[Pw_forum] "Centering" Requirement of ESM
lorenzo.paulatto at impmc.upmc.fr
Fri Jul 28 22:15:57 CEST 2017
It does not matter, it is only need to be roughly centered
Written on a virtual keyboard with real fingers
On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr." <
r.molt.chemical.physics at gmail.com> wrote:
> Good evening,
> I am confused by the "centering" requirements of ESM. It is stated that:
> Requires cell with a_3 lattice vector along z,
> normal to the xy plane, with the slab centered
> around z=0. Also requires symmetry checking to be
> disabled along z, either by setting nosym <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nosym> = .TRUE.
> or by very slight displacement (i.e., 5e-4 a.u.)
> of the slab along z.
> I have constructed a slab which is symmetric about the xy plane and
> centered around z=0 contour. This is fine and good.
> However, once I add the adsorbate molecule, I cannot have
> symmetry...unless it is intended that I add the same adsorbate molecule on
> the "bottom" of the simulation, too? I am unclear what is meant by the slab
> being "centered." Center of mass? Center of symmetry?
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users