Ni3Al bulk structure
14. tetr generates an xyz file called geom.xyz. Preview the geometry with any graphical program. Here, we use XMakemol.
13. From the section ‘‘General settings’’ we can save the structure by typing S. Then press 8 to save as a VASP POSCAR file. Next type C to save the atomic positions as Cartesian coordinates.
Save the structure
VASP input file format
The geometry is saved in Cartesian coordinates
Ni
Ni
Ni
Al
Ni3Al unit cell
15. With option Bb we can breed the unit cell to see the period structure. Type for example 3 times (-1 1 ) for each direction (see below) :
Ni3Al periodic structure
Al
Ni
Note that this way we only generate the supercell for visualisation purposes; the actual unit cell has not changed.
