[QE-developers] fractional translations
Davide Ceresoli
davide.ceresoli at cnr.it
Tue Dec 17 12:05:10 CET 2019
Dear QE developers,
I've noticed the following change in 6.5:
* fractional translations "ftau" in FFT grid units no longer existing as global
variables: replaced by "ft", in crystal axis, computed locally where needed (in
real-space symmetrization only)
This change affects the symmetrization of chemical shifts of QE-GIPAW.
I've never been good in group theory and symmetry. Can you help me to recover
the behavior of QE pre-6.5?
Thank you in advance.
D.
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