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irreducible-representations / irrep

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Espresso #6

Closed MIraola closed 4 years ago

MIraola commented 4 years ago

Found 2 bugs:

In the definition of function sortIG of kpoints.py and in the call to it in __init_espresso of __kpoints.py
In the comparison of t(table) & t(spglib) of _get_irreps_table, I set a default tolerance 1e-6, rather than 1e-8, which has been problematic in a particular QE calculation.

Also, I added the example of Bi HOTI.