Dear all, I tried to compute the polarization for tetragonal and cubic BaTiO3. I was surprised to see very little difference between the computed values as under. Please advise me if anybody knows about that. I expected the polarization to be zero or small for cubic.
tetragonal batio3: siesta: Macroscopic polarization per unit cell (a.u.): siesta: Along the lattice vectors 75.400102 75.400102 76.154103 siesta: Along cartesian directions 75.400102 75.400102 76.154103 siesta: Macroscopic polarization per unit cell (Debye): siesta: Along the lattice vectors 191.648076 191.648075 193.564556 siesta: Along cartesian directions 191.648076 191.648075 193.564556 cubic batio3: siesta: Macroscopic polarization per unit cell (a.u.): siesta: Along the lattice vectors 75.400102 75.400102 75.400102 siesta: Along cartesian directions 75.400102 75.400102 75.400102 siesta: Macroscopic polarization per unit cell (Debye): siesta: Along the lattice vectors 191.648075 191.648075 191.648075 siesta: Along cartesian directions 191.648075 191.648075 191.648075 thanks, Ghous
