[Wien] wrap

shahrbano rahimi shahrbanorahimi60 at gmail.com
Fri May 28 18:31:25 CEST 2021


Dear Prof. Rubel Oleg and WIEN2k users,

I have a general question concerning Berry phase calculations.

Would you, please, let me know that in the BerryPI package whether only the
ionic and electronic parts of the phase are wrapped into the [-pi, pi] or
the total phase is also wrapped into this interval. By this I mean that if
the total phase after summing the wrapped ionic and electronic parts became
larger than pi or smaller than -pi, whether the BerryPI package also wraps
the total phase into the interval [-pi, pi] or leaves it to be located
outside of the interval?

The BerryPI version: 1.4.0 (May 25, 2018)

The Wien2k version:18.2

Sincerely,
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