Regarding create_atom_single command

Hi

I am unable create a single interstitial atom at a specified position within a bcc lattice.

The interstitial of a different type(as compared to lattice) appears at some other coordinate instead of appearing at the coordinates set by the create_atoms type single command.

My attempt use the interstitial atom as a probe to map the potential energy landscape within the bcc lattice, hence I am not applying any dynamics to the simulation.

The LAMMPS instructions-

variable s equal 20
variable t equal 300
variable x equal -1.5785
variable y equal -1.5785
variable z equal 3.157

label jumpsite
echo both

shell mkdir GRID
shell mkdir GRID/with_int
shell mkdir GRID/with_int/all
shell mkdir GRID/with_int/interstitial
shell mkdir GRID/with_int/restart
log GRID/with_int/log_example

Basics

units metal
dimension 3
boundary p p p
atom_style atomic
lattice bcc 3.1570
region A block -$s $s -$s $s -$s $s side in units lattice
create_box 3 A

## Atoms
create_atoms 1 region A units lattice
create_atoms 3 single $x $y $z

##Interatomic_Potential

. . . rest of the code

Could you please correct me. I guess some necessary keyword combination is missing with the create atoms command for the interstitial, so that the lattice occupying the sim-box is accounted for.

Hi

I am unable create a single interstitial atom at a specified position
within a bcc lattice.

The interstitial of a different type(as compared to lattice) appears at
some other coordinate instead of appearing at the coordinates set by the *create_atoms
type single* command.

My attempt use the interstitial atom as a probe to map the potential
energy landscape within the bcc lattice, hence I am not applying any
dynamics to the simulation.

The LAMMPS instructions-

variable s equal 20
variable t equal 300
variable x equal -1.5785
variable y equal -1.5785
variable z equal 3.157

label jumpsite
echo both

shell mkdir GRID
shell mkdir GRID/with_int
shell mkdir GRID/with_int/all
shell mkdir GRID/with_int/interstitial
shell mkdir GRID/with_int/restart
log GRID/with_int/log_example

## Basics
units metal
dimension 3
boundary p p p
atom_style atomic
lattice bcc 3.1570
region A block -$s $s -$s $s -$s $s side in units lattice
create_box 3 A

*## Atoms*
*create_atoms 1 region A units lattice*
*create_atoms 3 single $x $y $z*

##Interatomic_Potential

. . . rest of the code

Could you please correct me. I guess some necessary keyword combination is
missing with the create atoms command for the interstitial, so that the
lattice occupying the sim-box is accounted for.

​​the create_atoms single command is working as expected. my guess would be
that you have not noticed, that lattice units are the default (for
historical reasons) and that you expected box units instead, since your
single atom coordinates correspond to -0.5 -0.5 1.0 in lattice units.

axel.