Hii all,
I have been working with BCC crystal in crystal orientation (001). Now , I have to orient the z axis of simulation box in [111] direction of crystal. I have used the following command as per given in the manual.
lattice bcc 3.304 origin 0.0 0.0 0.0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
On running the script
The log.lammps file shows following:
lattice bcc 3.304 origin 0.0 0.0 0.0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
Lattice spacing in x,y,z = 4.67256 5.39541 5.7227
Can anyone tell how is this lattice spacing being calculated by LAMMPS? Is it primitive unit cell dimensions?
regards,
Nidhi.
Hii all,
I have been working with BCC crystal in crystal orientation (001). Now , I have to orient the z axis of simulation box in [111] direction of crystal. I have used the following command as per given in the manual.
lattice bcc 3.304 origin 0.0 0.0 0.0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
On running the script
The log.lammps file shows following:
lattice bcc 3.304 origin 0.0 0.0 0.0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
Lattice spacing in x,y,z = 4.67256 5.39541 5.7227
Can anyone tell how is this lattice spacing being calculated by LAMMPS? Is it primitive unit cell dimensions?
from the documentation of the lattice command:
If the spacing option is not specified, the lattice spacings are
computed by LAMMPS in the following way. A unit cell of the lattice is
mapped into the simulation box (scaled and rotated), so that it now
has (perhaps) a modified size and orientation. The lattice spacing in
X is defined as the difference between the min/max extent of the x
coordinates of the 8 corner points of the modified unit cell (4 in
2d). Similarly, the Y and Z lattice spacings are defined as the
difference in the min/max of the y and z coordinates.
for more information, please check out (all of)
https://lammps.sandia.gov/doc/lattice.html
axel.