On 23/04/2024 10:10, Alireza Ghasemi wrote:
Can QE be called as a library? For example, a small program that
provides a structure to a QE routine and the routine returns energy and
forces, or possibly more than these two quantities?
it can, sort of. There are routines that perform a
Dear Prasenjit Ghosh,
Please refer to Figure 1 in the original ESM paper (PRB 73, 115407 (2006)). The
position of the right edge of the unit cell is z_0, while the position of the
ESM region is z_1. Thus, the definition of esm_w is as follows:
esm_w=z_1−z_0
Typically, we try to keep the
Dear all,
I am trying to perform calculations for a charged system with assume_isolated =
"esm" and using a vacuum/metal boundary condition (esm_bc='bc3').
However, I am confused regarding how to choose the position offset for the
start of the effective screening region (esm_w).
Some
Dear QE users/developers
Can QE be called as a library? For example, a small program
that provides a structure to a QE routine and the routine returns
energy and forces, or possibly more than these two quantities?
Perhaps, an interface in the form of
