Dear users and developers,
I calculated the electric polarization of two structures, Ca3Mn2O7 and
Ca3Ti2O7, and I need some help to make sense of the results,
particularly the polarization quantum.
At the output file for Ca3Ti2O7, where QE summarizes the results, it
is printed a mod 2:
TOTAL PHASE: -0.53697 (mod 2)
In this case, the polarization quantum is twice what it should be
(using the analytical expression). For Ca3Mn2O7, it prints mod 1 and
the polarization is the same as the one calculated analytically.
What is this mod and why this diference? What is the correct
polarization quantum of Ca3Ti2O7: the one printed by QE or this value
divided by 2?
Thanks in advance for your help!
Michel L. Marcondes
Post-doctoral Research Scientist
University of Sao Paulo
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