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Re: [lammps-users] How to convert simulation box type
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Re: [lammps-users] How to convert simulation box type

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 31 Oct 2017 15:45:16 -0400

On Tue, Oct 31, 2017 at 12:56 AM, Khourshaei Shar, Ali
<akhoursh@...6666...> wrote:
> Dear Sara and Andrew,
> I really appreciate your responses. About the ambiguity of my question,

ambiguous is a rather euphemistic attribute.

> Actually I have a structure with monoclinic lattice structure ( So my .cif
> file is monoclinic ). For the sake of simulation, I need to have a cubic
> simulation box. But if I use that .cif file obviously it is not cubic. By

create your proper monoclinic geometry cell from the cif file. be
careful to expand all symmetries, remove redundant positions and note
fractional occupations, if they exist.

from that you can create a supercell. how many times you need to
replicate in the direction of the tilted axis depends on the amount of
tilt. it has to add up to approximately the length of one unit cell in
x direction, so that you can reset the box to be cubic and still have
a correct periodic boundary.

> the way, my apology to send the question several time. I wasn't familiar of
> how this community works.

please see:

and especially:

and use common sense.


> Sincerely,
> Ali

Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.