VASP couldn't identify the symmetry of a large supercell correctly?
Posted: Sat Mar 20, 2010 9:14 am
If you want vasp to find a bcc unit cell you have to set your lattice vectors as for a bcc cell and NOT for simple cubic!!!
eg:
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
The only other possiblility is that the cubic structure is unstable and you converge towards a bcc structure.
greetings
eg:
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
The only other possiblility is that the cubic structure is unstable and you converge towards a bcc structure.
greetings