wednesday, November 1, 2017 1:38:26 PM
To: Khourshaei Shar, Ali
Cc: lammps-users@lists.sourceforge.net
Subject: Re: [lammps-users] How to convert a triclinic simulation box into cubic
 
The manual is correct.  I wonder if there is a legitimate reason for converting the triclinic cell to orthorhombic?  Elastic constants from triclinic crystals are just as valid.

Ray

On 11/1/17, 9:55 AM, "Khourshaei Shar, Ali" <akhoursh@...6666...> wrote:

Dear LAMMPS users,

Hi,


Actually I'm a bit confused. In the following link which is manual of LAMMPS it says that " If the simulation box is currently triclinic and has non-zero tilt in xy, yz, or xz, then it cannot be converted to an orthogonal box ". 

http://lammps.sandia.gov/doc/change_box.html

On the other hand, some peopole on this forms suggested to use change_box command. What should I do ?! By the way, I have a triclinic simulation box and I should convert it into a cubic before doing my simulations.

Sincerely,

Ali