Dear Lammps users,
The input file (below) confirms that it produces right MgO bulk structure (the energy of optimised structure is extremely similar as other optimisation code (±1.0E10-3)
The input file only gives only unit cell structure visualisation file.
Is it possible to produce periodic structure visualisation file?
Such as, .cif etc.
Thanking you for your time and advice.
Kind regards,
Kang.
PhD student.
Input file:
------------------------ INITIALIZATION ----------------------------
units real
dimension 3
boundary p p p
atom_style charge
----------------------- ATOM DEFINITION ----------------------------
read_data bulk
neighbor 2.0 bin
#neigh_modify delay 10 one 10000
neigh_modify every 1 delay 0 check yes
------------------------ FORCE FIELDS ------------------------------
pair_style hybrid/overlay coul/long 12.0 buck 12.0
kspace_style ewald 0.000001
pair_coeff * * coul/long
pair_coeff 1 2 buck 21829.732 0.31813 0.0000
pair_coeff 2 2 buck 524950.1768 0.14900 642.904849
set type 1 charge 2.0 # Mg
set type 2 charge -2.0 # O
------------------------- SETTINGS ---------------------------------
variable density equal “(mass(all)*1.660538782) / (vol)”