From: users on behalf of Mostafa
Youssef via users
Sent: Tuesday, 19 January 2021 7:44 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Finite electric field polarisation
Dear Terry,
The dipole results need post-processing. One needs to subtract n x
Dear Terry,
The dipole results need post-processing. One needs to subtract n x
polarization quantum to obtain a meaningful polarization. n is an
integer.
Consider a simple dielectric like MgO at zero field. pw.x may give you
different dipoles in all directions, although physically in all
Hi folks
I am trying to perform some finite field calculations on a
moderate-sized cell (~1000 Ang^3), using PW example 10 as a guide.
When doing a zero field calculation (all efield_cart zero) the total
energy converges happily to whatever level I want (e.g. conv_thr=1.d-9).
However, the
