ABINIT Discussion Forums

Dear all
My structure parameters
acell 7.542 7.542 7.791
angdeg 90.0 90.0 120.0
xred 0.00 0.00 0.00
0.50 0.00 0.50
0.00 0.50 0.50
0.50 0.50 0.00
0.50 0.50 0.46
In out.file
DATASET 1 : space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.)
l want to know the structure parameters of rhombohedral phase PZT or others perovskite structure.
Thanks a lot.
jlwindy

In out.file
symlatt : the Bravais lattice is hP (primitive hexagonal)

--- !COMMENT
src_file: m_symfind.F90
src_line: 815
message: |
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 6, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions. Start deforming the primitive vector set.
...


symlatt : the Bravais lattice is oC (one-face-centered orthorhombic)
symspgr : spgroup= 35 Cm m 2 (=C2v^11)

How to understand it?