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Hello Abinit Users,

This is a general (and probably easy) question and hence no input files are attached. According to the Bilbao website, for spgroup=194, the character table contains 12 elements. For example, for 4f Wyckoff positions, the B1g Raman mode is characterized by:

1 -1 1 -1 1 -1 1 -1 1 -1 1 -1

However, the output of ANADDB for such a symmetry shows 24 elements such as:

2 -1 0 -1 0 0 2 0 0 -1 -1 0 2 -1 0 -1 0 0 2 0 0 -1 -1 0.

What is the connection between the ANADDB character table and that of Bilbao for this symmetry? I have not had this problem with monoclinic or orthorhombic symmetries.

Thanks,
Vahid

I figured it out. The 24-element format is given in Bilbao under the irreducible representation under SAM for spgroup=194

Vahid

Yes - please be careful with the ordering of the symops in the list of characters!

Abinit does not always (almost never) choose the Bilbao/International tables order and convention.