[QE-users] Spontaneous polarization in monolayer

[Bezzerga Djamel]

Hi ,
I reproduced your PRL paper on NbN monolayers https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.037601.
I am following the steps as described by Quantum espresso example file on PbTiO3. But with this method, I am getting really weird numbers for polarization (really large numbers are coming). Also QE write the results C/m^2. That means it is dividing the dipole moment by volume.Is QE using the volume of the unit cell which includes vacuum also ?
Best regardsDjamel 
 
Could you please help me in figuring out where am I going wrong? I attached my scf input file and the non-scf input and output files to calculate the polarization by implementing berry phase rule. The files b1, and b2 corresponds to the direction of polarization along x and z-direction.
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