Forum Navigation
You need to log in to create posts and topics.

Doubt- Common Neighbor Analysis

Dear Sir,

I tried using the "compute cna" command to predict the local crystal structure. However I am unable to understand how the output is read. I am simulating an fcc (initial) crystal of Argon. The output is:

"Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 9 9 9
2 neighbor lists, perpetual/occasional/extra = 1 1 0

(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard

(2) compute cna/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard

Setting up Verlet run ...
Unit style : metal
Current step : 1
Time step : 0.001"

Should not the compute cna command give a numerical value say 1 (fcc)  3 for bcc and so on? Request you to kindly help me with this.

Hello, Anirudh

While exporting use file type as "Table of values"

It will give numerical values.

Thank you

Hi Anirudh,

I think you might have confused this user forum with the LAMMPS mailing list, where you can ask your questions regarding the use of the simulation code lammps.

If you have any specific questions about the use of OVITO, feel free to post them here. Note, that you can perform a Common Neighbor Analysis with OVITO during post-processing of your simulation results.

-Constanze

Okay, thank you Prashant Sir and Constanze Ma'am for your reply.