creating simulation box which is having half bcc rest of fcc

LAMMPS LAMMPS Mailing List Mirror
1

Dear lammps users,

I want to create simulation box which is having half bcc atoms and rest of half fcc atoms ,is it possible?

lattice bcc 2.855
region simbox block 0 80 0 10 0 10

create_box 1 simbox
create_atoms 1 region simbox
---------------fcc atoms---------------------------------------------
lattice fcc 3.55
#region sim block 0 20 0 10 0 10

create_box 2 sim
create_atoms 2 region sim

I tried ,but did not get

2

Dear lammps users,

      I want to create simulation box which is having half bcc atoms and
rest of half fcc atoms ,is it possible?

yes.

lattice bcc 2.855
region simbox block 0 80 0 10 0 10

create_box 1 simbox
create_atoms 1 region simbox
---------------fcc atoms---------------------------------------------
lattice fcc 3.55
#region sim block 0 20 0 10 0 10

create_box 2 sim
create_atoms 2 region sim

I tried ,but did not get

it *cannot* work this way, because there can be only one simulation
cell. you have to choose your box so that it is commensurate with
*both* lattices and create it accordingly.

as with many of your other e-mails, these are all *fundamental*
issues, that can be resolved simply through reading the documentation
more carefully and also searching the mailing list archives for
answers to similar questions. most of your questions are *extremely*
trivial.

axel.

3

From the lattice command doc page:

Note that the lattice command can be used multiple times in an input script. Each time it is invoked, the lattice attributes are re-defined and are used for all subsequent commands (that use lattice attributes). For example, a sequence of lattice, region, and create_atoms commands can be repeated multiple times to build a poly-crystalline model with different geometric regions populated with atoms in different lattice orientations.