See above to learn how PWscf finds symmetry operations.
Some of them might be missing because:
- the number of significant figures in the atomic positions is not
large enough.
In file PW/eqvect.f90, the variable accep is
used to decide whether a rotation is a symmetry operation.
Its current value (10-5
) is quite strict: a rotated atom must
coincide with another atom to 5 significant digits.
You may change the value of accep and recompile.
- they are not acceptable symmetry operations of the Bravais
lattice.
This is the case for C60
, for instance: the Ih
icosahedral
group of C60
contains 5-fold rotations that are incompatible
with translation symmetry.
- the system is rotated with respect to symmetry axis.
For instance: a C60
molecule in the fcc lattice will have 24
symmetry operations (Th
group) only if the double bond is
aligned along one of the crystal axis; if C60
is rotated in
some arbitrary way, pw.x may not find any symmetry, apart
from inversion.
- they contain a fractional translation that is incompatible with
the FFT grid (see previous paragraph).
Note that if you change cutoff or unit cell volume, the
automatically computed FFT grid changes, and this may explain
changes in symmetry (and in the number of k-points as a
consequence) for no apparent good reason (only if you have
fractional translations in the system, though).
- a fractional translation, without rotation, is a symmetry
operation of the system. This means that the cell is actually
a supercell. In this case, all symmetry operations containing
fractional translations are disabled.
The reason is that in this rather exotic case there is no simple
way to select those symmetry operations forming a true group, in
the mathematical sense of the term.
The PWSCF Group - 2005-11-18