Total energy calculation with different lattice symmetries
Posted: Thu Jun 22, 2006 1:41 pm
Dear vasp users,
I want to calculate groundstate structure of tetragonal-BaTiO3 and rhombohedral-BaTiO3
But I don't know how to set the unit cell in tetragonal phase or rhombohedral phase.
Whether it is right or not that:
We set the lattice symmetry in the POSCAR via atomic positions?
thanks very much!
<span class='smallblacktext'>[ Edited ]</span>
I want to calculate groundstate structure of tetragonal-BaTiO3 and rhombohedral-BaTiO3
But I don't know how to set the unit cell in tetragonal phase or rhombohedral phase.
Whether it is right or not that:
We set the lattice symmetry in the POSCAR via atomic positions?
thanks very much!
<span class='smallblacktext'>[ Edited ]</span>