Hi Chiara,
Thank you very much for your response and the suggestions. In the mean
time I found a way to calculate berryphase in QE using "lberry=.true"
along the specified direction. The outputs prints like below
-------------------------
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.36908 (mod 1)
Electronic Phase: 0.61352 (mod 2)
TOTAL PHASE: 0.98260 (mod 1)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 1
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 13.5181184 (mod 13.7574631) (e/Omega).bohr
P = 0.0006879 (mod 0.0007001) e/bohr^2
P = 0.0393280 (mod 0.0400243) C/m^2
The polarization direction is: ( 1.00000 , 0.00000 , 0.00000 )
----------------------------------------------------
Do you have any idea if this can be connected to Z2 invariant in Zak
phase for 1D system?
Any suggestion from other experts would be highly appreciated.
Thanks
Rameswar
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