
# Ferroelectric phase of SnTiO3 (P4mm symmetry).
# Ceperley-Alder LDA functional for exchange and correlation.
# 4 x 4 x 4 Monkhorst-Pack grid.

# In siesta:
# Basis set optimized in the ferroelectric phase of SnTiO3 with 400 Ry.
# Atomic optimization carried out with 1200 Ry
# Configuration for Sn pseudopotential: 5s2, 5p2, 5d0, 4f0
# Configuration for Ti pseudopotential: 3s2, 3p6, 3d2, 4f0
# Configuration for O pseudopotential:  2d2, 2p4, 3d0, 4f0

                        Siesta           All electron     PWPP
a (Ang)                3.796097          3.812            3.800
c (Ang)                4.259883          4.250            4.093   
c/a                    1.122             1.115            1.077
Delta Ti               0.4508            0.4334           0.436
Delta Ox (Oy)          0.3396            0.3223           0.339
Delta Oz              -0.1385           -0.1567          -0.137

The all electron results are taken from the paper
by Y. Urtani et al., Jpn. J. Appl. Phys. 47, 7735-7739 (2008),
and the PWPP results correspond to Ref. 7 in the previous paper.
