LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] input file command create_atoms
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] input file command create_atoms


From: Javier Goicochea <goicox@...24...>
Date: Fri, 24 Jul 2009 17:52:08 +0200

Hi Pierre-Antoine,

You are close, but try:

units          metal
dimension      3
boundary       p p p
atom_style     atomic
variable       xx equal 3

# Atom definition
lattice        diamond 5.44
region         box block 0 ${xx} 0 ${xx} 0 ${xx}
create_box     2 box
create_atoms   1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 2 basis 6 2 basis 7 2 basis 8 2

# Force fields
mass           1 28.0855
mass           2 12.01...

Please change the lattice parameter!

Javier



On Fri, Jul 24, 2009 at 3:55 PM, <lammps-users-request@...13...ge.net> wrote:
Send lammps-users mailing list submissions to
       lammps-users@lists.sourceforge.net

To subscribe or unsubscribe via the World Wide Web, visit
       https://lists.sourceforge.net/lists/listinfo/lammps-users
or, via email, send a message with subject or body 'help' to
       lammps-users-request@lists.sourceforge.net

You can reach the person managing the list at
       lammps-users-owner@lists.sourceforge.net

When replying, please edit your Subject line so it is more specific
than "Re: Contents of lammps-users digest..."


Today's Topics:

  1. Re: input file command create_atoms (P-A Geslin)
  2. Re: LAMMPS hangs (ritwik kavathekar)
  3.  Shake Determinant 0.0 (Estefania Gonzalez Solveyra)


----------------------------------------------------------------------

Message: 1
Date: Fri, 24 Jul 2009 12:42:39 +0200
From: P-A Geslin <pa.geslin@...1414...2...>
Subject: Re: [lammps-users] input file command create_atoms
To: lammps-users@...44...s.sourceforge.net
Message-ID: <4A69901F.8000701@...472...>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Hello,

   I am a new user of lammps and I am trying to draw a periodic
structure of Silicon carbide in a diamond structure. So basically I want
to put Si atoms on certain basis of the lattice and C atoms on the
others. But I think I misunderstand the syntax of the create_atoms
command in the input file. I understand the syntax of create_atoms like
that :

create_atoms        type_of_atom(1=Si or 2=C)        box        basis
    lattice_basis(1...8 for diamond)        type_of_atom(again 1 or 2)


So here is my inputfile :


   lattice     diamond 4.36

   region        box block 0 2.0 0 2.0 0 2.0
   create_box    2 box

   create_atoms    1 box basis 1 1
   create_atoms    2 box basis 2 2
   create_atoms    1 box basis 3 1
   create_atoms    2 box basis 4 2
   create_atoms    1 box basis 5 2
   create_atoms    1 box basis 6 2
   create_atoms    2 box basis 7 1
   create_atoms    2 box basis 8 1

But when I visualize in with xmovie, there are always several atoms on
one lattice spot. I tried with only the first 2 create_atoms lines but
the same problem appeared on the 2 basis concerned.

   Thanking you in advance,

         Pierre-Antoine Geslin



-----------------------------