Hello Lammps users,

Hi am using Cu system considering different set of planes.

I have taken z as periodic boundary.

**lattice fcc 3.6323**

**# Simulation box**

**region s_box block 0 450 0 200 -90.8075 90.8075 units box**

Z is given dimension as integral multiple of lattice constant.

Now for different planes, at the periodic boundary (Z-axis), atoms are getting distorted except for z plane as 001

lattice fcc 3.6323 orient x 1 1 0 orient y -1 1 0 orient z 0 0 1 **— No distortion**

lattice fcc 3.6323 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 **---- No distortion**

lattice fcc 3.6323 orient x 1 -1 0 orient y 1 1 1 orient z -1 -1 2 **----- Distortion**

lattice fcc 3.6323 orient x -1 1 0 orient y 0 0 1 orient z 1 1 0 **----- ****Distortion**

lattice fcc 3.6323 orient x 1 0 0 orient y 0 1 -1 orient z 0 1 1 **----Distortion**

**Figures are also attached after carrying out CNA. Kindly provide some solution to avoid mismatch of atoms with periodic images.**

Hello Lammps users,

Hi am using Cu system considering different set of planes.

I have taken z as periodic boundary.

*lattice fcc 3.6323 *

*# Simulation box *

*region s_box block 0 450 0 200 -90.8075 90.8075 units box *

Z is given dimension as integral multiple of lattice constant.

that is not sufficient. depending on the choice of orientation. you may

need to have a multiple of 2, 3 or more lattice constants to have clean

periodic continuation.

axel.

Thank you Axel for reply.

Right now the z axis is 50 times the lattice constant. the number (90.8075*2) is also integrally divisible by (2*3.6323) but not by (3*3.6323) .Which dimension then should be chosen for Z. and on what basis? Pl. throw some light.

Till now I could see that 001 z-plane dimension if integrally divisible by lattice constant, then atoms don’t interfere with periodic images.

Thank you Axel for reply.

Right now the z axis is 50 times the lattice constant. the number

(90.8075*2) is also integrally divisible by (2*3.6323) but not by

(3*3.6323) .

Which dimension then should be chosen for Z. and on what basis? Pl. throw

some light.

please grab a crystallography text book and enlighten yourself. it'll be a

more lasting and helpful experience.

axel.