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[Matthieu Verstraete <mjv500@york.ac.uk>]

Ah! That's probably it: as things stand anaddb can only use symmetry to 
complete qpoints, not perturbations. It's written somewhere in the 
tutorials: you have to do all the perturbations for the 3*natom, not just 
the irreducible atoms.

Plus, the gkk have to be merged in the correct order, with all the 
perturbations for one qpoint together. It should give you an error in the 
log, but often doesn't. We are looking into using symmetry to complete the 
perturbations as well, but it's much trickier than for the dynamical 
matrix (anaddb has to be just as smart as abinis for the symmetries!).

Do the missing perturbations, and merge them in the right order with 
mrggkk, and anaddb should not complain anymore.

Tell us what happens.

Matthieu

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Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14